data_mmcif_ma.dic _datablock.id mmcif_ma.dic _datablock.description ; This data block holds the extension dictionary for structural models obtained using computational methods. This extension is based on the PDBx/mmCIF dictionary (http://mmcif.wwpdb.org). This resource is actively developed and maintained in a github repository available at https://github.com/ihmwg/ModelCIF. ; # _dictionary.title mmcif_ma.dic _dictionary.datablock_id mmcif_ma.dic _dictionary.version 1.4.6 # loop_ _dictionary_history.version _dictionary_history.update _dictionary_history.revision 1.1.1 2018-07-06 ; Changes (jh/bv) + Release as initial version 1.1.1 ; 1.1.2 2018-07-09 ; Changes (jh/bv/jw/gt/sb) + Updated MA_MODEL_LIST, MA_STRUCT_ASSEMBLY, MA_PROTCOL_STEP + Removed MA_STEP_INPUT, MA_STEP_OUTPUT ; 1.1.3 2018-07-10 ; Changes (jh/bv/jw/gt/sb) + Added MA_PDB_TEMPLATE, MA_TARGET_REF_DB_DETAILS, MA_DATA_GROUP ; 1.1.4 2018-07-10 ; Changes (jh/bv/jw/gt/sb) + Added MA_TARGET_TEMPLATE_MAPPING, MA_PDB_TEMPLATE_TRANS_MATRIX, MA_TARGET_STRUCT + Removed MA_STEP_CRITERIA ; 1.1.5 2018-07-11 ; Changes (jh/bv/jw/gt/sb) + Revised MA_TARGET_TEMPLATE_MAPPING, MA_ALIGNMENT_DETAILS, MA_TEMPLATE_DETAILS + Revised MA_PDB_TEMPLATE, MA_TEMPLATE_COORD + Added MA_TEMPLATE_POLY_SEGMENT ; 1.1.6 2018-07-12 ; Changes (jh/bv/jw/gt/sb) + Revised MA_ALIGNMENT_DETAILS, MA_PROTOCOL_STEP, MA_TARGET_TEMPLATE_MAPPING + Added MA_SOFTWARE_PARAMETER ; 1.1.7 2018-07-13 ; Changes (jh/bv/jw/gt/sb) + Revised MA_TEMPLATE_DETAILS, MA_TEMPLATE_POLY_SEGMENT, MA_TEMPLATE_POLY, MA_TEMPLATE_POLY_SEGMENT + Added MA_TEMPLATE_NON_POLY, MA_TEMPLATE_CUSTOMIZED ; 1.1.8 2018-07-16 ; Changes (jh/bv/jw/gt/sb) + Addressed requirements for coevolution MSA and predicted contacts ; 1.1.9 2018-07-16 ; Changes (jh/bv/jw/gt/sb) + Revised MA_TEMPLATE_POLY_SEGMENT, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS ; 1.2.0 2018-07-17 ; Changes (jh/bv/jw/gt/sb) + Added MA_ALIGNMENT_INFO, MA_TARGET_ENTITY_INSTANCE + Revised MA_TEMPLATE_DETAILS, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS ; 1.2.1 2018-07-18 ; Changes (jh/bv/jw/gt/sb) + Added MA_POLY_TEMPLATE_LIBRARY_DETAILS, MA_POLY_TEMPLATE_LIBRARY_LIST + Added MA_POLY_TEMPLATE_LIBRARY_COMPONENTS + Updated _item_sub_category.id for matrices and vectors + Updated MA_SOFTWARE_PARAMETER ; 1.2.2 2018-07-19 ; Changes (jh/bv/jw/gt/sb) + Added MA_QA_METRIC, MA_QA_METRIC_GLOBAL, MA_QA_METRIC_LOCAL + Added MA_SOFTWARE_GROUP ; 1.2.3 2018-07-20 ; Changes (jh/bv/jw/gt/sb) + Updated MA_POLY_TEMPLATE_LIBRARY_LIST, MA_POLY_TEMPLATE_LIBRARY_COMPONENTS ; 1.2.4 2018-07-27 ; Changes (jh/bv/jw/gt/sb) + Added _ma_template_non_poly.comp_id + Fixed syntax and typos ; 1.2.5 2020-05-21 ; Changes (bv) + Changed _category.mandatory_code to no for ma_restraints_group ; 1.2.6 2021-09-17 ; Changes (bv) + Changed _ma_qa_metric_global.value to _ma_qa_metric_global.metric_value + Changed _ma_qa_metric_local.value to _ma_qa_metric_local.metric_value ; 1.2.7 2021-10-18 ; Changes (bv) + Added _entry.ma_collection_id, _ma_target_ref_db_details.ncbi_taxonomy_id, _ma_target_ref_db_details.organism_scientific, ma_qa_metric_local_pairwise + Updated _item.mandatory_code for _ma_protocol_step.input_data_group_id, _ma_protocol_step.output_data_group_id, _ma_protocol_step.software_group_id + Updated enumerations for _ma_target_ref_db_details.db_name, _ma_qa_metric.type + Changed _ma_protocol_step.method_type_other_details to _ma_protocol_step.details + Updated _category_key.name for ma_target_ref_db_details ; 1.2.8 2021-10-20 ; Changes (bv) + Updated enumerations for _ma_target_ref_db_details.db_name ; 1.2.9 2021-10-21 ; Changes (bv) + Updated enumerations for _ma_qa_metric.mode ; 1.3.0 2021-10-22 ; Changes (bv) + Added ma_entry_associated_files ; 1.3.1 2021-10-25 ; Changes (bv) + Added ma_associated_archive_file_details ; 1.3.2 2021-10-27 ; Changes (bv) + Updated _item.mandatory_code for _ma_qa_metric.software_group_id + Fixed typos ; 1.3.3 2021-11-22 ; Changes (bv) + Added _ma_target_ref_db_details.gene_name, _ma_target_ref_db_details.seq_db_sequence_checksum, _ma_target_ref_db_details.seq_db_sequence_version_date ; 1.3.4 2022-01-18 ; Changes (bv) + Updated _item.mandatory_code for ma_data_group, ma_software_group ; 1.3.5 2022-02-14 ; Changes (bv) + Updated _datablock.description + Updated enumerations for _ma_entry_associated_files.file_format ; 1.3.6 2022-03-04 ; Changes (bv) + Updated enumerations for _ma_qa_metric.type + Updated _category.mandatory_code for ma_model_list + Updated _item.mandatory_code for _ma_model_list.assembly_id + Updated parent-child relationships for item assembly_id in categories ma_model_list, ma_struct_assembly and ma_struct_assembly_details + Updated _item.mandatory code for _ma_template_details.template_label_entity_id and _ma_template_details.template_label_asym_id + Added _ma_template_details.template_auth_asym_id ; 1.3.7 2022-04-11 ; Changes (bv) + Updated enumerations for _ma_data.content_type and _ma_associated_archive_file_details.file_format + Added ma_chem_comp_descriptor and _chem_comp.ma_provenance + Updated _category_group_list.description ; 1.3.8 2022-04-12 ; Changes (bv) + Added _ma_template_ref_db_details.db_version_date ; 1.3.9 2022-04-23 ; Changes (bv/sb) + Updated dictionary files organization + Updated description for _ma_template_details.template_auth_asym_id, _ma_template_details.template_label_asym_id and _ma_template_details.template_label_entity_id ; 1.4.0 2022-04-29 ; Changes (bv) + Updated enumerations for _ma_software_parameter.data_type and _ma_data.content_type + Added ma_data_ref_db ; 1.4.1 2022-05-13 ; Changes (bv) + Updated enumerations for _ma_target_ref_db_details.db_name and _ma_template_ref_db_details.db_name ; 1.4.2 2022-08-09 ; Changes (bv) + Updated _item_type.code for _ma_data_ref_db.name ; 1.4.3 2022-09-13 ; Changes (bv) + Updated mmcif_pdbx_v50.dic to version 5.361 + Updated _item_units_list.detail for kelvins in mmcif_ma-data + Updated _item_type.code for _ma_entry_associated_files.file_url in mmcif_ma-core ; 1.4.4 2022-12-21 ; Changes (bv) + Added _ma_associated_archive_file_details.data_id and _ma_entry_associated_files.data_id ; 1.4.5 2023-03-06 ; Changes (bv) + Add enumerations to _ma_associated_archive_file_details.file_format ; 1.4.6 2024-01-29 ; Changes (bv) + Update _item_type.code for _ma_target_ref_db_details.gene_name ; # loop_ _pdbx_dictionary_component.datablock_id _pdbx_dictionary_component.dictionary_component_id _pdbx_dictionary_component.title _pdbx_dictionary_component.version mmcif_ma-data.dic mmcif_ma-data.dic "ModeCIF dictionary: mmcif_ma-data" 1.0.3 mmcif_pdbx-base.dic mmcif_pdbx-base.dic "mmCIF/PDBx base dictionary" 0.23 mmcif_pdbx_audit_support-extension.dic mmcif_pdbx_audit_support-extension.dic "mmCIF/PDBx Audit support extension" 0.21 mmcif_pdbx_sifts.dic mmcif_pdbx_sifts.dic "PDBx/mmCIF Dictionary Sifts Extension" 0.0.2 mmcif_pdbx_license.dic mmcif_pdbx_license.dic "PDBx/mmCIF Dictionary License Extension" 0.0.1 initial-model-extension.dic initial-model-extension.dic "PDBx/mmCIF Initial model extension" 0.8 mmcif_ma-core.dic mmcif_ma-core.dic "ModeCIF dictionary: mmcif_ma-core" 1.4.6 # loop_ _pdbx_dictionary_component_history.dictionary_component_id _pdbx_dictionary_component_history.version _pdbx_dictionary_component_history.update _pdbx_dictionary_component_history.revision mmcif_ma-data.dic 1.0.3 2024-01-29 ; Changes (bv) + Add pdb_id_u to item_type_list ; mmcif_ma-data.dic 1.0.2 2022-03-06 ; Changes (bv) + Add uchar5 to item_type_list + Moved conditionals to mmcif_pdbx-conditionals.dic ; mmcif_ma-data.dic 1.0.1 2022-09-13 ; Changes (bv) + Updated _item_units_list.detail for kelvins following mmcif_pdbx_v50.dic ; mmcif_ma-data.dic 1.0.0 2022-04-12 ; Changes (bv) + Updated dictionary files organization ; mmcif_pdbx-base.dic 0.1 2022-10-12 ; Changes (ep): + Initial version splitting out extensions ; mmcif_pdbx-base.dic 0.2 2022-10-25 ; Changes (ep): + Extend em_software.name list to include CryoDRGN and CryoDRGN2 + Add "DECTRIS EIGER2 X CdTe 9M" and "DECTRIS EIGER2 XE CdTe 9M" to _diffrn_detector.type + Add "NSRRC TPS 07A" to _diffrn_source.type + Mark _pdbx_nmr_chem_shift_ref.atom_group and _pdbx_nmr_constraint_file.constraint_type as closed enumeration ; mmcif_pdbx-base.dic 0.3 2022-12-01 ; Changes (ep): + Change type of _chem_comp.three_letter_code to uchar5 ; mmcif_pdbx-base.dic 0.4 2022-12-13 ; Changes (ep): + Attributes for _struct_ncs_oper changed to mandatory + Deposition type for _em_imaging.nominal_defocus_max and _em_imaging.nominal_defocus_min to int + Add "RIGAKU PhotonJet-S" and "BRUKER IMUS DIAMOND MICROFOCUS" to _diffrn_source.type + Add EMIRA to _em_software.name enumeration + Add CSBID to _pdbx_SG_project.full_name_of_center, _pdbx_SG_project.initial_of_center enumerations ; mmcif_pdbx-base.dic 0.5 2023-01-09 ; Changes (ep): + Add 'PDB-Dev' to _pdbx_database_related.db_name enumeration ; mmcif_pdbx-base.dic 0.6 2023-03-07 ; Changes (ep): + Add 'Ewald Sphere Correction' to _em_software.name enumeration ; mmcif_pdbx-base.dic 0.7 2023-03-14 ; Changes (ep): + Move 'EWALD SPHERE CORRECTION' to _em_software.category enumeration + Add _pdbx_depui_entry_details.validated_identifier_ORCID + Add "Malvern Panalytical PIXcel 1D" to _diffrn_detector.type enumeration + Add "TFS FALCON 4i (4k x 4x)" to _em_image_recording.film_or_detector_model ; mmcif_pdbx-base.dic 0.8 2023-04-12 ; Changes (ep): + Add 'HOLD FOR 6 WEEKS' to enumerations for _pdbx_database_status.dep_release_code_struct_fact and _pdbx_database_status.dep_release_code_nmr_constraints + Add _reflns.pdbx_redundancy lower limit of 0. + Add 'Histidine' to _pdbx_nmr_chem_shift_ref.mol_common_name enumeration + Update pdbx_nmr_software.name list ; mmcif_pdbx-base.dic 0.9 2023-04-12 ; Changes (ep): + Correct "TFS FALCON 4i (4k x 4k)" to _em_image_recording.film_or_detector_model + Add 'Au-flat 1.2/1.3' to _em_sample_support.grid_type enumeration + Add IPLT to _em_software.name enumeration ; mmcif_pdbx-base.dic 0.10 2023-06-01 ; Changes (ep/cl): + Add _ndb_struct_na_base_pair.hbond_type_leontis_westhof to eventually replace _ndb_struct_na_base_pair.hbond_type_12 + Change "LNLS SIRUS" to "LNLS SIRIUS" in _diffrn_source.pdbx_synchrotron_site and _diffrn_source.type enumerations + Change type of _em_obsolete.id to code ; mmcif_pdbx-base.dic 0.11 2023-06-12 ; Changes (ep): + Change type of _em_3d_fitting_list.pdb_entry_id to pdb_id_u + Add "MALVERN PANALYTICAL EMPYREAN TUBE" to _diffrn_source.type enumeration + Add _em_entity_assembly_naturalsource.details + Remove open enumeration from _pdbx_nmr_chem_shift_ref.mol_common_name + Make _pdbx_reference_entity_sequence.one_letter_codes non-mandatory ; mmcif_pdbx-base.dic 0.12 2023-06-18 ; Changes (ep): + Add AUCO to enumeration of _pdbx_database_status.status_code_nmr_data ; mmcif_pdbx-base.dic 0.13 2023-07-15 ; Changes (ep): + Add "JEOL 1400/HR + YPS FEG" to _em_imaginh.microscope_model enumeration + Add "DECTRIS SINGLA (1k x 1k)" to _em_image_recording.film_or_detector_model enumeration + Add 'consensus EM volume' and 'focused EM volume' to pdbx_database_related.content_type + Add 'Modify backbone' to _pdbx_chem_comp_audit.action_type enumeration + Add Servalcat to _em_softare.name, and _software.name enumerations ; mmcif_pdbx-base.dic 0.14 2023-07-24 ; Changes (ep): + Add "PSI JUNGFRAU 8M" to _diffrn_detector.type enumeration + Add autoPX to _software.name enumeration + Add "SSRF BEAMLINE BL03HB" and "SSRF BEAMLINE BL17UM" to _diffrn_source.type ; mmcif_pdbx-base.dic 0.15 2023-07-24 ; Changes (ep): + Temporary removal atom_site.label_atom_id -> chem_comp_atom.atom_id parent/child relationship ; mmcif_pdbx-base.dic 0.16 2023-08-15 ; Changes (ep): + Add 'CRYOSOL VITROJET' to em_vitrification.instrument enumeration ; mmcif_pdbx-base.dic 0.17 2023-08-22 ; Changes (ep): + Add em_admin.process_site and em_admin.composite_map + For many EM categories and EMDB_PUBLIC ; mmcif_pdbx-base.dic 0.18 2023-10-02 ; Changes (ep): + Add Poky to _pdbx_nmr_softare.name enumeration ; mmcif_pdbx-base.dic 0.19 2023-10-23 ; Changes (ep): + Add "MAR CCD 300 mm" to _diffrn_detector.type + Add definitions for _pdbx_chem_comp_depositor.upload_file_name, _pdbx_chem_comp_depositor.upload_file_type + Add example for _em_start_model.emdb_id ; mmcif_pdbx-base.dic 0.20 2023-11-21 ; Changes (ep): + Remove NDB, BMCD, and BIOISIS from the pdbx_enumeration_list for pdbx_database_related.db_name + Add 'DECTRIS PILATUS4' detectors to _diffrn_detector.type ; mmcif_pdbx-base.dic 0.21 2023-12-03 ; Changes (ep): + Add ARTINA to pdbx_nmr_software.name enumeration + Add "DECTRIS ELA (1k x 0.5k)" to em_image_recording.film_or_detector_model enumeration + Add PanthaRhei and PACEtomo to em_software.name enumeration + Add 'CEOS CEFID' to _em_imaging_optics.energyfilter_name enumeration ; mmcif_pdbx-base.dic 0.22 2023-01-16 ; Changes (ep): + em_software.name enumeration change "PanthaRhei" to "Panta Rhei" + Add "GATAN K3 BIOCONTINUUM (6k x 4k)" to _em_image_recording.film_or_detector_model + Add "RIGAKU HyPix-Arc 100" to _diffrn_detector.type enumeration + Add pdbx_item_description to _entity.details + Add IPCAS to _software.name enumeration ; mmcif_pdbx-base.dic 0.23 2023-01-22 ; Changes (ep): + Add new "DECTRIS PILATUS4 (R,X,XE) CdTe" detectors to _diffrn_detector.type enumeration + Add "GATAN ALPINE (2.3k x 3.2k)" to _em_image_recording.film_or_detector_model ; mmcif_pdbx_audit_support-extension.dic 0.1 2012-04-11 ; Changes (JW): + Initial version ; mmcif_pdbx_audit_support-extension.dic 0.2 2012-05-02 ; Changes (JW): + Remove author relationship ; mmcif_pdbx_audit_support-extension.dic 0.3 2012-09-01 ; Changes (JW): + Adjust data types ; mmcif_pdbx_audit_support-extension.dic 0.4 2022-10-18 ; Changes (EP): + Version separated from core dictonary. Many intermediate versions took place. ; mmcif_pdbx_audit_support-extension.dic 0.5 2022-10-25 ; Changes (EP): + Add "Department of Education of the Basque Government", "Department of Science and Innovation, South Africa", "Defense Advanced Research Projects Agency (DARPA)", "Weston Havens Foundation", "Jacob and Lena Joels Memorial Foundation, Hebrew University of Jerusalem", "'Ministry of Education and Science of the Republic of Kazakhstan", "University of College London", "Bulgairan National Science Fund" ; mmcif_pdbx_audit_support-extension.dic 0.6 2022-12-13 ; Changes (EP): + Add "Gatsby Charitable Foundation", "Emergence program from University Grenoble Alpes", "Vrije Universiteit Brussel", ">Instruct-ERIC Center (Helsinki)" + Change country for "Spar Nord Foundation" to Denmark ; mmcif_pdbx_audit_support-extension.dic 0.7 2023-01-09 ; Changes (EP): + Add 'Ministry of Agriculture, Forestry and Fisheries (MAFF)', 'The Australian Cancer Research Fund' 'The Brian M. Davis Charitable Foundation Centenary Fellowship', 'The Walter and Eliza Hall Institute of Medical Research' ; mmcif_pdbx_audit_support-extension.dic 0.8 2023-03-07 ; Changes (EP): + Add 'Becton-Dickinson and Company', 'McKnight Foundation', 'Roechling Stiftung', 'ROME Therapeutics, Inc.', 'University of Alicante', 'University of Oxford, Medical Sciences Internal Fund (MSIF)' ; mmcif_pdbx_audit_support-extension.dic 0.9 2023-03-14 ; Changes (EP): + Add 'Alexs Lemonade Stand Foundation for Cancer', 'Clas Groschinsky Memorial Fund', 'Sven and Dagmar Salens Foundation' ; mmcif_pdbx_audit_support-extension.dic 0.10 2023-04-12 ; Changes (EP): + Add 'Diamond Light Source', 'Palacky University of Olomouc', 'University of Southhampton' ; mmcif_pdbx_audit_support-extension.dic 0.11 2023-05-03 ; Changes (EP): + Add 'Compagnia di San Paolo Foundation', 'Emerson Collective', 'Johns Hopkins University', 'La Region Occitanie', 'Maryland Stem Cell Research Fund', 'Willowcroft Foundation' ; mmcif_pdbx_audit_support-extension.dic 0.12 2023-06-01 ; Changes (EP): + Add 'Sven och Lilly Lawskis fond for naturvetenskaplig forskning', 'Uppsala Antibiotic Center', 'The Helen and Milton A. Kimmelman Center for Biomolecular Structure and Assembly' ; mmcif_pdbx_audit_support-extension.dic 0.13 2023-06-12 ; Changes (EP): + Add 'Fondation pour la Recherche Medicale (FRM)', 'La ligue contre le cancer', 'Region Auvergne Rhone Alpes' ; mmcif_pdbx_audit_support-extension.dic 0.14 2023-07-15 ; Changes (EP): + Add 'Ecole polytechnique', 'Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg' ; mmcif_pdbx_audit_support-extension.dic 0.15 2023-07-24 ; Changes (EP): + Add 'Independent Research Fund Denmark - Technology and Production Sciences', 'Research England', 'Innovate UK' ; mmcif_pdbx_audit_support-extension.dic 0.15 2023-08-15 ; Changes (EP): + Correct typo in 'National Aeronautics Space Administration (NASA, United States)' + Add 'The Foundation for Barnes-Jewish Hospital' ; mmcif_pdbx_audit_support-extension.dic 0.16 2023-08-22 ; Changes (EP): + Correct typo in 'National Aeronautics Space Administration (NASA, United States)' + Add EMDB_PUBLIC for pdbx_audit_support ; mmcif_pdbx_audit_support-extension.dic 0.17 2023-10-01 ; Changes (EP): + Add 'Commonwealth Scientific and Industrial Research Organisation (CSIRO)', 'Flanders Innovation & Entrepreneurship (VLAIO)', 'Helen Hay Whitney Foundation', 'Innoviris', 'Institut National de la Sante et de la Recherche Medicale (INSERM)', 'Service public de Wallonie', 'Shapiro-Silverberg Fund for the Advancement of Translational Research' + Correct 'Foundation for Science and Technology' Portugal vs UK ; mmcif_pdbx_audit_support-extension.dic 0.18 2023-10-23 ; Changes (EP): + Add 'Brain & Behaviour Research Foundation' and 'Generalitat Valenciana' ; mmcif_pdbx_audit_support-extension.dic 0.19 2023-11-20 ; Changes (EP): + Add 'Aligning Science Across Parkinsons (ASAP)', 'Breast Cancer Now', 'Cystic Fibrosis Trust', 'DanScatt', 'ETH Zurich', 'German Academic Scholarship Foundation', 'Germanys Excellence Strategy', 'Gerty Cori Programme, Medical Faculty, University of Munster', 'Ghent University Special Research Fund (BOF)', 'Independent Research Fund Denmark - Medical Sciences', 'Jardine Foundation', 'Max IV Laboratory', 'Rosetrees Trust', 'Swiss State Secretariat for Education, Research and Innovation' ; mmcif_pdbx_audit_support-extension.dic 0.20 2023-12-03 ; Changes (EP): + Add 'CA18103 - Innovation with Glycans: new frontiers from synthesis to new biological targets (INNOGLY)', 'CA18132 - Functional Glyconanomaterials for the Development of Diagnostics and Targeted Therapeutic Probes (GLYCONanoPROBES)', 'Branco Weiss Fellowship - Society in Science' ; mmcif_pdbx_audit_support-extension.dic 0.21 2024-01-16 ; Changes (EP): + Add 'The Ehlers-Danlos Society', 'Heidelberg ImmunoTherapeutics GmbH', 'NextGenerationEU-MUR PNRR Extended Partnership initiative on Emerging Infectious Diseases (INF-ACT)', 'European Foundation for the Study of Diabetes (EFSD)', 'European Cooperation in Science and Technology (COST) action', 'Kempe Foundation' + Remove 'CA18103 - Innovation with Glycans: new frontiers from synthesis to new biological targets (INNOGLY)' 'European Union', 'CA18132 - Functional Glyconanomaterials for the Development of Diagnostics and Targeted Therapeutic Probes (GLYCONanoPROBES)' ; mmcif_pdbx_sifts.dic 0.0.1 2021-08-01 ; Changes (EP/PC): + Initial version ; mmcif_pdbx_sifts.dic 0.0.2 2022-08-01 ; Changes (EP): + Change _pdbx_sifts_xref_db.res_type enumeration to examples + Add pdbx_sifts_xref_db_segments.seq_id_start and pdbx_sifts_xref_db_segments.seq_id_start as keys for category. ; mmcif_pdbx_license.dic 0.0.1 2022-03-16 ; Changes (EP): + Initial version ; initial-model-extension.dic 0.1 2021-12-02 ; Changes (EP): + Initial version ; initial-model-extension.dic 0.2 2022-10-25 ; Changes (EP): + Mark _em_3d_fitting.initial_refinement_model_id as deprecated + Remove context from pdbx_initial_refinement_model, _em_3d_fitting_list.chain_id, _em_3d_fitting_list.chain_residue_range. + Add _em_3d_fitting_list.type, _em_3d_fitting_list.source_name, _em_3d_fitting_list.accession_code ; initial-model-extension.dic 0.3 2022-12-13 ; Changes (EP): + Mark _pdbx_initial_refinement_model.type as non-mandatory for deposition system. ; initial-model-extension.dic 0.4 2023-05-03 ; Changes (EP): + Adjust entity_id_list data type to be alphanumeric entities which is more in line with entity.id type. ; initial-model-extension.dic 0.5 2023-07-24 ; Changes (EP): + Add _em_3d_fitting_list.initial_refinement_model_id ; initial-model-extension.dic 0.6 2023-08-02 ; Changes (EP): + Add PDB-Dev to pdbx_initial_refinement_model.source_name enumeration ; initial-model-extension.dic 0.7 2023-08-22 ; Changes (EP): + Add EMDB_PUBLIC context to pdbx_initial_refinement_model ; initial-model-extension.dic 0.8 2024-01-22 ; Changes (EP): + Add pdbx_enumeration_enumeration for pdbx_initial_refinement_model.type removing "other" ; mmcif_ma-core.dic 1.1.1 2018-07-06 ; Changes (jh/bv) + Release as initial version 1.1.1 ; mmcif_ma-core.dic 1.1.2 2018-07-09 ; Changes (jh/bv/jw/gt/sb) + Updated MA_MODEL_LIST, MA_STRUCT_ASSEMBLY, MA_PROTCOL_STEP + Removed MA_STEP_INPUT, MA_STEP_OUTPUT ; mmcif_ma-core.dic 1.1.3 2018-07-10 ; Changes (jh/bv/jw/gt/sb) + Added MA_PDB_TEMPLATE, MA_TARGET_REF_DB_DETAILS, MA_DATA_GROUP ; mmcif_ma-core.dic 1.1.4 2018-07-10 ; Changes (jh/bv/jw/gt/sb) + Added MA_TARGET_TEMPLATE_MAPPING, MA_PDB_TEMPLATE_TRANS_MATRIX, MA_TARGET_STRUCT + Removed MA_STEP_CRITERIA ; mmcif_ma-core.dic 1.1.5 2018-07-11 ; Changes (jh/bv/jw/gt/sb) + Revised MA_TARGET_TEMPLATE_MAPPING, MA_ALIGNMENT_DETAILS, MA_TEMPLATE_DETAILS + Revised MA_PDB_TEMPLATE, MA_TEMPLATE_COORD + Added MA_TEMPLATE_POLY_SEGMENT ; mmcif_ma-core.dic 1.1.6 2018-07-12 ; Changes (jh/bv/jw/gt/sb) + Revised MA_ALIGNMENT_DETAILS, MA_PROTOCOL_STEP, MA_TARGET_TEMPLATE_MAPPING + Added MA_SOFTWARE_PARAMETER ; mmcif_ma-core.dic 1.1.7 2018-07-13 ; Changes (jh/bv/jw/gt/sb) + Revised MA_TEMPLATE_DETAILS, MA_TEMPLATE_POLY_SEGMENT, MA_TEMPLATE_POLY, MA_TEMPLATE_POLY_SEGMENT + Added MA_TEMPLATE_NON_POLY, MA_TEMPLATE_CUSTOMIZED ; mmcif_ma-core.dic 1.1.8 2018-07-16 ; Changes (jh/bv/jw/gt/sb) + Addressed requirements for coevolution MSA and predicted contacts ; mmcif_ma-core.dic 1.1.9 2018-07-16 ; Changes (jh/bv/jw/gt/sb) + Revised MA_TEMPLATE_POLY_SEGMENT, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS ; mmcif_ma-core.dic 1.2.0 2018-07-17 ; Changes (jh/bv/jw/gt/sb) + Added MA_ALIGNMENT_INFO, MA_TARGET_ENTITY_INSTANCE + Revised MA_TEMPLATE_DETAILS, MA_TARGET_TEMPLATE_POLY_MAPPING, MA_ALIGNMENT_DETAILS ; mmcif_ma-core.dic 1.2.1 2018-07-18 ; Changes (jh/bv/jw/gt/sb) + Added MA_POLY_TEMPLATE_LIBRARY_DETAILS, MA_POLY_TEMPLATE_LIBRARY_LIST + Added MA_POLY_TEMPLATE_LIBRARY_COMPONENTS + Updated _item_sub_category.id for matrices and vectors + Updated MA_SOFTWARE_PARAMETER ; mmcif_ma-core.dic 1.2.2 2018-07-19 ; Changes (jh/bv/jw/gt/sb) + Added MA_QA_METRIC, MA_QA_METRIC_GLOBAL, MA_QA_METRIC_LOCAL + Added MA_SOFTWARE_GROUP ; mmcif_ma-core.dic 1.2.3 2018-07-20 ; Changes (jh/bv/jw/gt/sb) + Updated MA_POLY_TEMPLATE_LIBRARY_LIST, MA_POLY_TEMPLATE_LIBRARY_COMPONENTS ; mmcif_ma-core.dic 1.2.4 2018-07-27 ; Changes (jh/bv/jw/gt/sb) + Added _ma_template_non_poly.comp_id + Fixed syntax and typos ; mmcif_ma-core.dic 1.2.5 2020-05-21 ; Changes (bv) + Changed _category.mandatory_code to no for ma_restraints_group ; mmcif_ma-core.dic 1.2.6 2021-09-17 ; Changes (bv) + Changed _ma_qa_metric_global.value to _ma_qa_metric_global.metric_value + Changed _ma_qa_metric_local.value to _ma_qa_metric_local.metric_value ; mmcif_ma-core.dic 1.2.7 2021-10-18 ; Changes (bv) + Added _entry.ma_collection_id, _ma_target_ref_db_details.ncbi_taxonomy_id, _ma_target_ref_db_details.organism_scientific, ma_qa_metric_local_pairwise + Updated _item.mandatory_code for _ma_protocol_step.input_data_group_id, _ma_protocol_step.output_data_group_id, _ma_protocol_step.software_group_id + Updated enumerations for _ma_target_ref_db_details.db_name, _ma_qa_metric.type + Changed _ma_protocol_step.method_type_other_details to _ma_protocol_step.details + Updated _category_key.name for ma_target_ref_db_details ; mmcif_ma-core.dic 1.2.8 2021-10-20 ; Changes (bv) + Updated enumerations for _ma_target_ref_db_details.db_name ; mmcif_ma-core.dic 1.2.9 2021-10-21 ; Changes (bv) + Updated enumerations for _ma_qa_metric.mode ; mmcif_ma-core.dic 1.3.0 2021-10-22 ; Changes (bv) + Added ma_entry_associated_files ; mmcif_ma-core.dic 1.3.1 2021-10-25 ; Changes (bv) + Added ma_associated_archive_file_details ; mmcif_ma-core.dic 1.3.2 2021-10-27 ; Changes (bv) + Updated _item.mandatory_code for _ma_qa_metric.software_group_id + Fixed typos ; mmcif_ma-core.dic 1.3.3 2021-11-22 ; Changes (bv) + Added _ma_target_ref_db_details.gene_name, _ma_target_ref_db_details.seq_db_sequence_checksum, _ma_target_ref_db_details.seq_db_sequence_version_date ; mmcif_ma-core.dic 1.3.4 2022-01-18 ; Changes (bv) + Updated _item.mandatory_code for ma_data_group, ma_software_group ; mmcif_ma-core.dic 1.3.5 2022-02-14 ; Changes (bv) + Updated _datablock.description + Updated enumerations for _ma_entry_associated_files.file_format ; mmcif_ma-core.dic 1.3.6 2022-03-04 ; Changes (bv) + Updated enumerations for _ma_qa_metric.type + Updated _category.mandatory_code for ma_model_list + Updated _item.mandatory_code for _ma_model_list.assembly_id + Updated parent-child relationships for item assembly_id in categories ma_model_list, ma_struct_assembly and ma_struct_assembly_details + Updated _item.mandatory code for _ma_template_details.template_label_entity_id and _ma_template_details.template_label_asym_id + Added _ma_template_details.template_auth_asym_id ; mmcif_ma-core.dic 1.3.7 2022-04-11 ; Changes (bv) + Updated enumerations for _ma_data.content_type and _ma_associated_archive_file_details.file_format + Added ma_chem_comp_descriptor and _chem_comp.ma_provenance + Updated _category_group_list.description ; mmcif_ma-core.dic 1.3.8 2022-04-12 ; Changes (bv) + Added _ma_template_ref_db_details.db_version_date ; mmcif_ma-core.dic 1.3.9 2022-04-23 ; Changes (bv/sb) + Updated dictionary files organization + Updated description for _ma_template_details.template_auth_asym_id, _ma_template_details.template_label_asym_id and _ma_template_details.template_label_entity_id ; mmcif_ma-core.dic 1.4.0 2022-04-29 ; Changes (bv) + Updated enumerations for _ma_software_parameter.data_type and _ma_data.content_type + Added ma_data_ref_db ; mmcif_ma-core.dic 1.4.1 2022-05-13 ; Changes (bv) + Updated enumerations for _ma_target_ref_db_details.db_name and _ma_template_ref_db_details.db_name ; mmcif_ma-core.dic 1.4.2 2022-08-09 ; Changes (bv) + Updated _item_type.code for _ma_data_ref_db.name ; mmcif_ma-core.dic 1.4.3 2022-09-13 ; Changes (bv) + Updated _item_type.code for _ma_entry_associated_files.file_url ; mmcif_ma-core.dic 1.4.4 2022-12-21 ; Changes (bv) + Added _ma_associated_archive_file_details.data_id and _ma_entry_associated_files.data_id ; mmcif_ma-core.dic 1.4.5 2023-03-06 ; Changes (bv) + Add enumerations to _ma_associated_archive_file_details.file_format ; mmcif_ma-core.dic 1.4.6 2024-01-29 ; Changes (bv) + Update _item_type.code for _ma_target_ref_db_details.gene_name ; # loop_ _sub_category.id _sub_category.description cartesian_coordinate ; The collection of x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system. ; cartesian_coordinate_esd ; The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system. ; fractional_coordinate ; The collection of x, y, and z components of a position specified with reference to unit cell directions. ; fractional_coordinate_esd ; The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to unit cell directions. ; matrix " The collection of elements of a matrix." miller_index ; The collection of h, k, and l components of the Miller index of a reflection. ; cell_length " The collection of a, b, and c axis lengths of a unit cell." cell_length_esd ; The collection of estimated standard deviations of the a, b, and c axis lengths of a unit cell. ; cell_angle " The collection of alpha, beta, and gamma angles of a unit cell." cell_angle_esd ; The collection of estimated standard deviations of the alpha, beta, and gamma angles of a unit cell. ; mm_atom_site_auth_label ; The collection of asym id, atom id, comp id and seq id components of an author's alternative specification for a macromolecular atom site. ; mm_atom_site_label ; The collection of alt id, asym id, atom id, comp id and seq id components of the label for a macromolecular atom site. ; vector " The collection of elements of a vector." unit_vector " The collection of elements of a vector whose norm equals 1." eigendecomposition ; The collection of items making up the Eigendecomposition of a matrix. For an n x n matrix, instances of this subcategory will consist of n Eigenvectors of dimension n, and n Eigenvalues. ; # loop_ _category_group_list.id _category_group_list.parent_id _category_group_list.description inclusive_group . " The parent category group containing all of the data categories in the macromolecular dictionary." atom_group inclusive_group " Categories that describe the properties of atoms." array_data_group inclusive_group " Categories that describe array data." axis_group inclusive_group " Categories that describe axes." audit_group inclusive_group ; Categories that describe dictionary maintenance and identification. ; cell_group inclusive_group " Categories that describe the unit cell." chemical_group inclusive_group " Categories that describe chemical features derived from the experimental coordinate data." chem_comp_group inclusive_group " Categories that define the chemical structure and nomenclature of the momoners and ligands in the experiment." chem_comp_dictionary_group inclusive_group ; Categories defining chemical structure and nomenclature of the momoners and ligands used in the Chemical Component Dictionary. ; chem_comp_model_group inclusive_group " Categories defining structural models for chemical components defined in the Chemical Component Dictionary." bird_dictionary_group inclusive_group ; Categories defining chemical structure and nomenclature of the small polymer molecules used in the Biologically Interesting Molecule Reference Dictionary (BIRD). ; bird_family_dictionary_group inclusive_group " Categories defining families of related molecules used in the Biologically Interesting Molecule Reference Dictionary (BIRD)." chem_link_group inclusive_group ; Categories that describe links between components of chemical structure. ; citation_group inclusive_group " Categories that provide bibliographic references." computing_group inclusive_group " Categories that describe the computational details of the experiment." compliance_group inclusive_group ; Categories that are included in this dictionary specifically to comply with previous dictionaries. ; database_group inclusive_group ; Categories that hold references to entries in databases that contain related information. ; diffrn_group inclusive_group " Categories that describe details of the diffraction experiment." em_group inclusive_group " Categories that describe 3-dimensional electron microscopy." em_legacy_group inclusive_group " Categories that describe 3-dimensional electron microscopy (legacy)." emdb_admin_group inclusive_group " Administrative Categories for Electron Microscopy Data Bank." emdb_extension_group inclusive_group " Categories that describe 3-dimensional electron microscopy (EMDB extension)." entity_group inclusive_group " Categories that describe the unique chemical and molecular entities." entry_group inclusive_group " Categories that pertain to the entire data block." exptl_group inclusive_group " Categories that hold details of the experimental conditions." geom_group inclusive_group " Categories that hold details of molecular and crystal geometry." iucr_group inclusive_group ; Categories that are used for manuscript submission and internal processing by the staff of the International Union of Crystallography. ; nmr_group inclusive_group " Categories that describe Nuclear Magnetic Spectroscopy experiments." pdb_group inclusive_group ; Categories that pertain to the file-format or data-processing codes used by the Protein Data Bank. ; phasing_group inclusive_group " Categories that describe phasing." refine_group inclusive_group " Categories that describe refinement." refln_group inclusive_group " Categories that describe the details of reflection measurements." struct_group inclusive_group " Categories that contain details about the experimental structure." symmetry_group inclusive_group " Categories that describe symmetry information." pdbx_group inclusive_group " Categories which have been added to support the data archiving and exchange for the Protein Data Bank." pdbx_erf_group inclusive_group ; Categories which are used by RCSB PDB to store derived and computed data. ; ccp4_group inclusive_group " Categories from the CCP4 harvest dictionary." ndb_group inclusive_group " Categories which are used by the Nucleic Acid Database." rcsb_group inclusive_group " Categories which are used internally by the RCSB PDB." protein_production_group inclusive_group " Categories which describe the details of protein production." solution_scattering_group inclusive_group " Categories which describe the details of solution scattering experiments." validate_group inclusive_group ; Categories that describe geometric properties of residues that deviate from expected standards by 6 * the expected RMSD ; view_group inclusive_group " Categories which are used to storing view transformations." em_specimen inclusive_group " Categories that describe electron microscopy specimens." em_sample inclusive_group " Categories that describe electron microscopy samples." em_crystallography inclusive_group " Categories that describe electron crystallography." em_fitting inclusive_group " Categories that describe electron microscopy fitting." em_tomography inclusive_group " Categories that describe electron tomography." em_imaging inclusive_group " Categories that describe electron microscopy imaging." em_reconstruction inclusive_group " Categories that describe electron microscopy reconstruction." em_symmetry_group inclusive_group " Categories that describe electron microscopy symmetry." em_experiment inclusive_group " Categories that describe electron microscopy experimental details." em_symmetry inclusive_group " Categories that describe electron microscopy symmetry details." emd_group inclusive_group " Categories describing electron microscopy that are used by the wwPDB deposition and annotation system." chem_comp_model_group inclusive_group " Categories describing experimental and computational models for individual chemical components." dcc_group inclusive_group " Categories output by the crystallographic data utility application DCC." xfel_group inclusive_group " Categories that describe X-ray Free Electron Laser (XFEL) data collection and experimental details." diffrn_data_set_group inclusive_group " Categories extending the description of measured diffraction data." branch_group inclusive_group " Categories that describe branched chain carbohydrates." reference_sequence_group inclusive_group " Categories that describe SIFTS mapping of sequence data." ma_group inclusive_group " Categories that describe the ModelCIF dictionary." # loop_ _item_type_list.code _item_type_list.primitive_code _item_type_list.construct _item_type_list.detail code char ;[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ; " code item types/single words ..." ucode uchar ;[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ; " code item types/single words (case insensitive) ..." line char ;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; " char item types / multi-word items ..." uline uchar ;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; " char item types / multi-word items (case insensitive)..." text char ;[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; " text item types / multi-line text ..." int numb "[+-]?[0-9]+" ; int item types are the subset of numbers that are the negative or positive integers. ; float numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? ; float item types are the subset of numbers that are the floating numbers. ; name uchar "_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+" " name item types take the form..." idname uchar "[_A-Za-z0-9]+" " idname item types take the form..." any char .* " A catch all for items that may take any form..." yyyy-mm-dd char "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]" ; Standard format for CIF dates. ; yyyy-mm-dd:hh:mm-flex char "[0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?" ; Flexible date-time format. ; uchar3 uchar "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?" ; data item for 3 character codes ; uchar5 uchar "[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?[A-Za-z0-9]?" ; data item for 5 character codes ; uchar1 uchar "[+]?[A-Za-z0-9]" ; data item for 1 character codes ; symop char ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? ; symop item types take the form n_klm, where n refers to the symmetry operation that is applied to the coordinates in the ATOM_SITE category identified by _atom_site_label. It must match a number given in _symmetry_equiv_pos_site_id. k, l, and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used. These translations (x,y,z) are related to (k,l,m) by k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. ; atcode char ;[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; " Character data type for atom names ..." yyyy-mm-dd:hh:mm char "[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?" ; Standard format for CIF dates with optional time stamp. ; fax uchar ;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* ; " code item types/single words (case insensitive) ..." phone uchar ;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* ; " code item types/single words (case insensitive) ..." email uchar ;[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* ; " code item types/single words (case insensitive) ..." int-range numb "[+-]?[0-9]+-[+-]?[0-9]+" ; range of integer item types are the subset of numbers that are the negative or positive integers. ; float-range numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)? ; int item types are the subset of numbers that are the floating numbers. ; code30 char .?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.? "A string value, not allowed to exceed 30 characters." binary char ;\n--CIF-BINARY-FORMAT-SECTION--\n\ [][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\ \n--CIF-BINARY-FORMAT-SECTION---- ; ; binary items are presented as MIME-like ascii-encoded sections in an imgCIF. In a CBF, raw octet streams are used to convey the same information. ; operation_expression char ;[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ; " sequence of parenthetical integer ranges and character codes" ec-type char "([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-7]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))*" ; Approximate format of Enzyme Commission EC number. 1.2.3.4 with optional parts. ; seq-one-letter-code char (([\nUGPAVLIMCFYWHKRQNEDSTX]+)?|(\([0-9A-Z][0-9A-Z]?[0-9A-Z]?\))?)+ " One letter code sequence supporting parenthetical modified residues with 3-letter codes" ucode-alphanum-csv uchar "[A-Za-z0-9]+(,[A-Za-z0-9]+)?" " comma separated alpha numeric codes (single words) (case insensitive) ..." point_symmetry char "[CD][1-9]|[CD][1-9][0-9]*|T|O|I" " Encodes point symmetry as Cn, Dn, T, O, or I (case sensitive), where n is a positive integer." asym_id char "[A-Za-z0-9]+" " A single chain or asym ids." id_list char "[A-Za-z0-9]+(,[A-Za-z0-9]+)*" " A list of comma separated chain or asym ids." id_list_spc char "[ \t]*[A-Za-z0-9]+([ \t]*,[ \t]*[A-Za-z0-9]+)*[ \t]*" " A list of comma separated chain or asym ids with optional spaces." 3x4_matrices char "(((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){3})*((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){2}((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n?([\t ]*\n)*))[ \t]*" ; A set of 3x4 matrices separated by spaces and newlines on each line. Final newline optional. Optional spaces at start of lines. Blank lines accepted. ; 3x4_matrix char "((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})?(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n([\t ]*\n)*)){2}((([ \t]*-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? +){3})(-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? *\n?([\t ]*\n)*))[ \t]*" ; A 3x4 matrix separated by spaces and newlines on each line. Final newline optional. Optional spaces at start of lines. Blank lines accepted. ; pdbx_related_db_id char ;[][_.:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ; " code item types/single words without semi-colon or comma ..." pdbx_PDB_obsoleted_db_id char "[0-9][0-9a-zA-Z]{3}( [0-9][0-9a-zA-Z]{3})*" " List of PDB ids for obsoletion - space separated" positive_int numb "[1-9][0-9]*" "Positive integers (1,2,3,..)" emd_id char EMD-[0-9]{4,} "EMDB code" pdb_id char ([1-9][A-Z0-9]{3}|PDB_[A-Z0-9]{8}) "PDB code (upper cases)" pdb_id_u uchar ([1-9][A-Za-z0-9]{3}|[Pp][Dd][Bb]_[A-Za-z0-9]{8}) "PDB code (case insensitive)" point_group char (C[1-9][0-9]*|D[2-9]|D[1-9][0-9]+|O|T|I) "Point group symmetry in Schoenflies notation" point_group_helical char "[CD][1-9][0-9]*" "Point group symmetry for helices in Schoenflies notation" boolean char YES|NO "Boolean type" author char "[A-Za-z0-9_]+(( |-|'|\. )[A-Za-z0-9_]+)*( Jr.| III)?, [A-Za-z0-9_]\.(-?[A-Za-z0-9_]+\.)*$" "Author name in PDB format: Taylor, C.A." orcid_id char "[0-9]{4}-[0-9]{4}-[0-9]{4}-([0-9]{3}X|[0-9]{4})" "ORCID pattern - dddd-dddd-dddd-dddd|dddX" symmetry_operation char "[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+,[-+0-9XxYyZ/ ]+" "Allowed characters for use in symmetry operation such as 1/2-x,y,1/2-z" sequence_dep char "[a-zA-Z0-9\t \r\n\v\f\(\)]+$" "Deposition specific one letter code" date_dep char ([1-9][0-9](([02468][048])|([13579][26]))-02-29)|[1-9][0-9][0-9][0-9]-((((0[1-9])|(1[0-2]))-((0[1-9])|(1[0-9])|(2[0-8])))|((((0[13578])|(1[02]))-31)|(((0[1,3-9])|(1[0-2]))-(29|30)))) "Deposition specific date with better checking" citation_doi char 10\..* "Citation DOI specification." exp_data_doi char 10\.[0-9]{4,9}/[-._;()/:A-Za-z0-9]+ "Experimental dataset DOI" deposition_email uchar "[a-zA-Z0-9_.+-]+@[a-zA-Z0-9-]+\.[a-zA-Z0-9.-]+" "code item types/single words (case insensitive) ..." entity_id_list uchar "[0-9A-Za-z]+(,[0-9A-Za-z]+)*" "comma separated alphanumeric codes (no spaces) ..." # loop_ _item_units_list.code _item_units_list.detail metres "metres (metres)" centimetres "centimetres (metres * 10^( -2)^)" millimetres "millimetres (metres * 10^( -3)^)" micrometres "micrometres (metres * 10^( -6)^)" nanometres "nanometres (metres * 10^( -9)^)" nanometers "nanometers (metres * 10^( -9)^)" angstroms "angstroms (metres * 10^(-10)^)" picometres "picometres (metres * 10^(-12)^)" femtometres "femtometres (metres * 10^(-15)^)" reciprocal_metres "reciprocal metres (metres^(-1)^)" reciprocal_centimetres "reciprocal centimetres ((metres * 10^( -2))^(-1))" reciprocal_millimetres "reciprocal millimetres ((metres * 10^( -3)^)^(-1)^)" reciprocal_nanometres "reciprocal nanometres ((metres * 10^( -9)^)^(-1)^)" reciprocal_angstroms "reciprocal angstroms ((metres * 10^(-10)^)^(-1)^)" reciprocal_picometres "reciprocal picometres ((metres * 10^(-12)^)^(-1)^)" micrometres_squared "micrometres squared (metres * 10^( -6)^)^2^" nanometres_squared "nanometres squared (metres * 10^( -9)^)^2^" angstroms_squared "angstroms squared (metres * 10^(-10)^)^2^" 8pi2_angstroms_squared "8pi^2^ * angstroms squared (metres * 10^(-10)^)^2^" picometres_squared "picometres squared (metres * 10^(-12)^)^2^" nanometres_cubed "nanometres cubed (metres * 10^( -9)^)^3^" angstroms_cubed "angstroms cubed (metres * 10^(-10)^)^3^" picometres_cubed "picometres cubed (metres * 10^(-12)^)^3^" kilopascals kilopascals gigapascals gigapascals hours hours minutes minutes seconds seconds microseconds "microseconds (seconds * 10^( -6)^)" femtoseconds "femtoseconds (seconds * 10^( -15)^)" degrees "degrees (of arc)" milliradians "milliradians (of arc)" degrees_per_minute "degrees (of arc) per minute" celsius "degrees (of temperature) Celsius" kelvins "temperature in Kelvin" electrons electrons electrons_squared "electrons squared" electrons_per_nanometres_cubed " electrons per nanometres cubed (electrons/(metres * 10^( -9)^)^(-3)^)" electrons_per_angstroms_cubed " electrons per angstroms cubed (electrons/(metres * 10^(-10)^)^(-3)^)" electrons_per_picometres_cubed " electrons per picometres cubed (electrons/(metres * 10^(-12)^)^(-3)^)" ions_per_cm_squared_per_sec " ions per centimetre squared per second (ions/(meters * 10^(-2)^)^(-2)/second^)" kilowatts kilowatts milliamperes milliamperes kilovolts kilovolts volts volts arbitrary " arbitrary system of units." angstroms_degrees "angstroms * degrees" degrees_squared "degrees squared" mg_per_ml "milliliter per milligram" ml_per_min "milliliters per minute" microliters_per_min "microliters per minute" milliliters "liter / 1000" milligrams "grams / 1000" megadaltons megadaltons kilodaltons kilodaltons kilodaltons/nanometer kilodaltons/nanometer microns_squared "micrometres squared (metres * 10^( -6)^)^2^" microns "micrometres (metres * 10^( -6)^)" electrons_angstrom_squared "electrons square angstrom" electron_volts "electron volts" kiloelectron_volts "KeV (electron volts * 10^( 3)^)" millimolar millimolar megagrams_per_cubic_metre "megagrams per cubic metre" pixels_per_millimetre "pixels per millimetre" counts counts counts_per_photon "counts per photon" pascals pascals teraphotons_per_pulse "(photons * 10^( 12)^) per pulse" joules Joules microjoules "joules * 10^( -6)^" hertz "reciprocal seconds" # loop_ _item_units_conversion.from_code _item_units_conversion.to_code _item_units_conversion.operator _item_units_conversion.factor metres centimetres * 1.0E+02 metres millimetres * 1.0E+03 metres nanometres * 1.0E+09 metres angstroms * 1.0E+10 metres picometres * 1.0E+12 metres femtometres * 1.0E+15 centimetres millimetres * 1.0E+01 centimetres nanometres * 1.0E+07 centimetres angstroms * 1.0E+08 centimetres picometres * 1.0E+10 centimetres femtometres * 1.0E+13 millimetres centimetres * 1.0E-01 millimetres nanometres * 1.0E+06 millimetres angstroms * 1.0E+07 millimetres picometres * 1.0E+09 millimetres femtometres * 1.0E+12 nanometres centimetres * 1.0E-07 nanometres millimetres * 1.0E-06 nanometres angstroms * 1.0E+01 nanometres picometres * 1.0E+03 nanometres femtometres * 1.0E+06 angstroms centimetres * 1.0E-08 angstroms millimetres * 1.0E-07 angstroms nanometres * 1.0E-01 angstroms picometres * 1.0E+02 angstroms femtometres * 1.0E+05 picometres centimetres * 1.0E-10 picometres millimetres * 1.0E-09 picometres nanometres * 1.0E-03 picometres angstroms * 1.0E-02 picometres femtometres * 1.0E+03 femtometres centimetres * 1.0E-13 femtometres millimetres * 1.0E-12 femtometres nanometres * 1.0E-06 femtometres angstroms * 1.0E-05 femtometres picometres * 1.0E-03 reciprocal_centimetres reciprocal_millimetres * 1.0E-01 reciprocal_centimetres reciprocal_nanometres * 1.0E-07 reciprocal_centimetres reciprocal_angstroms * 1.0E-08 reciprocal_centimetres reciprocal_picometres * 1.0E-10 reciprocal_millimetres reciprocal_centimetres * 1.0E+01 reciprocal_millimetres reciprocal_nanometres * 1.0E-06 reciprocal_millimetres reciprocal_angstroms * 1.0E-07 reciprocal_millimetres reciprocal_picometres * 1.0E-09 reciprocal_nanometres reciprocal_centimetres * 1.0E+07 reciprocal_nanometres reciprocal_millimetres * 1.0E+06 reciprocal_nanometres reciprocal_angstroms * 1.0E-01 reciprocal_nanometres reciprocal_picometres * 1.0E-03 reciprocal_angstroms reciprocal_centimetres * 1.0E+08 reciprocal_angstroms reciprocal_millimetres * 1.0E+07 reciprocal_angstroms reciprocal_nanometres * 1.0E+01 reciprocal_angstroms reciprocal_picometres * 1.0E-02 reciprocal_picometres reciprocal_centimetres * 1.0E+10 reciprocal_picometres reciprocal_millimetres * 1.0E+09 reciprocal_picometres reciprocal_nanometres * 1.0E+03 reciprocal_picometres reciprocal_angstroms * 1.0E+01 nanometres_squared angstroms_squared * 1.0E+02 nanometres_squared picometres_squared * 1.0E+06 angstroms_squared nanometres_squared * 1.0E-02 angstroms_squared picometres_squared * 1.0E+04 angstroms_squared 8pi2_angstroms_squared * 78.9568 picometres_squared nanometres_squared * 1.0E-06 picometres_squared angstroms_squared * 1.0E-04 nanometres_cubed angstroms_cubed * 1.0E+03 nanometres_cubed picometres_cubed * 1.0E+09 angstroms_cubed nanometres_cubed * 1.0E-03 angstroms_cubed picometres_cubed * 1.0E+06 picometres_cubed nanometres_cubed * 1.0E-09 picometres_cubed angstroms_cubed * 1.0E-06 kilopascals gigapascals * 1.0E-06 gigapascals kilopascals * 1.0E+06 hours minutes * 6.0E+01 hours seconds * 3.6E+03 hours microseconds * 3.6E+09 minutes hours / 6.0E+01 minutes seconds * 6.0E+01 minutes microseconds * 6.0E+07 seconds hours / 3.6E+03 seconds minutes / 6.0E+01 seconds microseconds * 1.0E+06 microseconds hours / 3.6E+09 microseconds minutes / 6.0E+07 microseconds seconds / 1.0E+06 celsius kelvins - 273.0 kelvins celsius + 273.0 electrons_per_nanometres_cubed electrons_per_angstroms_cubed * 1.0E+03 electrons_per_nanometres_cubed electrons_per_picometres_cubed * 1.0E+09 electrons_per_angstroms_cubed electrons_per_nanometres_cubed * 1.0E-03 electrons_per_angstroms_cubed electrons_per_picometres_cubed * 1.0E+06 electrons_per_picometres_cubed electrons_per_nanometres_cubed * 1.0E-09 electrons_per_picometres_cubed electrons_per_angstroms_cubed * 1.0E-06 # loop_ _pdbx_comparison_operator_list.code _pdbx_comparison_operator_list.description = Equal >= "greater or equal" != "Not equal" < "Less than" not_set "If not set" true "Always true" # loop_ _pdbx_conditional_context_list.ordinal_id _pdbx_conditional_context_list.context_id _pdbx_conditional_context_list.target_item_name _pdbx_conditional_context_list.target_item_value _pdbx_conditional_context_list.cmp_op _pdbx_conditional_context_list.log_op 1 WWPDB_NOT_ACCEPT_GDPR_20210924 "_pdbx_database_status.date_accepted_terms_and_conditions" ? not_set ? 2 WWPDB_NOT_ACCEPT_GDPR_20210924 "_pdbx_database_status.date_accepted_terms_and_conditions" 2021-09-24 < or 3 WWPDB_NOT_PI "_pdbx_contact_author.role" ? not_set ? 4 WWPDB_NOT_PI "_pdbx_contact_author.role" "principal investigator/group leader" != or 5 WWPDB_ALWAYS_SUPPRESS "_pdbx_contact_author.role" ? true ? # loop_ _pdbx_item_linked_group.category_id _pdbx_item_linked_group.link_group_id _pdbx_item_linked_group.label _pdbx_item_linked_group.context _pdbx_item_linked_group.condition_id pdbx_sifts_unp_segments 1 pdbx_sifts_unp_segments:struct_asym:1 . . pdbx_sifts_unp_segments 2 pdbx_sifts_unp_segments:entity_poly_seq:2 . . pdbx_sifts_unp_segments 3 pdbx_sifts_unp_segments:entity_poly_seq:3 . . pdbx_sifts_unp_segments 4 pdbx_sifts_unp_segments:entity_poly_seq:4 . . pdbx_sifts_xref_db 1 pdbx_sifts_xref_db:entity_poly_seq:1 . . pdbx_sifts_xref_db 2 pdbx_sifts_xref_db:struct_asym:2 . . pdbx_sifts_xref_db_segments 1 pdbx_sifts_xref_db_segments:entity_poly_seq:1 . . pdbx_sifts_xref_db_segments 2 pdbx_sifts_xref_db_segments:entity_poly_seq:2 . . pdbx_sifts_xref_db_segments 3 pdbx_sifts_xref_db_segments:entity_poly_seq:3 . . pdbx_sifts_xref_db_segments 4 pdbx_sifts_xref_db_segments:struct_asym:4 . . em_3d_fitting_list 2 em_3d_fitting_list:pdbx_initial_refinement_model:1 . . atom_site 2 atom_site:atom_sites_footnote:2 . . atom_site 3 atom_site:atom_type:3 . . atom_site 4 atom_site:chem_comp:4 . . atom_site 6 atom_site:chemical_conn_atom:6 . . atom_site 7 atom_site:entity:7 . . atom_site 8 atom_site:entity_poly_seq:8 . . atom_site 9 atom_site:pdbx_poly_seq_scheme:9 . . atom_site 10 atom_site:pdbx_refine_tls:10 . . atom_site 11 atom_site:struct_asym:11 . . atom_site 12 atom_site:struct_ncs_dom:12 . . atom_site_anisotrop 1 atom_site_anisotrop:atom_site:1 . . atom_site_anisotrop 2 atom_site_anisotrop:atom_type:2 . . atom_sites 1 atom_sites:entry:1 . . atom_sites_alt 1 atom_sites_alt:atom_site:1 . . atom_sites_alt_gen 1 atom_sites_alt_gen:atom_sites_alt:1 . . atom_sites_alt_gen 2 atom_sites_alt_gen:atom_sites_alt_ens:2 . . cell 1 cell:entry:1 . . cell_measurement 1 cell_measurement:entry:1 . . chem_comp_angle 1 chem_comp_angle:chem_comp_atom:1 . . chem_comp_angle 2 chem_comp_angle:chem_comp_atom:2 . . chem_comp_angle 3 chem_comp_angle:chem_comp_atom:3 . . chem_comp_atom 2 chem_comp_atom:chem_comp:2 . . chem_comp_bond 1 chem_comp_bond:chem_comp_atom:1 . . chem_comp_bond 2 chem_comp_bond:chem_comp_atom:2 . . chem_comp_bond 2 chem_comp_bond:chem_comp:3 . . chem_comp_chir 1 chem_comp_chir:chem_comp:1 . . chem_comp_chir 2 chem_comp_chir:chem_comp_atom:2 . . chem_comp_chir_atom 1 chem_comp_chir_atom:chem_comp:1 . . chem_comp_chir_atom 2 chem_comp_chir_atom:chem_comp_atom:2 . . chem_comp_chir_atom 3 chem_comp_chir_atom:chem_comp_chir:3 . . chem_comp_link 1 chem_comp_link:chem_comp:1 . . chem_comp_link 2 chem_comp_link:chem_comp:2 . . chem_comp_link 3 chem_comp_link:chem_link:3 . . chem_comp_plane 1 chem_comp_plane:chem_comp:1 . . chem_comp_plane_atom 1 chem_comp_plane_atom:chem_comp:1 . . chem_comp_plane_atom 2 chem_comp_plane_atom:chem_comp_atom:2 . . chem_comp_plane_atom 3 chem_comp_plane_atom:chem_comp_plane:3 . . chem_comp_tor 1 chem_comp_tor:chem_comp_atom:1 . . chem_comp_tor 2 chem_comp_tor:chem_comp_atom:2 . . chem_comp_tor 3 chem_comp_tor:chem_comp_atom:3 . . chem_comp_tor 4 chem_comp_tor:chem_comp_atom:4 . . chem_comp_tor_value 1 chem_comp_tor_value:chem_comp_atom:1 . . chem_comp_tor_value 2 chem_comp_tor_value:chem_comp_tor:2 . . chem_link_angle 1 chem_link_angle:chem_link:1 . . chem_link_bond 1 chem_link_bond:chem_link:1 . . chem_link_chir 1 chem_link_chir:chem_link:1 . . chem_link_chir_atom 1 chem_link_chir_atom:chem_link_chir:1 . . chem_link_plane 1 chem_link_plane:chem_link:1 . . chem_link_plane_atom 1 chem_link_plane_atom:chem_link_plane:1 . . chem_link_tor 1 chem_link_tor:chem_link:1 . . chem_link_tor_value 1 chem_link_tor_value:chem_link_tor:1 . . chemical 1 chemical:entry:1 . . chemical_conn_atom 1 chemical_conn_atom:atom_type:1 . . chemical_conn_bond 1 chemical_conn_bond:chemical_conn_atom:1 . . chemical_conn_bond 2 chemical_conn_bond:chemical_conn_atom:2 . . chemical_formula 1 chemical_formula:entry:1 . . citation_author 1 citation_author:citation:1 . . citation_editor 1 citation_editor:citation:1 . . computing 1 computing:entry:1 . . database 1 database:entry:1 . . database_PDB_matrix 1 database_PDB_matrix:entry:1 . . database_PDB_rev_record 1 database_PDB_rev_record:database_PDB_rev:1 . . diffrn 1 diffrn:exptl_crystal:1 . . diffrn_detector 1 diffrn_detector:diffrn:1 . . diffrn_measurement 1 diffrn_measurement:diffrn:1 . . diffrn_orient_matrix 1 diffrn_orient_matrix:diffrn:1 . . diffrn_orient_refln 1 diffrn_orient_refln:diffrn:1 . . diffrn_radiation 1 diffrn_radiation:diffrn:1 . . diffrn_radiation 2 diffrn_radiation:diffrn_radiation_wavelength:2 . . diffrn_refln 1 diffrn_refln:diffrn:1 . . diffrn_refln 2 diffrn_refln:diffrn_attenuator:2 . . diffrn_refln 3 diffrn_refln:diffrn_radiation_wavelength:3 . . diffrn_refln 4 diffrn_refln:diffrn_scale_group:4 . . diffrn_refln 5 diffrn_refln:diffrn_standard_refln:5 . . diffrn_reflns 1 diffrn_reflns:diffrn:1 . . diffrn_source 1 diffrn_source:diffrn:1 . . diffrn_standard_refln 1 diffrn_standard_refln:diffrn:1 . . diffrn_standards 1 diffrn_standards:diffrn:1 . . em_2d_crystal_entity 1 em_2d_crystal_entity:em_image_processing:1 . . em_2d_projection_selection 1 em_2d_projection_selection:entry:1 . . em_3d_crystal_entity 1 em_3d_crystal_entity:em_image_processing:1 . . em_3d_fitting 1 em_3d_fitting:entry:1 . . em_3d_fitting_list 1 em_3d_fitting_list:em_3d_fitting:1 . . em_3d_reconstruction 1 em_3d_reconstruction:citation:1 . . em_3d_reconstruction 2 em_3d_reconstruction:entry:2 . . em_3d_reconstruction 3 em_3d_reconstruction:em_image_processing:3 . . em_admin 1 em_admin:entry:1 . . em_assembly 1 em_assembly:entry:1 . . em_buffer 1 em_buffer:em_specimen:1 . . em_buffer_component 1 em_buffer_component:em_buffer:1 . . em_crystal_formation 1 em_crystal_formation:em_specimen:1 . . em_ctf_correction 1 em_ctf_correction:em_image_processing:1 . . em_depositor_info 1 em_depositor_info:entry:1 . . em_detector 1 em_detector:entry:1 . . em_diffraction_stats 1 em_diffraction_stats:em_image_processing:1 . . em_embedding 1 em_embedding:em_specimen:1 . . em_entity_assembly_molwt 1 em_entity_assembly_molwt:em_entity_assembly:1 . . em_entity_assembly_naturalsource 1 em_entity_assembly_naturalsource:em_entity_assembly:1 . . em_entity_assembly_recombinant 1 em_entity_assembly_recombinant:em_entity_assembly:1 . . em_entity_assembly_synthetic 1 em_entity_assembly_synthetic:em_entity_assembly:1 . . em_euler_angle_assignment 1 em_euler_angle_assignment:em_image_processing:1 . . em_experiment 1 em_experiment:entry:1 . . em_fiducial_markers 1 em_fiducial_markers:em_tomography_specimen:1 . . em_figure_depositor_info 1 em_figure_depositor_info:em_experiment:1 . . em_final_classification 1 em_final_classification:em_image_processing:1 . . em_focused_ion_beam 1 em_focused_ion_beam:em_tomography_specimen:1 . . em_grid_pretreatment 1 em_grid_pretreatment:em_sample_support:1 . . em_helical_entity 1 em_helical_entity:em_image_processing:1 . . em_high_pressure_freezing 1 em_high_pressure_freezing:em_tomography_specimen:1 . . em_image_processing 1 em_image_processing:em_image_recording:1 . . em_image_recording 1 em_image_recording:em_imaging:1 . . em_image_scans 1 em_image_scans:citation:1 . . em_image_scans 2 em_image_scans:entry:2 . . em_image_scans 3 em_image_scans:em_image_recording:3 . . em_imaging 1 em_imaging:citation:1 . . em_imaging 2 em_imaging:entry:2 . . em_imaging 3 em_imaging:em_specimen:3 . . em_imaging_optics 1 em_imaging_optics:em_imaging:1 . . em_layer_lines 1 em_layer_lines:em_experiment:1 . . em_layer_lines_depositor_info 1 em_layer_lines_depositor_info:em_experiment:1 . . em_map 1 em_map:entry:1 . . em_map_depositor_info 1 em_map_depositor_info:entry:1 . . em_map_depositor_info 2 em_map_depositor_info:em_experiment:2 . . em_particle_selection 1 em_particle_selection:em_image_processing:1 . . em_sample_preparation 1 em_sample_preparation:entry:1 . . em_sample_support 1 em_sample_support:citation:1 . . em_sample_support 2 em_sample_support:em_specimen:2 . . em_shadowing 1 em_shadowing:em_specimen:1 . . em_single_particle_entity 1 em_single_particle_entity:em_3d_reconstruction:1 . . em_software 1 em_software:em_3d_fitting:1 . . em_software 2 em_software:em_image_processing:2 . . em_software 3 em_software:em_imaging:3 . . em_specimen 1 em_specimen:em_experiment:1 . . em_staining 1 em_staining:em_specimen:1 . . em_start_model 1 em_start_model:em_image_processing:1 . . em_structure_factors 1 em_structure_factors:em_experiment:1 . . em_structure_factors_depositor_info 1 em_structure_factors_depositor_info:em_experiment:1 . . em_support_film 1 em_support_film:em_sample_support:1 . . em_tomography_specimen 1 em_tomography_specimen:em_specimen:1 . . em_ultramicrotomy 1 em_ultramicrotomy:em_tomography_specimen:1 . . em_virus_entity 1 em_virus_entity:em_entity_assembly:1 . . em_virus_natural_host 1 em_virus_natural_host:em_entity_assembly:1 . . em_virus_synthetic 1 em_virus_synthetic:em_entity_assembly:1 . . em_virus_shell 1 em_virus_shell:em_entity_assembly:1 . . em_vitrification 1 em_vitrification:citation:1 . . em_vitrification 2 em_vitrification:entry:2 . . em_vitrification 3 em_vitrification:em_specimen:3 . . em_volume_selection 1 em_volume_selection:em_image_processing:1 . . entity 1 entity:entity:1 . . entity_keywords 1 entity_keywords:entity:1 . . entity_link 1 entity_link:chem_link:1 . . entity_link 2 entity_link:entity:2 . . entity_link 3 entity_link:entity:3 . . entity_link 4 entity_link:entity_poly_seq:4 . . entity_link 5 entity_link:entity_poly_seq:5 . . entity_name_com 1 entity_name_com:entity:1 . . entity_name_sys 1 entity_name_sys:entity:1 . . entity_poly 1 entity_poly:entity:1 . . entity_poly_seq 1 entity_poly_seq:chem_comp:1 . . entity_poly_seq 2 entity_poly_seq:entity_poly:2 . . entity_src_gen 1 entity_src_gen:entity:1 . . entity_src_gen 2 entity_src_gen:pdbx_construct:2 . . entity_src_nat 1 entity_src_nat:entity:1 . . entry_link 1 entry_link:entry:1 . . exptl 1 exptl:entry:1 . . exptl_crystal_face 1 exptl_crystal_face:exptl_crystal:1 . . exptl_crystal_grow 1 exptl_crystal_grow:exptl_crystal:1 . . exptl_crystal_grow_comp 1 exptl_crystal_grow_comp:exptl_crystal:1 . . geom 1 geom:entry:1 . . geom_angle 1 geom_angle:atom_site:1 . . geom_angle 2 geom_angle:atom_site:2 . . geom_angle 3 geom_angle:atom_site:3 . . geom_bond 1 geom_bond:atom_site:1 . . geom_bond 2 geom_bond:atom_site:2 . . geom_contact 1 geom_contact:atom_site:1 . . geom_contact 2 geom_contact:atom_site:2 . . geom_hbond 1 geom_hbond:atom_site:1 . . geom_hbond 2 geom_hbond:atom_site:2 . . geom_hbond 3 geom_hbond:atom_site:3 . . geom_torsion 1 geom_torsion:atom_site:1 . . geom_torsion 2 geom_torsion:atom_site:2 . . geom_torsion 3 geom_torsion:atom_site:3 . . geom_torsion 4 geom_torsion:atom_site:4 . . journal 1 journal:entry:1 . . ndb_struct_conf_na 1 ndb_struct_conf_na:entry:1 . . ndb_struct_feature_na 1 ndb_struct_feature_na:entry:1 . . ndb_struct_na_base_pair 1 ndb_struct_na_base_pair:atom_site:1 . . ndb_struct_na_base_pair 2 ndb_struct_na_base_pair:atom_site:2 . . ndb_struct_na_base_pair_step 1 ndb_struct_na_base_pair_step:atom_site:1 . . ndb_struct_na_base_pair_step 2 ndb_struct_na_base_pair_step:atom_site:2 . . ndb_struct_na_base_pair_step 3 ndb_struct_na_base_pair_step:atom_site:3 . . ndb_struct_na_base_pair_step 4 ndb_struct_na_base_pair_step:atom_site:4 . . pdbx_atom_site_aniso_tls 1 pdbx_atom_site_aniso_tls:atom_site:1 . . pdbx_atom_site_aniso_tls 2 pdbx_atom_site_aniso_tls:atom_sites_alt:2 . . pdbx_atom_site_aniso_tls 3 pdbx_atom_site_aniso_tls:pdbx_refine_tls:3 . . pdbx_audit 1 pdbx_audit:audit:1 . . pdbx_audit 2 pdbx_audit:entry:2 . . pdbx_audit_revision_category 1 pdbx_audit_revision_category:pdbx_audit_revision_history:1 . . pdbx_audit_revision_details 1 pdbx_audit_revision_details:pdbx_audit_revision_history:1 . . pdbx_audit_revision_group 1 pdbx_audit_revision_group:pdbx_audit_revision_history:1 . . pdbx_audit_revision_item 1 pdbx_audit_revision_item:pdbx_audit_revision_history:1 . . pdbx_buffer_components 1 pdbx_buffer_components:pdbx_buffer:1 . . pdbx_chem_comp_atom_edit 1 pdbx_chem_comp_atom_edit:pdbx_chem_comp_import:1 . . pdbx_chem_comp_audit 1 pdbx_chem_comp_audit:chem_comp:1 . . pdbx_chem_comp_bond_edit 1 pdbx_chem_comp_bond_edit:pdbx_chem_comp_import:1 . . pdbx_chem_comp_descriptor 1 pdbx_chem_comp_descriptor:chem_comp:1 . . pdbx_chem_comp_feature 1 pdbx_chem_comp_feature:chem_comp:1 . . pdbx_chem_comp_identifier 1 pdbx_chem_comp_identifier:chem_comp:1 . . pdbx_chem_comp_import 1 pdbx_chem_comp_import:chem_comp:1 . . pdbx_chem_comp_model_atom 1 pdbx_chem_comp_model_atom:pdbx_chem_comp_model:1 . . pdbx_chem_comp_model_audit 1 pdbx_chem_comp_model_audit:pdbx_chem_comp_model_atom:1 . . pdbx_chem_comp_model_bond 1 pdbx_chem_comp_model_bond:pdbx_chem_comp_model_atom:1 . . pdbx_chem_comp_model_descriptor 1 pdbx_chem_comp_model_descriptor:pdbx_chem_comp_model:1 . . pdbx_chem_comp_model_feature 1 pdbx_chem_comp_model_feature:pdbx_chem_comp_model:1 . . pdbx_chem_comp_model_reference 1 pdbx_chem_comp_model_reference:pdbx_chem_comp_model:1 . . pdbx_construct 1 pdbx_construct:entity:1 . . pdbx_construct 2 pdbx_construct:entry:2 . . pdbx_construct 3 pdbx_construct:pdbx_robot_system:3 . . pdbx_construct_feature 1 pdbx_construct_feature:entry:1 . . pdbx_construct_feature 2 pdbx_construct_feature:pdbx_construct:2 . . pdbx_coordinate_model 1 pdbx_coordinate_model:struct_asym:1 . . pdbx_database_doi 1 pdbx_database_doi:database_2:1 . . pdbx_database_message 1 pdbx_database_message:entry:1 . . pdbx_database_proc 1 pdbx_database_proc:entry:1 . . pdbx_database_status 1 pdbx_database_status:entry:1 . . pdbx_database_status_history 1 pdbx_database_status_history:entry:1 . . pdbx_deposit_group_index 1 pdbx_deposit_group_index:pdbx_deposit_group:1 . . pdbx_diffrn_reflns_shell 1 pdbx_diffrn_reflns_shell:diffrn:1 . . pdbx_domain_range 1 pdbx_domain_range:atom_site:1 . . pdbx_domain_range 2 pdbx_domain_range:atom_site:2 . . pdbx_domain_range 3 pdbx_domain_range:pdbx_domain:3 . . pdbx_entity_assembly 1 pdbx_entity_assembly:entity:1 . . pdbx_entity_assembly 2 pdbx_entity_assembly:struct_biol:2 . . pdbx_entity_instance_feature 1 pdbx_entity_instance_feature:atom_site:1 , , pdbx_entity_name 1 pdbx_entity_name:entity:1 . . pdbx_entity_nonpoly 1 pdbx_entity_nonpoly:chem_comp:1 . . pdbx_entity_nonpoly 2 pdbx_entity_nonpoly:entity:2 . . pdbx_entity_nonpoly 3 pdbx_entity_nonpoly:pdbx_nonpoly_scheme:3 . . pdbx_entity_prod_protocol 1 pdbx_entity_prod_protocol:entity:1 . . pdbx_entity_prod_protocol 2 pdbx_entity_prod_protocol:entry:2 . . pdbx_entity_src_gen_character 1 pdbx_entity_src_gen_character:entity:1 . . pdbx_entity_src_gen_character 2 pdbx_entity_src_gen_character:entry:2 . . pdbx_entity_src_gen_character 3 pdbx_entity_src_gen_character:pdbx_robot_system:3 . . pdbx_entity_src_gen_chrom 1 pdbx_entity_src_gen_chrom:entity:1 . . pdbx_entity_src_gen_chrom 2 pdbx_entity_src_gen_chrom:entry:2 . . pdbx_entity_src_gen_chrom 3 pdbx_entity_src_gen_chrom:pdbx_buffer:3 . . pdbx_entity_src_gen_chrom 4 pdbx_entity_src_gen_chrom:pdbx_buffer:4 . . pdbx_entity_src_gen_chrom 5 pdbx_entity_src_gen_chrom:pdbx_construct:5 . . pdbx_entity_src_gen_chrom 6 pdbx_entity_src_gen_chrom:pdbx_robot_system:6 . . pdbx_entity_src_gen_clone 1 pdbx_entity_src_gen_clone:entity:1 . . pdbx_entity_src_gen_clone 2 pdbx_entity_src_gen_clone:entry:2 . . pdbx_entity_src_gen_clone 3 pdbx_entity_src_gen_clone:pdbx_construct:3 . . pdbx_entity_src_gen_clone 4 pdbx_entity_src_gen_clone:pdbx_robot_system:4 . . pdbx_entity_src_gen_clone_ligation 1 pdbx_entity_src_gen_clone_ligation:pdbx_entity_src_gen_clone:1 . . pdbx_entity_src_gen_clone_recombination 1 pdbx_entity_src_gen_clone_recombination:pdbx_entity_src_gen_clone:1 . . pdbx_entity_src_gen_express 1 pdbx_entity_src_gen_express:entity:1 . . pdbx_entity_src_gen_express 2 pdbx_entity_src_gen_express:entry:2 . . pdbx_entity_src_gen_express 3 pdbx_entity_src_gen_express:pdbx_construct:3 . . pdbx_entity_src_gen_express 4 pdbx_entity_src_gen_express:pdbx_construct:4 . . pdbx_entity_src_gen_express 5 pdbx_entity_src_gen_express:pdbx_robot_system:5 . . pdbx_entity_src_gen_express_timepoint 1 pdbx_entity_src_gen_express_timepoint:pdbx_entity_src_gen_express:1 . . pdbx_entity_src_gen_fract 1 pdbx_entity_src_gen_fract:entity:1 . . pdbx_entity_src_gen_fract 2 pdbx_entity_src_gen_fract:entry:2 . . pdbx_entity_src_gen_fract 3 pdbx_entity_src_gen_fract:pdbx_construct:3 . . pdbx_entity_src_gen_fract 4 pdbx_entity_src_gen_fract:pdbx_robot_system:4 . . pdbx_entity_src_gen_lysis 1 pdbx_entity_src_gen_lysis:entity:1 . . pdbx_entity_src_gen_lysis 2 pdbx_entity_src_gen_lysis:entry:2 . . pdbx_entity_src_gen_lysis 3 pdbx_entity_src_gen_lysis:pdbx_buffer:3 . . pdbx_entity_src_gen_lysis 4 pdbx_entity_src_gen_lysis:pdbx_construct:4 . . pdbx_entity_src_gen_lysis 5 pdbx_entity_src_gen_lysis:pdbx_robot_system:5 . . pdbx_entity_src_gen_prod_digest 1 pdbx_entity_src_gen_prod_digest:entity:1 . . pdbx_entity_src_gen_prod_digest 2 pdbx_entity_src_gen_prod_digest:entry:2 . . pdbx_entity_src_gen_prod_digest 3 pdbx_entity_src_gen_prod_digest:pdbx_construct:3 . . pdbx_entity_src_gen_prod_digest 4 pdbx_entity_src_gen_prod_digest:pdbx_robot_system:4 . . pdbx_entity_src_gen_prod_other 1 pdbx_entity_src_gen_prod_other:entity:1 . . pdbx_entity_src_gen_prod_other 2 pdbx_entity_src_gen_prod_other:entry:2 . . pdbx_entity_src_gen_prod_other 3 pdbx_entity_src_gen_prod_other:pdbx_construct:3 . . pdbx_entity_src_gen_prod_other 4 pdbx_entity_src_gen_prod_other:pdbx_robot_system:4 . . pdbx_entity_src_gen_prod_other_parameter 1 pdbx_entity_src_gen_prod_other_parameter:pdbx_entity_src_gen_prod_other:1 . . pdbx_entity_src_gen_prod_pcr 1 pdbx_entity_src_gen_prod_pcr:entity:1 . . pdbx_entity_src_gen_prod_pcr 2 pdbx_entity_src_gen_prod_pcr:entry:2 . . pdbx_entity_src_gen_prod_pcr 3 pdbx_entity_src_gen_prod_pcr:pdbx_construct:3 . . pdbx_entity_src_gen_prod_pcr 4 pdbx_entity_src_gen_prod_pcr:pdbx_construct:4 . . pdbx_entity_src_gen_prod_pcr 5 pdbx_entity_src_gen_prod_pcr:pdbx_construct:5 . . pdbx_entity_src_gen_prod_pcr 6 pdbx_entity_src_gen_prod_pcr:pdbx_robot_system:6 . . pdbx_entity_src_gen_proteolysis 1 pdbx_entity_src_gen_proteolysis:entity:1 . . pdbx_entity_src_gen_proteolysis 2 pdbx_entity_src_gen_proteolysis:entry:2 . . pdbx_entity_src_gen_proteolysis 3 pdbx_entity_src_gen_proteolysis:pdbx_buffer:3 . . pdbx_entity_src_gen_proteolysis 4 pdbx_entity_src_gen_proteolysis:pdbx_construct:4 . . pdbx_entity_src_gen_proteolysis 5 pdbx_entity_src_gen_proteolysis:pdbx_robot_system:5 . . pdbx_entity_src_gen_pure 1 pdbx_entity_src_gen_pure:entity:1 . . pdbx_entity_src_gen_pure 2 pdbx_entity_src_gen_pure:entry:2 . . pdbx_entity_src_gen_pure 3 pdbx_entity_src_gen_pure:pdbx_buffer:3 . . pdbx_entity_src_gen_pure 4 pdbx_entity_src_gen_pure:pdbx_robot_system:4 . . pdbx_entity_src_gen_refold 1 pdbx_entity_src_gen_refold:entity:1 . . pdbx_entity_src_gen_refold 2 pdbx_entity_src_gen_refold:entry:2 . . pdbx_entity_src_gen_refold 3 pdbx_entity_src_gen_refold:pdbx_buffer:3 . . pdbx_entity_src_gen_refold 4 pdbx_entity_src_gen_refold:pdbx_buffer:4 . . pdbx_entity_src_gen_refold 5 pdbx_entity_src_gen_refold:pdbx_buffer:5 . . pdbx_entity_src_gen_refold 6 pdbx_entity_src_gen_refold:pdbx_construct:6 . . pdbx_entity_src_gen_refold 7 pdbx_entity_src_gen_refold:pdbx_robot_system:7 . . pdbx_entity_src_syn 1 pdbx_entity_src_syn:entity:1 . . pdbx_entry_details 1 pdbx_entry_details:entry:1 . . pdbx_exptl_crystal_cryo_treatment 1 pdbx_exptl_crystal_cryo_treatment:exptl_crystal:1 . . pdbx_exptl_crystal_grow_comp 1 pdbx_exptl_crystal_grow_comp:exptl_crystal:1 . . pdbx_exptl_crystal_grow_comp 2 pdbx_exptl_crystal_grow_comp:pdbx_exptl_crystal_grow_sol:2 . . pdbx_exptl_crystal_grow_sol 1 pdbx_exptl_crystal_grow_sol:exptl_crystal:1 . . pdbx_exptl_pd 1 pdbx_exptl_pd:entry:1 . . pdbx_feature_assembly 1 pdbx_feature_assembly:citation:1 . . pdbx_feature_assembly 2 pdbx_feature_assembly:software:2 . . pdbx_feature_assembly 3 pdbx_feature_assembly:struct_biol:3 . . pdbx_feature_domain 1 pdbx_feature_domain:citation:1 . . pdbx_feature_domain 2 pdbx_feature_domain:pdbx_domain:2 . . pdbx_feature_domain 3 pdbx_feature_domain:software:3 . . pdbx_feature_entry 1 pdbx_feature_entry:citation:1 . . pdbx_feature_entry 2 pdbx_feature_entry:software:2 . . pdbx_feature_monomer 1 pdbx_feature_monomer:atom_site:1 . . pdbx_feature_monomer 2 pdbx_feature_monomer:citation:2 . . pdbx_feature_monomer 3 pdbx_feature_monomer:software:3 . . pdbx_feature_sequence_range 1 pdbx_feature_sequence_range:citation:1 . . pdbx_feature_sequence_range 2 pdbx_feature_sequence_range:pdbx_sequence_range:2 . . pdbx_feature_sequence_range 3 pdbx_feature_sequence_range:software:3 . . pdbx_helical_symmetry 1 pdbx_helical_symmetry:entry:1 . . pdbx_nmr_constraints 1 pdbx_nmr_constraints:entry:1 . . pdbx_nmr_details 1 pdbx_nmr_details:entry:1 . . pdbx_nmr_ensemble 1 pdbx_nmr_ensemble:entry:1 . . pdbx_nmr_ensemble_rms 1 pdbx_nmr_ensemble_rms:entry:1 . . pdbx_nmr_force_constants 1 pdbx_nmr_force_constants:entry:1 . . pdbx_nmr_refine 1 pdbx_nmr_refine:entry:1 . . pdbx_nmr_representative 1 pdbx_nmr_representative:entry:1 . . pdbx_nonpoly_scheme 1 pdbx_nonpoly_scheme:atom_site:1 . . pdbx_nonpoly_scheme 2 pdbx_nonpoly_scheme:struct_asym:2 . . pdbx_phasing_MR 1 pdbx_phasing_MR:phasing_set:1 . . pdbx_point_symmetry 1 pdbx_point_symmetry:entry:1 . . pdbx_poly_seq_scheme 1 pdbx_poly_seq_scheme:entity_poly_seq:1 . . pdbx_poly_seq_scheme 2 pdbx_poly_seq_scheme:struct_asym:2 . . pdbx_prerelease_seq 1 pdbx_prerelease_seq:entity:1 . . pdbx_refine 1 pdbx_refine:entry:1 . . pdbx_refine 2 pdbx_refine:refine:2 . . pdbx_refine_aux_file 1 pdbx_refine_aux_file:refine:1 . . pdbx_refine_component 1 pdbx_refine_component:atom_site:1 . . pdbx_refine_tls 1 pdbx_refine_tls:refine:1 . . pdbx_refine_tls_group 1 pdbx_refine_tls_group:pdbx_refine_tls:1 . . pdbx_refine_tls_group 2 pdbx_refine_tls_group:refine:2 . . pdbx_refine_tls_group 3 pdbx_refine_tls_group:struct_asym:3 . . pdbx_refine_tls_group 4 pdbx_refine_tls_group:struct_asym:4 . . pdbx_sequence_range 1 pdbx_sequence_range:atom_site:1 . . pdbx_sequence_range 2 pdbx_sequence_range:atom_site:2 . . pdbx_soln_scatter 1 pdbx_soln_scatter:entry:1 . . pdbx_soln_scatter_model 1 pdbx_soln_scatter_model:pdbx_soln_scatter:1 . . pdbx_struct_assembly_auth_classification 1 pdbx_struct_asssembly_auth_classification:pdbx_struct_assembly:1 . . pdbx_struct_assembly_auth_evidence 1 pdbx_struct_asssembly_auth_evidence:pdbx_struct_assembly:1 . . pdbx_struct_assembly_auth_evidence_depositor_info 1 pdbx_struct_asssembly_auth_evidence_depositor_info:pdbx_struct_assembly_depositor_info:1 . . pdbx_struct_assembly_gen 1 pdbx_struct_assembly_gen:pdbx_struct_assembly:1 . . pdbx_struct_assembly_gen_depositor_info 1 pdbx_struct_assembly_gen_depositor_info:pdbx_struct_assembly_depositor_info:1 . . pdbx_struct_asym_gen 1 pdbx_struct_asym_gen:pdbx_struct_entity_inst:1 . . pdbx_struct_asym_gen 2 pdbx_struct_asym_gen:struct_asym:2 . . pdbx_struct_chem_comp_diagnostics 1 pdbx_struct_chem_comp_diagnostics:atom_site:1 . . pdbx_struct_chem_comp_feature 1 pdbx_struct_chem_comp_feature:atom_site:1 . . pdbx_struct_conn_angle 1 pdbx_struct_conn_angle:atom_site:1 . . pdbx_struct_conn_angle 2 pdbx_struct_conn_angle:atom_site:2 . . pdbx_struct_conn_angle 3 pdbx_struct_conn_angle:atom_site:3 . . pdbx_struct_entity_inst 1 pdbx_struct_entity_inst:entity:1 . . pdbx_struct_mod_residue 1 pdbx_struct_mod_residue:atom_site:1 . . pdbx_struct_msym_gen 1 pdbx_struct_msym_gen:pdbx_struct_entity_inst:1 . . pdbx_struct_ref_seq_deletion 1 pdbx_struct_ref_seq_deletion:pdbx_poly_seq_scheme:1 . . pdbx_struct_ref_seq_feature_prop 1 pdbx_struct_ref_seq_feature_prop:pdbx_struct_ref_seq_feature:1 . . pdbx_struct_ref_seq_insertion 1 pdbx_struct_ref_seq_insertion:pdbx_poly_seq_scheme:1 . . pdbx_struct_sheet_hbond 1 pdbx_struct_sheet_hbond:atom_site:1 . . pdbx_struct_sheet_hbond 2 pdbx_struct_sheet_hbond:atom_site:2 . . pdbx_struct_sheet_hbond 3 pdbx_struct_sheet_hbond:struct_sheet:3 . . pdbx_struct_sheet_hbond 4 pdbx_struct_sheet_hbond:struct_sheet_range:4 . . pdbx_struct_sheet_hbond 5 pdbx_struct_sheet_hbond:struct_sheet_range:5 . . pdbx_unobs_or_zero_occ_atoms 1 pdbx_unobs_or_zero_occ_atoms:atom_site:1 . . pdbx_unobs_or_zero_occ_atoms 2 pdbx_unobs_or_zero_occ_atoms:chem_comp:2 . . pdbx_unobs_or_zero_occ_atoms 3 pdbx_unobs_or_zero_occ_atoms:chem_comp:3 . . pdbx_unobs_or_zero_occ_atoms 4 pdbx_unobs_or_zero_occ_atoms:struct_asym:4 . . pdbx_unobs_or_zero_occ_residues 1 pdbx_unobs_or_zero_occ_residues:atom_site:1 . . pdbx_unobs_or_zero_occ_residues 2 pdbx_unobs_or_zero_occ_residues:chem_comp:2 . . pdbx_unobs_or_zero_occ_residues 3 pdbx_unobs_or_zero_occ_residues:chem_comp:3 . . pdbx_unobs_or_zero_occ_residues 4 pdbx_unobs_or_zero_occ_residues:struct_asym:4 . . pdbx_validate_chiral 1 pdbx_validate_chiral:atom_site:1 . . pdbx_validate_close_contact 1 pdbx_validate_close_contact:atom_site:1 . . pdbx_validate_close_contact 2 pdbx_validate_close_contact:atom_site:2 . . pdbx_validate_polymer_linkage 1 pdbx_validate_polymer_linkage:atom_site:1 . . pdbx_validate_polymer_linkage 2 pdbx_validate_polymer_linkage:atom_site:2 . . pdbx_validate_main_chain_plane 1 pdbx_validate_main_chain_plane:atom_site:1 . . pdbx_validate_peptide_omega 1 pdbx_validate_peptide_omega:atom_site:1 . . pdbx_validate_peptide_omega 2 pdbx_validate_peptide_omega:atom_site:2 . . pdbx_validate_planes 1 pdbx_validate_planes:atom_site:1 . . pdbx_validate_planes_atom 1 pdbx_validate_planes_atom:atom_site:1 . . pdbx_validate_planes_atom 2 pdbx_validate_planes_atom:pdbx_validate_planes:2 . . pdbx_validate_rmsd_angle 1 pdbx_validate_rmsd_angle:atom_site:1 . . pdbx_validate_rmsd_angle 2 pdbx_validate_rmsd_angle:atom_site:2 . . pdbx_validate_rmsd_angle 3 pdbx_validate_rmsd_angle:atom_site:3 . . pdbx_validate_rmsd_bond 1 pdbx_validate_rmsd_bond:atom_site:1 . . pdbx_validate_rmsd_bond 2 pdbx_validate_rmsd_bond:atom_site:2 . . pdbx_validate_symm_contact 1 pdbx_validate_symm_contact:atom_site:1 . . pdbx_validate_symm_contact 2 pdbx_validate_symm_contact:atom_site:2 . . pdbx_validate_torsion 1 pdbx_validate_torsion:atom_site:1 . . pdbx_version 1 pdbx_version:entry:1 . . pdbx_xplor_file 1 pdbx_xplor_file:refine:1 . . phasing_MAD 1 phasing_MAD:entry:1 . . phasing_MAD_clust 1 phasing_MAD_clust:phasing_MAD_expt:1 . . phasing_MAD_ratio 1 phasing_MAD_ratio:phasing_MAD_clust:1 . . phasing_MAD_ratio 2 phasing_MAD_ratio:phasing_MAD_expt:2 . . phasing_MAD_ratio 3 phasing_MAD_ratio:phasing_MAD_set:3 . . phasing_MAD_ratio 4 phasing_MAD_ratio:phasing_MAD_set:4 . . phasing_MAD_set 1 phasing_MAD_set:phasing_MAD_clust:1 . . phasing_MAD_set 2 phasing_MAD_set:phasing_MAD_expt:2 . . phasing_MAD_set 3 phasing_MAD_set:phasing_set:3 . . phasing_MIR 1 phasing_MIR:entry:1 . . phasing_MIR_der 1 phasing_MIR_der:phasing_set:1 . . phasing_MIR_der 2 phasing_MIR_der:phasing_set:2 . . phasing_MIR_der_refln 1 phasing_MIR_der_refln:phasing_MIR_der:1 . . phasing_MIR_der_refln 2 phasing_MIR_der_refln:phasing_set:2 . . phasing_MIR_der_shell 1 phasing_MIR_der_shell:phasing_MIR_der:1 . . phasing_MIR_der_site 1 phasing_MIR_der_site:phasing_MIR_der:1 . . phasing_averaging 1 phasing_averaging:entry:1 . . phasing_isomorphous 1 phasing_isomorphous:entry:1 . . phasing_set_refln 1 phasing_set_refln:phasing_set:1 . . publ 1 publ:entry:1 . . publ_manuscript_incl 1 publ_manuscript_incl:entry:1 . . refine 1 refine:entry:1 . . refine_B_iso 1 refine_B_iso:refine:1 . . refine_analyze 1 refine_analyze:entry:1 . . refine_analyze 2 refine_analyze:refine:2 . . refine_funct_minimized 1 refine_funct_minimized:refine:1 . . refine_ls_restr 1 refine_ls_restr:refine:1 . . refine_ls_restr_ncs 1 refine_ls_restr_ncs:refine:1 . . refine_ls_restr_ncs 2 refine_ls_restr_ncs:struct_asym:2 . . refine_ls_restr_ncs 3 refine_ls_restr_ncs:struct_ncs_dom:3 . . refine_ls_restr_ncs 4 refine_ls_restr_ncs:atom_site:4 . . refine_ls_restr_type 1 refine_ls_restr_type:refine_ls_restr:1 . . refine_ls_shell 1 refine_ls_shell:refine:1 . . refine_occupancy 1 refine_occupancy:refine:1 . . refln 1 refln:diffrn_radiation_wavelength:1 . . refln 2 refln:exptl_crystal:2 . . refln 3 refln:reflns_scale:3 . . refln 4 refln:diffrn:4 . . reflns 1 reflns:entry:1 . . software 1 software:citation:1 . . struct 1 struct:entry:1 . . struct_asym 1 struct_asym:entity:1 . . struct_biol 1 struct_biol:struct_biol:1 . . struct_biol_gen 1 struct_biol_gen:struct_asym:1 . . struct_biol_gen 2 struct_biol_gen:struct_biol:2 . . struct_biol_keywords 1 struct_biol_keywords:struct_biol:1 . . struct_biol_view 1 struct_biol_view:struct_biol:1 . . struct_conf 1 struct_conf:atom_site:1 . . struct_conf 2 struct_conf:atom_site:2 . . struct_conf 3 struct_conf:struct_conf_type:3 . . struct_conn 1 struct_conn:atom_site:1 . . struct_conn 2 struct_conn:atom_site:2 . . struct_conn 3 struct_conn:atom_site:3 . . struct_conn 4 struct_conn:atom_site:4 . . struct_keywords 1 struct_keywords:entry:1 . . struct_mon_details 1 struct_mon_details:entry:1 . . struct_mon_nucl 1 struct_mon_nucl:atom_site:1 . . struct_mon_prot 1 struct_mon_prot:atom_site:1 . . struct_mon_prot_cis 1 struct_mon_prot_cis:atom_site:1 . . struct_mon_prot_cis 2 struct_mon_prot_cis:atom_site:2 . . struct_ncs_dom 1 struct_ncs_dom:struct_ncs_ens:1 . . struct_ncs_dom_lim 1 struct_ncs_dom_lim:struct_asym:1 . . struct_ncs_dom_lim 2 struct_ncs_dom_lim:struct_asym:2 . . struct_ncs_dom_lim 3 struct_ncs_dom_lim:struct_ncs_dom:3 . . struct_ncs_ens_gen 1 struct_ncs_ens_gen:struct_ncs_dom:1 . . struct_ncs_ens_gen 2 struct_ncs_ens_gen:struct_ncs_dom:2 . . struct_ncs_ens_gen 3 struct_ncs_ens_gen:struct_ncs_ens:3 . . struct_ncs_ens_gen 4 struct_ncs_ens_gen:struct_ncs_oper:4 . . struct_ref 1 struct_ref:entity:1 . . struct_ref 2 struct_ref:struct_biol:2 . . struct_ref_seq 1 struct_ref_seq:entity_poly_seq:1 . . struct_ref_seq 2 struct_ref_seq:entity_poly_seq:2 . . struct_ref_seq_dif 2 struct_ref_seq_dif:entity_poly_seq:2 . . struct_ref_seq_dif 3 struct_ref_seq_dif:pdbx_poly_seq_scheme:3 . . struct_ref_seq_dif 4 struct_ref_seq_dif:struct_ref_seq:4 . . struct_sheet_hbond 1 struct_sheet_hbond:atom_site:1 . . struct_sheet_hbond 2 struct_sheet_hbond:atom_site:2 . . struct_sheet_hbond 3 struct_sheet_hbond:atom_site:3 . . struct_sheet_hbond 4 struct_sheet_hbond:atom_site:4 . . struct_sheet_hbond 5 struct_sheet_hbond:struct_sheet:5 . . struct_sheet_hbond 6 struct_sheet_hbond:struct_sheet_range:6 . . struct_sheet_hbond 7 struct_sheet_hbond:struct_sheet_range:7 . . struct_sheet_order 1 struct_sheet_order:struct_sheet:1 . . struct_sheet_order 2 struct_sheet_order:struct_sheet_range:2 . . struct_sheet_order 3 struct_sheet_order:struct_sheet_range:3 . . struct_sheet_range 1 struct_sheet_range:atom_site:1 . . struct_sheet_range 2 struct_sheet_range:atom_site:2 . . struct_sheet_range 3 struct_sheet_range:struct_sheet:3 . . struct_sheet_topology 1 struct_sheet_topology:struct_sheet:1 . . struct_sheet_topology 2 struct_sheet_topology:struct_sheet_range:2 . . struct_sheet_topology 3 struct_sheet_topology:struct_sheet_range:3 . . struct_site_gen 1 struct_site_gen:atom_site:1 . . struct_site_gen 2 struct_site_gen:struct_site:2 . . struct_site_keywords 1 struct_site_keywords:struct_site:1 . . struct_site_view 1 struct_site_view:struct_site:1 . . symmetry 1 symmetry:entry:1 . . pdbx_remediation_atom_site_mapping 1 pdbx_remediation_atom_site_mapping:atom_site:1 . . pdbx_remediation_atom_site_mapping 2 pdbx_remediation_atom_site_mapping:atom_site:2 . . pdbx_chem_comp_atom_feature 1 pdbx_chem_comp_atom_feature:chem_comp_atom:1 . . pdbx_struct_group_components 1 pdbx_struct_group_components:pdbx_struct_group_list:1 . . pdbx_struct_group_components 2 pdbx_struct_group_components:atom_site:2 . . pdbx_struct_group_component_range 1 pdbx_struct_group_component_range:pdbx_struct_group_list:1 . . pdbx_struct_group_component_range 2 pdbx_struct_group_component_range:atom_site:2 . . pdbx_struct_group_component_range 3 pdbx_struct_group_component_range:atom_site:3 . . pdbx_nmr_computing 1 pdbx_nmr_computing:entry:1 . . pdbx_atlas 1 pdbx_atlas:entry:1 . . pdbx_chem_comp_nonstandard 1 pdbx_chem_comp_nonstandard:chem_comp:1 . . pdbx_coord 1 pdbx_coord:entry:1 . . pdbx_database_PDB_master 1 pdbx_database_PDB_master:entry:1 . . pdbx_entity_func_bind_mode 1 pdbx_entity_func_bind_mode:entity:1 . . pdbx_entity_func_enzyme 1 pdbx_entity_func_enzyme:pdbx_entity_func_bind_mode:1 . . pdbx_entity_func_other 1 pdbx_entity_func_other:pdbx_entity_func_bind_mode:1 . . pdbx_entity_func_regulatory 1 pdbx_entity_func_regulatory:pdbx_entity_func_bind_mode:1 . . pdbx_entity_func_structural 1 pdbx_entity_func_structural:pdbx_entity_func_bind_mode:1 . . pdbx_entity_poly_domain 1 pdbx_entity_poly_domain:entity:1 . . pdbx_entity_poly_domain 2 pdbx_entity_poly_domain:entity_poly_seq:2 . . pdbx_entity_poly_domain 3 pdbx_entity_poly_domain:entity_poly_seq:3 . . pdbx_entity_poly_na_nonstandard 1 pdbx_entity_poly_na_nonstandard:entity:1 . . pdbx_entity_poly_na_type 1 pdbx_entity_poly_na_type:entity:1 . . pdbx_entity_poly_protein_class 1 pdbx_entity_poly_protein_class:entity:1 . . pdbx_na_struct_keywds 1 pdbx_na_struct_keywds:entry:1 . . pdbx_rms_devs_cov_by_monomer 1 pdbx_rms_devs_cov_by_monomer:atom_site:1 . . pdbx_rms_devs_covalent 1 pdbx_rms_devs_covalent:entry:1 . . pdbx_sequence_pattern 1 pdbx_sequence_pattern:atom_site:1 . . pdbx_stereochemistry 1 pdbx_stereochemistry:atom_site:1 . . pdbx_stereochemistry 2 pdbx_stereochemistry:atom_site:2 . . pdbx_stereochemistry 3 pdbx_stereochemistry:atom_site:3 . . pdbx_stereochemistry 4 pdbx_stereochemistry:atom_site:4 . . pdbx_struct_biol_func 1 pdbx_struct_biol_func:struct_biol:1 . . pdbx_sugar_phosphate_geometry 1 pdbx_sugar_phosphate_geometry:atom_site:1 . . pdbx_sugar_phosphate_geometry 2 pdbx_sugar_phosphate_geometry:atom_site:2 . . pdbx_sugar_phosphate_geometry 3 pdbx_sugar_phosphate_geometry:atom_site:3 . . pdbx_summary_flags 1 pdbx_summary_flags:entry:1 . . pdbx_view_category 1 pdbx_view_category:pdbx_view_category_group:1 . . pdbx_view_item 1 pdbx_view_item:pdbx_view_category:1 . . pdbx_virtual_angle 1 pdbx_virtual_angle:atom_site:1 . . pdbx_virtual_bond 1 pdbx_virtual_bond:atom_site:1 . . pdbx_virtual_torsion 1 pdbx_virtual_torsion:atom_site:1 . . pdbx_data_processing_cell 1 pdbx_data_processing_cell:entry:1 . . pdbx_data_processing_detector 1 pdbx_data_processing_detector:entry:1 . . pdbx_data_processing_reflns 1 pdbx_data_processing_reflns:entry:1 . . pdbx_entity_name_instance 1 pdbx_entity_name_instance:pdbx_entity_name_taxonomy:1 . . pdbx_entity_name_taxonomy 1 pdbx_entity_name_taxonomy:pdbx_entity_name_taxonomy_tree:1 . . pdbx_entity_name_taxonomy_tree 1 pdbx_entity_name_taxonomy_tree:pdbx_entity_name_taxonomy_tree:1 . . pdbx_missing_atom_nonpoly 1 pdbx_missing_atom_nonpoly:atom_site:1 . . pdbx_missing_atom_poly 1 pdbx_missing_atom_poly:atom_site:1 . . pdbx_post_process_details 1 pdbx_post_process_details:entry:1 . . pdbx_post_process_status 1 pdbx_post_process_status:entry:1 . . pdbx_rmch_outlier 1 pdbx_rmch_outlier:atom_site:1 . . pdbx_struct_ncs_virus_gen 1 pdbx_struct_ncs_virus_gen:struct_asym:1 . . pdbx_struct_ncs_virus_gen 2 pdbx_struct_ncs_virus_gen:struct_ncs_oper:2 . . pdbx_val_angle 1 pdbx_val_angle:atom_site:1 . . pdbx_val_angle 2 pdbx_val_angle:atom_site:2 . . pdbx_val_angle 3 pdbx_val_angle:atom_site:3 . . pdbx_val_bond 1 pdbx_val_bond:atom_site:1 . . pdbx_val_bond 2 pdbx_val_bond:atom_site:2 . . pdbx_val_chiral 1 pdbx_val_chiral:atom_site:1 . . pdbx_val_contact 1 pdbx_val_contact:atom_site:1 . . pdbx_val_contact 2 pdbx_val_contact:atom_site:2 . . pdbx_val_sym_contact 1 pdbx_val_sym_contact:atom_site:1 . . pdbx_val_sym_contact 2 pdbx_val_sym_contact:atom_site:2 . . pdbx_prd_audit 1 pdbx_prd_audit:pdbx_reference_molecule:1 . . pdbx_family_prd_audit 1 pdbx_family_prd_audit:pdbx_reference_molecule_family:1 . . pdbx_reference_molecule_list 1 pdbx_reference_molecule_list:pdbx_reference_molecule_family:1 . . pdbx_reference_molecule_annotation 1 pdbx_reference_molecule_annotation:pdbx_reference_molecule_list:1 . . pdbx_reference_molecule_details 1 pdbx_reference_molecule_details:pdbx_reference_molecule_list:1 . . pdbx_reference_molecule_synonyms 1 pdbx_reference_molecule_synonyms:pdbx_reference_molecule_list:1 . . pdbx_reference_molecule_features 1 pdbx_reference_molecule_features:pdbx_reference_molecule_list:1 . . pdbx_reference_molecule_related_structures 1 pdbx_reference_molecule_related_structures:pdbx_reference_molecule_list:1 . . pdbx_reference_molecule_related_structures 2 pdbx_reference_molecule_related_structures:citation:2 . . pdbx_reference_entity_subcomponents 1 pdbx_reference_entity_subcomponents:pdbx_reference_molecule:1 . . pdbx_reference_entity_poly 1 pdbx_reference_entity_poly:pdbx_reference_entity_list:1 . . pdbx_reference_entity_poly_seq 1 pdbx_reference_entity_poly_seq:pdbx_reference_entity_list:1 . . pdbx_reference_entity_src_nat 1 pdbx_reference_entity_src_nat:pdbx_reference_entity_list:1 . . pdbx_reference_entity_sequence 1 pdbx_reference_entity_sequence:pdbx_reference_entity_list:1 . . pdbx_reference_entity_nonpoly 1 pdbx_reference_entity_nonpoly:pdbx_reference_entity_list:1 . . pdbx_reference_entity_list 1 pdbx_reference_entity_list:pdbx_reference_molecule:1 . . pdbx_reference_entity_link 1 pdbx_reference_entity_link:pdbx_reference_entity_list:1 . . pdbx_reference_entity_link 2 pdbx_reference_entity_link:pdbx_reference_entity_list:2 . . pdbx_reference_entity_link 3 pdbx_reference_entity_link:pdbx_reference_entity_list:3 . . pdbx_reference_entity_link 4 pdbx_reference_entity_link:pdbx_reference_entity_poly_seq:4 . . pdbx_reference_entity_link 5 pdbx_reference_entity_link:pdbx_reference_entity_poly_seq:5 . . pdbx_reference_entity_poly_link 1 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly:1 . . pdbx_reference_entity_poly_link 2 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly_seq:2 . . pdbx_reference_entity_poly_link 3 pdbx_reference_entity_poly_link:pdbx_reference_entity_poly_seq:3 . . pdbx_reference_entity_poly_link 4 pdbx_reference_entity_poly_link:pdbx_reference_entity_list:4 . . pdbx_molecule 1 pdbx_molecule:struct_asym:1 . . pdbx_distant_solvent_atoms 1 pdbx_distant_solvent_atoms:atom_site:1 . . pdbx_distant_solvent_atoms 2 pdbx_distant_solvent_atoms:chem_comp:2 . . pdbx_distant_solvent_atoms 3 pdbx_distant_solvent_atoms:chem_comp:3 . . pdbx_distant_solvent_atoms 4 pdbx_distant_solvent_atoms:struct_asym:4 . . pdbx_chem_comp_subcomponent_struct_conn 1 pdbx_chem_comp_subcomponent_struct_conn:chem_comp_atom:1 . . pdbx_chem_comp_subcomponent_struct_conn 2 pdbx_chem_comp_subcomponent_struct_conn:chem_comp_atom:2 . . pdbx_chem_comp_subcomponent_entity_list 1 pdbx_chem_comp_subcomponent_entity_list:chem_comp:1 . . pdbx_chem_comp_synonyms 1 pdbx_chem_comp_synonyms:chem_comp:1 . . pdbx_struct_special_symmetry 1 pdbx_struct_special_symmetry:chem_comp:1 . . pdbx_struct_special_symmetry 2 pdbx_struct_special_symmetry:struct_asym:2 . . pdbx_struct_special_symmetry 3 pdbx_struct_special_symmetry:atom_site:3 . . pdbx_nmr_chem_shift_experiment 1 pdbx_nmr_chem_shift_experiment:pdbx_nmr_assigned_chem_shift_list:1 . . pdbx_nmr_chem_shift_software 1 pdbx_nmr_chem_shift_software:pdbx_nmr_assigned_chem_shift_list:1 . . pdbx_nmr_spectral_dim 1 pdbx_nmr_spectral_dim:pdbx_nmr_spectral_peak_list:1 . . pdbx_nmr_spectral_peak_software 1 pdbx_nmr_spectral_peak_software:pdbx_nmr_spectral_peak_list:1 . . pdbx_nmr_systematic_chem_shift_offset 1 pdbx_nmr_systematic_chem_shift_offset:pdbx_nmr_assigned_chem_shift_list:1 . . pdbx_entity_poly_comp_link_list 1 pdbx_entity_poly_comp_link_list:chem_comp_atom:1 . . pdbx_entity_poly_comp_link_list 2 pdbx_entity_poly_comp_link_list:chem_comp_atom:2 . . pdbx_entity_poly_comp_link_list 3 pdbx_entity_poly_comp_link_list:chem_comp_atom:3 . . pdbx_entity_poly_comp_link_list 4 pdbx_entity_poly_comp_link_list:chem_comp_atom:4 . . pdbx_entity_poly_comp_link_list 5 pdbx_entity_poly_comp_link_list:entity_poly_seq:5 . . pdbx_entity_poly_comp_link_list 6 pdbx_entity_poly_comp_link_list:entity_poly_seq:6 . . pdbx_linked_entity_instance_list 1 pdbx_linked_entity_instance_list:pdbx_linked_entity:1 . . pdbx_linked_entity_instance_list 2 pdbx_linked_entity_instance_list:struct_asym:2 . . pdbx_linked_entity_link_list 1 pdbx_linked_entity_link_list:entity_poly_seq:1 . . pdbx_linked_entity_link_list 2 pdbx_linked_entity_link_list:entity_poly_seq:2 . . pdbx_linked_entity_link_list 3 pdbx_linked_entity_link_list:pdbx_linked_entity_list:3 . . pdbx_linked_entity_link_list 4 pdbx_linked_entity_link_list:pdbx_linked_entity_list:4 . . pdbx_linked_entity_list 1 pdbx_linked_entity_list:entity:1 . . pdbx_linked_entity_list 2 pdbx_linked_entity_list:pdbx_linked_entity:2 . . pdbx_point_symmetry_depositor_info 1 pdbx_point_symmetry_depositor_info:entry:1 . . pdbx_reference_linked_entity_comp_link 1 pdbx_reference_linked_entity_comp_link:pdbx_reference_linked_entity_comp_list:1 . . pdbx_reference_linked_entity_comp_link 2 pdbx_reference_linked_entity_comp_link:pdbx_reference_linked_entity_comp_list:2 . . pdbx_reference_linked_entity_comp_list 1 pdbx_reference_linked_entity_comp_list:pdbx_reference_linked_entity:1 . . pdbx_reference_linked_entity_link 1 pdbx_reference_linked_entity_link:pdbx_reference_linked_entity_comp_list:1 . . pdbx_solvent_atom_site_mapping 1 pdbx_solvent_atom_site_mapping:atom_site:1 . . pdbx_entity_branch_descriptor 1 pdbx_entity_branch_descriptor:entity:1 . . pdbx_helical_symmetry_depositor_info 1 pdbx_helical_symmetry_depositor_info:entry:1 . . struct_ref_seq 3 struct_ref_seq:pdbx_poly_seq_scheme:3 . . struct_ref_seq 4 struct_ref_seq:pdbx_poly_seq_scheme:4 . . struct_ref_seq 5 struct_ref_seq:struct_ref:5 . . # loop_ _pdbx_item_linked_group_list.child_category_id _pdbx_item_linked_group_list.link_group_id _pdbx_item_linked_group_list.child_name _pdbx_item_linked_group_list.parent_name _pdbx_item_linked_group_list.parent_category_id pdbx_sifts_unp_segments 1 "_pdbx_sifts_unp_segments.asym_id" "_struct_asym.id" struct_asym pdbx_sifts_unp_segments 2 "_pdbx_sifts_unp_segments.seq_id_start" "_entity_poly_seq.num" entity_poly_seq pdbx_sifts_unp_segments 3 "_pdbx_sifts_unp_segments.seq_id_end" "_entity_poly_seq.num" entity_poly_seq pdbx_sifts_unp_segments 4 "_pdbx_sifts_unp_segments.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq pdbx_sifts_xref_db 1 "_pdbx_sifts_xref_db.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq pdbx_sifts_xref_db 2 "_pdbx_sifts_xref_db.asym_id" "_struct_asym.id" struct_asym pdbx_sifts_xref_db_segments 1 "_pdbx_sifts_xref_db_segments.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq pdbx_sifts_xref_db_segments 2 "_pdbx_sifts_xref_db_segments.seq_id_start" "_entity_poly_seq.num" entity_poly_seq pdbx_sifts_xref_db_segments 3 "_pdbx_sifts_xref_db_segments.seq_id_end" "_entity_poly_seq.num" entity_poly_seq pdbx_sifts_xref_db_segments 4 "_pdbx_sifts_xref_db_segments.asym_id" "_struct_asym.id" struct_asym em_3d_fitting_list 2 "_em_3d_fitting_list.initial_refinement_model_id" "_pdbx_initial_refinement_model.id" pdbx_initial_refinement_model atom_site 2 "_atom_site.footnote_id" "_atom_sites_footnote.id" atom_sites_footnote atom_site 3 "_atom_site.type_symbol" "_atom_type.symbol" atom_type atom_site 4 "_atom_site.label_comp_id" "_chem_comp.id" chem_comp atom_site 6 "_atom_site.chemical_conn_number" "_chemical_conn_atom.number" chemical_conn_atom atom_site 7 "_atom_site.label_entity_id" "_entity.id" entity atom_site 8 "_atom_site.label_comp_id" "_entity_poly_seq.mon_id" entity_poly_seq atom_site 8 "_atom_site.label_entity_id" "_entity_poly_seq.entity_id" entity_poly_seq atom_site 8 "_atom_site.label_seq_id" "_entity_poly_seq.num" entity_poly_seq atom_site 9 "_atom_site.auth_asym_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme atom_site 9 "_atom_site.auth_comp_id" "_pdbx_poly_seq_scheme.pdb_mon_id" pdbx_poly_seq_scheme atom_site 9 "_atom_site.auth_seq_id" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme atom_site 9 "_atom_site.label_asym_id" "_pdbx_poly_seq_scheme.asym_id" pdbx_poly_seq_scheme atom_site 9 "_atom_site.label_comp_id" "_pdbx_poly_seq_scheme.mon_id" pdbx_poly_seq_scheme atom_site 9 "_atom_site.label_entity_id" "_pdbx_poly_seq_scheme.entity_id" pdbx_poly_seq_scheme atom_site 9 "_atom_site.label_seq_id" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme atom_site 9 "_atom_site.pdbx_PDB_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme atom_site 10 "_atom_site.pdbx_tls_group_id" "_pdbx_refine_tls.id" pdbx_refine_tls atom_site 11 "_atom_site.label_asym_id" "_struct_asym.id" struct_asym atom_site 11 "_atom_site.label_entity_id" "_struct_asym.entity_id" struct_asym atom_site 12 "_atom_site.pdbx_ncs_dom_id" "_struct_ncs_dom.id" struct_ncs_dom atom_site_anisotrop 1 "_atom_site_anisotrop.id" "_atom_site.id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_seq_id" "_atom_site.auth_seq_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_alt_id" "_atom_site.pdbx_auth_alt_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_asym_id" "_atom_site.auth_asym_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_atom_id" "_atom_site.auth_atom_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_auth_comp_id" "_atom_site.auth_comp_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_seq_id" "_atom_site.label_seq_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_alt_id" "_atom_site.label_alt_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_asym_id" "_atom_site.label_asym_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_atom_id" "_atom_site.label_atom_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_label_comp_id" "_atom_site.label_comp_id" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site atom_site_anisotrop 1 "_atom_site_anisotrop.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site atom_site_anisotrop 2 "_atom_site_anisotrop.type_symbol" "_atom_type.symbol" atom_type atom_sites 1 "_atom_sites.entry_id" "_entry.id" entry atom_sites_alt 1 "_atom_sites_alt.id" "_atom_site.label_alt_id" atom_site atom_sites_alt_gen 1 "_atom_sites_alt_gen.alt_id" "_atom_sites_alt.id" atom_sites_alt atom_sites_alt_gen 2 "_atom_sites_alt_gen.ens_id" "_atom_sites_alt_ens.id" atom_sites_alt_ens cell 1 "_cell.entry_id" "_entry.id" entry cell_measurement 1 "_cell_measurement.entry_id" "_entry.id" entry chem_comp_angle 1 "_chem_comp_angle.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom chem_comp_angle 1 "_chem_comp_angle.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_angle 2 "_chem_comp_angle.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_angle 3 "_chem_comp_angle.atom_id_3" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_atom 2 "_chem_comp_atom.comp_id" "_chem_comp.id" chem_comp chem_comp_bond 1 "_chem_comp_bond.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom chem_comp_bond 1 "_chem_comp_bond.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_bond 2 "_chem_comp_bond.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom chem_comp_bond 2 "_chem_comp_bond.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_bond 3 "_chem_comp_bond.comp_id" "_chem_comp.id" chem_comp chem_comp_chir 1 "_chem_comp_chir.comp_id" "_chem_comp.id" chem_comp chem_comp_chir 2 "_chem_comp_chir.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_chir_atom 1 "_chem_comp_chir_atom.comp_id" "_chem_comp.id" chem_comp chem_comp_chir_atom 2 "_chem_comp_chir_atom.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_chir_atom 3 "_chem_comp_chir_atom.chir_id" "_chem_comp_chir.id" chem_comp_chir chem_comp_link 1 "_chem_comp_link.type_comp_1" "_chem_comp.type" chem_comp chem_comp_link 2 "_chem_comp_link.type_comp_2" "_chem_comp.type" chem_comp chem_comp_link 3 "_chem_comp_link.link_id" "_chem_link.id" chem_link chem_comp_plane 1 "_chem_comp_plane.comp_id" "_chem_comp.id" chem_comp chem_comp_plane_atom 1 "_chem_comp_plane_atom.comp_id" "_chem_comp.id" chem_comp chem_comp_plane_atom 2 "_chem_comp_plane_atom.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_plane_atom 3 "_chem_comp_plane_atom.plane_id" "_chem_comp_plane.id" chem_comp_plane chem_comp_tor 1 "_chem_comp_tor.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom chem_comp_tor 1 "_chem_comp_tor.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_tor 2 "_chem_comp_tor.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_tor 3 "_chem_comp_tor.atom_id_3" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_tor 4 "_chem_comp_tor.atom_id_4" "_chem_comp_atom.atom_id" chem_comp_atom chem_comp_tor_value 1 "_chem_comp_tor_value.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom chem_comp_tor_value 2 "_chem_comp_tor_value.tor_id" "_chem_comp_tor.id" chem_comp_tor chem_link_angle 1 "_chem_link_angle.link_id" "_chem_link.id" chem_link chem_link_bond 1 "_chem_link_bond.link_id" "_chem_link.id" chem_link chem_link_chir 1 "_chem_link_chir.link_id" "_chem_link.id" chem_link chem_link_chir_atom 1 "_chem_link_chir_atom.chir_id" "_chem_link_chir.id" chem_link_chir chem_link_plane 1 "_chem_link_plane.link_id" "_chem_link.id" chem_link chem_link_plane_atom 1 "_chem_link_plane_atom.plane_id" "_chem_link_plane.id" chem_link_plane chem_link_tor 1 "_chem_link_tor.link_id" "_chem_link.id" chem_link chem_link_tor_value 1 "_chem_link_tor_value.tor_id" "_chem_link_tor.id" chem_link_tor chemical 1 "_chemical.entry_id" "_entry.id" entry chemical_conn_atom 1 "_chemical_conn_atom.type_symbol" "_atom_type.symbol" atom_type chemical_conn_bond 1 "_chemical_conn_bond.atom_1" "_chemical_conn_atom.number" chemical_conn_atom chemical_conn_bond 2 "_chemical_conn_bond.atom_2" "_chemical_conn_atom.number" chemical_conn_atom chemical_formula 1 "_chemical_formula.entry_id" "_entry.id" entry citation_author 1 "_citation_author.citation_id" "_citation.id" citation citation_editor 1 "_citation_editor.citation_id" "_citation.id" citation computing 1 "_computing.entry_id" "_entry.id" entry database 1 "_database.entry_id" "_entry.id" entry database_PDB_matrix 1 "_database_PDB_matrix.entry_id" "_entry.id" entry database_PDB_rev_record 1 "_database_PDB_rev_record.rev_num" "_database_PDB_rev.num" database_PDB_rev diffrn 1 "_diffrn.crystal_id" "_exptl_crystal.id" exptl_crystal diffrn_detector 1 "_diffrn_detector.diffrn_id" "_diffrn.id" diffrn diffrn_measurement 1 "_diffrn_measurement.diffrn_id" "_diffrn.id" diffrn diffrn_orient_matrix 1 "_diffrn_orient_matrix.diffrn_id" "_diffrn.id" diffrn diffrn_orient_refln 1 "_diffrn_orient_refln.diffrn_id" "_diffrn.id" diffrn diffrn_radiation 1 "_diffrn_radiation.diffrn_id" "_diffrn.id" diffrn diffrn_radiation 2 "_diffrn_radiation.wavelength_id" "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength diffrn_refln 1 "_diffrn_refln.diffrn_id" "_diffrn.id" diffrn diffrn_refln 2 "_diffrn_refln.attenuator_code" "_diffrn_attenuator.code" diffrn_attenuator diffrn_refln 3 "_diffrn_refln.wavelength_id" "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength diffrn_refln 4 "_diffrn_refln.scale_group_code" "_diffrn_scale_group.code" diffrn_scale_group diffrn_refln 5 "_diffrn_refln.standard_code" "_diffrn_standard_refln.code" diffrn_standard_refln diffrn_reflns 1 "_diffrn_reflns.diffrn_id" "_diffrn.id" diffrn diffrn_source 1 "_diffrn_source.diffrn_id" "_diffrn.id" diffrn diffrn_standard_refln 1 "_diffrn_standard_refln.diffrn_id" "_diffrn.id" diffrn diffrn_standards 1 "_diffrn_standards.diffrn_id" "_diffrn.id" diffrn em_2d_crystal_entity 1 "_em_2d_crystal_entity.image_processing_id" "_em_image_processing.id" em_image_processing em_2d_projection_selection 1 "_em_2d_projection_selection.entry_id" "_entry.id" entry em_3d_crystal_entity 1 "_em_3d_crystal_entity.image_processing_id" "_em_image_processing.id" em_image_processing em_3d_fitting 1 "_em_3d_fitting.entry_id" "_entry.id" entry em_3d_fitting_list 1 "_em_3d_fitting_list.3d_fitting_id" "_em_3d_fitting.id" em_3d_fitting em_3d_reconstruction 1 "_em_3d_reconstruction.citation_id" "_citation.id" citation em_3d_reconstruction 2 "_em_3d_reconstruction.entry_id" "_entry.id" entry em_3d_reconstruction 3 "_em_3d_reconstruction.image_processing_id" "_em_image_processing.id" em_image_processing em_admin 1 "_em_admin.entry_id" "_entry.id" entry em_assembly 1 "_em_assembly.entry_id" "_entry.id" entry em_buffer 1 "_em_buffer.specimen_id" "_em_specimen.id" em_specimen em_buffer_component 1 "_em_buffer_component.buffer_id" "_em_buffer.id" em_buffer em_crystal_formation 1 "_em_crystal_formation.specimen_id" "_em_specimen.id" em_specimen em_ctf_correction 1 "_em_ctf_correction.em_image_processing_id" "_em_image_processing.id" em_image_processing em_depositor_info 1 "_em_depositor_info.entry_id" "_entry.id" entry em_detector 1 "_em_detector.entry_id" "_entry.id" entry em_diffraction_stats 1 "_em_diffraction_stats.image_processing_id" "_em_image_processing.id" em_image_processing em_embedding 1 "_em_embedding.specimen_id" "_em_specimen.id" em_specimen em_entity_assembly_molwt 1 "_em_entity_assembly_molwt.entity_assembly_id" "_em_entity_assembly.id" em_entity_assembly em_entity_assembly_naturalsource 1 "_em_entity_assembly_naturalsource.entity_assembly_id" "_em_entity_assembly.id" em_entity_assembly em_entity_assembly_recombinant 1 "_em_entity_assembly_recombinant.entity_assembly_id" "_em_entity_assembly.id" em_entity_assembly em_entity_assembly_synthetic 1 "_em_entity_assembly_synthetic.entity_assembly_id" "_em_entity_assembly.id" em_entity_assembly em_euler_angle_assignment 1 "_em_euler_angle_assignment.image_processing_id" "_em_image_processing.id" em_image_processing em_experiment 1 "_em_experiment.entry_id" "_entry.id" entry em_fiducial_markers 1 "_em_fiducial_markers.em_tomography_specimen_id" "_em_tomography_specimen.id" em_tomography_specimen em_figure_depositor_info 1 "_em_figure_depositor_info.experiment_id" "_em_experiment.id" em_experiment em_final_classification 1 "_em_final_classification.image_processing_id" "_em_image_processing.id" em_image_processing em_focused_ion_beam 1 "_em_focused_ion_beam.em_tomography_specimen_id" "_em_tomography_specimen.id" em_tomography_specimen em_grid_pretreatment 1 "_em_grid_pretreatment.sample_support_id" "_em_sample_support.id" em_sample_support em_helical_entity 1 "_em_helical_entity.image_processing_id" "_em_image_processing.id" em_image_processing em_high_pressure_freezing 1 "_em_high_pressure_freezing.em_tomography_specimen_id" "_em_tomography_specimen.id" em_tomography_specimen em_image_processing 1 "_em_image_processing.image_recording_id" "_em_image_recording.id" em_image_recording em_image_recording 1 "_em_image_recording.imaging_id" "_em_imaging.id" em_imaging em_image_scans 1 "_em_image_scans.citation_id" "_citation.id" citation em_image_scans 2 "_em_image_scans.entry_id" "_entry.id" entry em_image_scans 3 "_em_image_scans.image_recording_id" "_em_image_recording.id" em_image_recording em_imaging 1 "_em_imaging.citation_id" "_citation.id" citation em_imaging 2 "_em_imaging.entry_id" "_entry.id" entry em_imaging 3 "_em_imaging.specimen_id" "_em_specimen.id" em_specimen em_imaging_optics 1 "_em_imaging_optics.imaging_id" "_em_imaging.id" em_imaging em_layer_lines 1 "_em_layer_lines.experiment_id" "_em_experiment.id" em_experiment em_layer_lines_depositor_info 1 "_em_layer_lines_depositor_info.experiment_id" "_em_experiment.id" em_experiment em_map 1 "_em_map.entry_id" "_entry.id" entry em_map_depositor_info 1 "_em_map_depositor_info.entry_id" "_entry.id" entry em_map_depositor_info 2 "_em_map_depositor_info.experiment_id" "_em_experiment.id" em_experiment em_particle_selection 1 "_em_particle_selection.image_processing_id" "_em_image_processing.id" em_image_processing em_sample_preparation 1 "_em_sample_preparation.entry_id" "_entry.id" entry em_sample_support 1 "_em_sample_support.citation_id" "_citation.id" citation em_sample_support 2 "_em_sample_support.specimen_id" "_em_specimen.id" em_specimen em_shadowing 1 "_em_shadowing.specimen_id" "_em_specimen.id" em_specimen em_single_particle_entity 1 "_em_single_particle_entity.image_processing_id" "_em_3d_reconstruction.id" em_3d_reconstruction em_software 1 "_em_software.fitting_id" "_em_3d_fitting.id" em_3d_fitting em_software 2 "_em_software.image_processing_id" "_em_image_processing.id" em_image_processing em_software 3 "_em_software.imaging_id" "_em_imaging.id" em_imaging em_specimen 1 "_em_specimen.experiment_id" "_em_experiment.id" em_experiment em_staining 1 "_em_staining.specimen_id" "_em_specimen.id" em_specimen em_start_model 1 "_em_start_model.image_processing_id" "_em_image_processing.id" em_image_processing em_structure_factors 1 "_em_structure_factors.experiment_id" "_em_experiment.id" em_experiment em_structure_factors_depositor_info 1 "_em_structure_factors_depositor_info.experiment_id" "_em_experiment.id" em_experiment em_support_film 1 "_em_support_film.sample_support_id" "_em_sample_support.id" em_sample_support em_tomography_specimen 1 "_em_tomography_specimen.specimen_id" "_em_specimen.id" em_specimen em_ultramicrotomy 1 "_em_ultramicrotomy.em_tomography_specimen_id" "_em_tomography_specimen.id" em_tomography_specimen em_virus_entity 1 "_em_virus_entity.entity_assembly_id" "_em_entity_assembly.id" em_entity_assembly em_virus_natural_host 1 "_em_virus_natural_host.entity_assembly_id" "_em_entity_assembly.id" em_entity_assembly em_virus_shell 1 "_em_virus_shell.entity_assembly_id" "_em_entity_assembly.id" em_entity_assembly em_virus_synthetic 1 "_em_virus_synthetic.entity_assembly_id" "_em_entity_assembly.id" em_entity_assembly em_vitrification 1 "_em_vitrification.citation_id" "_citation.id" citation em_vitrification 2 "_em_vitrification.entry_id" "_entry.id" entry em_vitrification 3 "_em_vitrification.specimen_id" "_em_specimen.id" em_specimen em_volume_selection 1 "_em_volume_selection.image_processing_id" "_em_image_processing.id" em_image_processing entity 1 "_entity.pdbx_parent_entity_id" "_entity.id" entity entity_keywords 1 "_entity_keywords.entity_id" "_entity.id" entity entity_link 1 "_entity_link.link_id" "_chem_link.id" chem_link entity_link 2 "_entity_link.entity_id_1" "_entity.id" entity entity_link 3 "_entity_link.entity_id_2" "_entity.id" entity entity_link 4 "_entity_link.entity_seq_num_1" "_entity_poly_seq.num" entity_poly_seq entity_link 5 "_entity_link.entity_seq_num_2" "_entity_poly_seq.num" entity_poly_seq entity_name_com 1 "_entity_name_com.entity_id" "_entity.id" entity entity_name_sys 1 "_entity_name_sys.entity_id" "_entity.id" entity entity_poly 1 "_entity_poly.entity_id" "_entity.id" entity entity_poly_seq 1 "_entity_poly_seq.mon_id" "_chem_comp.id" chem_comp entity_poly_seq 2 "_entity_poly_seq.entity_id" "_entity_poly.entity_id" entity_poly entity_src_gen 1 "_entity_src_gen.entity_id" "_entity.id" entity entity_src_gen 2 "_entity_src_gen.start_construct_id" "_pdbx_construct.id" pdbx_construct entity_src_nat 1 "_entity_src_nat.entity_id" "_entity.id" entity entry_link 1 "_entry_link.entry_id" "_entry.id" entry exptl 1 "_exptl.entry_id" "_entry.id" entry exptl_crystal_face 1 "_exptl_crystal_face.crystal_id" "_exptl_crystal.id" exptl_crystal exptl_crystal_grow 1 "_exptl_crystal_grow.crystal_id" "_exptl_crystal.id" exptl_crystal exptl_crystal_grow_comp 1 "_exptl_crystal_grow_comp.crystal_id" "_exptl_crystal.id" exptl_crystal geom 1 "_geom.entry_id" "_entry.id" entry geom_angle 1 "_geom_angle.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" atom_site geom_angle 1 "_geom_angle.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" atom_site geom_angle 1 "_geom_angle.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" atom_site geom_angle 1 "_geom_angle.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" atom_site geom_angle 1 "_geom_angle.atom_site_id_1" "_atom_site.id" atom_site geom_angle 1 "_geom_angle.atom_site_label_alt_id_1" "_atom_site.label_alt_id" atom_site geom_angle 1 "_geom_angle.atom_site_label_comp_id_1" "_atom_site.label_comp_id" atom_site geom_angle 1 "_geom_angle.atom_site_label_atom_id_1" "_atom_site.label_atom_id" atom_site geom_angle 1 "_geom_angle.atom_site_label_seq_id_1" "_atom_site.label_seq_id" atom_site geom_angle 1 "_geom_angle.atom_site_label_asym_id_1" "_atom_site.label_asym_id" atom_site geom_angle 1 "_geom_angle.pdbx_atom_site_PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site geom_angle 1 "_geom_angle.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site geom_angle 2 "_geom_angle.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site geom_angle 2 "_geom_angle.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" atom_site geom_angle 2 "_geom_angle.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" atom_site geom_angle 2 "_geom_angle.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site geom_angle 2 "_geom_angle.atom_site_id_2" "_atom_site.id" atom_site geom_angle 2 "_geom_angle.atom_site_label_alt_id_2" "_atom_site.label_alt_id" atom_site geom_angle 2 "_geom_angle.atom_site_label_comp_id_2" "_atom_site.label_comp_id" atom_site geom_angle 2 "_geom_angle.atom_site_label_atom_id_2" "_atom_site.label_atom_id" atom_site geom_angle 2 "_geom_angle.atom_site_label_seq_id_2" "_atom_site.label_seq_id" atom_site geom_angle 2 "_geom_angle.atom_site_label_asym_id_2" "_atom_site.label_asym_id" atom_site geom_angle 2 "_geom_angle.pdbx_atom_site_PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site geom_angle 3 "_geom_angle.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id" atom_site geom_angle 3 "_geom_angle.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id" atom_site geom_angle 3 "_geom_angle.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id" atom_site geom_angle 3 "_geom_angle.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id" atom_site geom_angle 3 "_geom_angle.atom_site_id_3" "_atom_site.id" atom_site geom_angle 3 "_geom_angle.atom_site_label_alt_id_3" "_atom_site.label_alt_id" atom_site geom_angle 3 "_geom_angle.atom_site_label_comp_id_3" "_atom_site.label_comp_id" atom_site geom_angle 3 "_geom_angle.atom_site_label_atom_id_3" "_atom_site.label_atom_id" atom_site geom_angle 3 "_geom_angle.atom_site_label_seq_id_3" "_atom_site.label_seq_id" atom_site geom_angle 3 "_geom_angle.atom_site_label_asym_id_3" "_atom_site.label_asym_id" atom_site geom_angle 3 "_geom_angle.pdbx_atom_site_PDB_ins_code_3" "_atom_site.pdbx_PDB_ins_code" atom_site geom_bond 1 "_geom_bond.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" atom_site geom_bond 1 "_geom_bond.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" atom_site geom_bond 1 "_geom_bond.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" atom_site geom_bond 1 "_geom_bond.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" atom_site geom_bond 1 "_geom_bond.atom_site_id_1" "_atom_site.id" atom_site geom_bond 1 "_geom_bond.atom_site_label_alt_id_1" "_atom_site.label_alt_id" atom_site geom_bond 1 "_geom_bond.atom_site_label_comp_id_1" "_atom_site.label_comp_id" atom_site geom_bond 1 "_geom_bond.atom_site_label_atom_id_1" "_atom_site.label_atom_id" atom_site geom_bond 1 "_geom_bond.atom_site_label_seq_id_1" "_atom_site.label_seq_id" atom_site geom_bond 1 "_geom_bond.atom_site_label_asym_id_1" "_atom_site.label_asym_id" atom_site geom_bond 1 "_geom_bond.pdbx_atom_site_PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site geom_bond 1 "_geom_bond.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site geom_bond 2 "_geom_bond.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site geom_bond 2 "_geom_bond.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" atom_site geom_bond 2 "_geom_bond.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" atom_site geom_bond 2 "_geom_bond.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site geom_bond 2 "_geom_bond.atom_site_id_2" "_atom_site.id" atom_site geom_bond 2 "_geom_bond.atom_site_label_alt_id_2" "_atom_site.label_alt_id" atom_site geom_bond 2 "_geom_bond.atom_site_label_comp_id_2" "_atom_site.label_comp_id" atom_site geom_bond 2 "_geom_bond.atom_site_label_atom_id_2" "_atom_site.label_atom_id" atom_site geom_bond 2 "_geom_bond.atom_site_label_seq_id_2" "_atom_site.label_seq_id" atom_site geom_bond 2 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geom_contact 2 "_geom_contact.atom_site_label_seq_id_2" "_atom_site.label_seq_id" atom_site geom_contact 2 "_geom_contact.atom_site_label_asym_id_2" "_atom_site.label_asym_id" atom_site geom_contact 2 "_geom_contact.pdbx_atom_site_PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site geom_hbond 1 "_geom_hbond.atom_site_auth_asym_id_A" "_atom_site.auth_asym_id" atom_site geom_hbond 1 "_geom_hbond.atom_site_auth_atom_id_A" "_atom_site.auth_atom_id" atom_site geom_hbond 1 "_geom_hbond.atom_site_auth_comp_id_A" "_atom_site.auth_comp_id" atom_site geom_hbond 1 "_geom_hbond.atom_site_auth_seq_id_A" "_atom_site.auth_seq_id" atom_site geom_hbond 1 "_geom_hbond.atom_site_id_A" "_atom_site.id" atom_site geom_hbond 1 "_geom_hbond.atom_site_label_alt_id_A" "_atom_site.label_alt_id" atom_site geom_hbond 1 "_geom_hbond.atom_site_label_comp_id_A" "_atom_site.label_comp_id" atom_site geom_hbond 1 "_geom_hbond.atom_site_label_atom_id_A" "_atom_site.label_atom_id" atom_site geom_hbond 1 "_geom_hbond.atom_site_label_seq_id_A" "_atom_site.label_seq_id" atom_site geom_hbond 1 "_geom_hbond.atom_site_label_asym_id_A" "_atom_site.label_asym_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_auth_asym_id_D" "_atom_site.auth_asym_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_auth_atom_id_D" "_atom_site.auth_atom_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_auth_comp_id_D" "_atom_site.auth_comp_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_auth_seq_id_D" "_atom_site.auth_seq_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_id_D" "_atom_site.id" atom_site geom_hbond 2 "_geom_hbond.atom_site_label_alt_id_D" "_atom_site.label_alt_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_label_comp_id_D" "_atom_site.label_comp_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_label_atom_id_D" "_atom_site.label_atom_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_label_seq_id_D" "_atom_site.label_seq_id" atom_site geom_hbond 2 "_geom_hbond.atom_site_label_asym_id_D" "_atom_site.label_asym_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_auth_asym_id_H" "_atom_site.auth_asym_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_auth_atom_id_H" "_atom_site.auth_atom_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_auth_comp_id_H" "_atom_site.auth_comp_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_auth_seq_id_H" "_atom_site.auth_seq_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_id_H" "_atom_site.id" atom_site geom_hbond 3 "_geom_hbond.atom_site_label_alt_id_H" "_atom_site.label_alt_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_label_comp_id_H" "_atom_site.label_comp_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_label_atom_id_H" "_atom_site.label_atom_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_label_seq_id_H" "_atom_site.label_seq_id" atom_site geom_hbond 3 "_geom_hbond.atom_site_label_asym_id_H" "_atom_site.label_asym_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_id_1" "_atom_site.id" atom_site geom_torsion 1 "_geom_torsion.atom_site_label_alt_id_1" "_atom_site.label_alt_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_label_comp_id_1" "_atom_site.label_comp_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_label_atom_id_1" "_atom_site.label_atom_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_label_seq_id_1" "_atom_site.label_seq_id" atom_site geom_torsion 1 "_geom_torsion.atom_site_label_asym_id_1" "_atom_site.label_asym_id" atom_site geom_torsion 1 "_geom_torsion.pdbx_atom_site_PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site geom_torsion 1 "_geom_torsion.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site geom_torsion 2 "_geom_torsion.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site geom_torsion 2 "_geom_torsion.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" atom_site geom_torsion 2 "_geom_torsion.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" atom_site geom_torsion 2 "_geom_torsion.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site geom_torsion 2 "_geom_torsion.atom_site_id_2" "_atom_site.id" atom_site geom_torsion 2 "_geom_torsion.atom_site_label_alt_id_2" "_atom_site.label_alt_id" atom_site geom_torsion 2 "_geom_torsion.atom_site_label_comp_id_2" "_atom_site.label_comp_id" atom_site geom_torsion 2 "_geom_torsion.atom_site_label_atom_id_2" "_atom_site.label_atom_id" atom_site geom_torsion 2 "_geom_torsion.atom_site_label_seq_id_2" "_atom_site.label_seq_id" atom_site geom_torsion 2 "_geom_torsion.atom_site_label_asym_id_2" "_atom_site.label_asym_id" atom_site geom_torsion 2 "_geom_torsion.pdbx_atom_site_PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site geom_torsion 3 "_geom_torsion.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id" atom_site geom_torsion 3 "_geom_torsion.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id" atom_site geom_torsion 3 "_geom_torsion.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id" atom_site geom_torsion 3 "_geom_torsion.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id" atom_site geom_torsion 3 "_geom_torsion.atom_site_id_3" "_atom_site.id" atom_site geom_torsion 3 "_geom_torsion.atom_site_label_alt_id_3" "_atom_site.label_alt_id" atom_site geom_torsion 3 "_geom_torsion.atom_site_label_comp_id_3" "_atom_site.label_comp_id" atom_site geom_torsion 3 "_geom_torsion.atom_site_label_atom_id_3" "_atom_site.label_atom_id" atom_site geom_torsion 3 "_geom_torsion.atom_site_label_seq_id_3" "_atom_site.label_seq_id" atom_site geom_torsion 3 "_geom_torsion.atom_site_label_asym_id_3" "_atom_site.label_asym_id" atom_site geom_torsion 3 "_geom_torsion.pdbx_atom_site_PDB_ins_code_3" "_atom_site.pdbx_PDB_ins_code" atom_site geom_torsion 4 "_geom_torsion.atom_site_auth_asym_id_4" "_atom_site.auth_asym_id" atom_site geom_torsion 4 "_geom_torsion.atom_site_auth_atom_id_4" "_atom_site.auth_atom_id" atom_site geom_torsion 4 "_geom_torsion.atom_site_auth_comp_id_4" "_atom_site.auth_comp_id" atom_site geom_torsion 4 "_geom_torsion.atom_site_auth_seq_id_4" "_atom_site.auth_seq_id" atom_site geom_torsion 4 "_geom_torsion.atom_site_id_4" "_atom_site.id" atom_site geom_torsion 4 "_geom_torsion.atom_site_label_alt_id_4" "_atom_site.label_alt_id" atom_site geom_torsion 4 "_geom_torsion.atom_site_label_comp_id_4" "_atom_site.label_comp_id" atom_site geom_torsion 4 "_geom_torsion.atom_site_label_atom_id_4" "_atom_site.label_atom_id" atom_site geom_torsion 4 "_geom_torsion.atom_site_label_seq_id_4" "_atom_site.label_seq_id" atom_site geom_torsion 4 "_geom_torsion.atom_site_label_asym_id_4" "_atom_site.label_asym_id" atom_site geom_torsion 4 "_geom_torsion.pdbx_atom_site_PDB_ins_code_4" "_atom_site.pdbx_PDB_ins_code" atom_site journal 1 "_journal.entry_id" "_entry.id" entry ndb_struct_conf_na 1 "_ndb_struct_conf_na.entry_id" "_entry.id" entry ndb_struct_feature_na 1 "_ndb_struct_feature_na.entry_id" "_entry.id" entry ndb_struct_na_base_pair 1 "_ndb_struct_na_base_pair.model_number" "_atom_site.pdbx_PDB_model_num" atom_site ndb_struct_na_base_pair 1 "_ndb_struct_na_base_pair.i_label_asym_id" "_atom_site.label_asym_id" atom_site ndb_struct_na_base_pair 1 "_ndb_struct_na_base_pair.i_label_comp_id" "_atom_site.label_comp_id" atom_site ndb_struct_na_base_pair 1 "_ndb_struct_na_base_pair.i_label_seq_id" "_atom_site.label_seq_id" atom_site ndb_struct_na_base_pair 1 "_ndb_struct_na_base_pair.i_auth_asym_id" "_atom_site.auth_asym_id" atom_site ndb_struct_na_base_pair 1 "_ndb_struct_na_base_pair.i_auth_seq_id" "_atom_site.auth_seq_id" atom_site ndb_struct_na_base_pair 2 "_ndb_struct_na_base_pair.j_label_asym_id" "_atom_site.label_asym_id" atom_site ndb_struct_na_base_pair 2 "_ndb_struct_na_base_pair.j_label_comp_id" "_atom_site.label_comp_id" atom_site ndb_struct_na_base_pair 2 "_ndb_struct_na_base_pair.j_label_seq_id" "_atom_site.label_seq_id" atom_site ndb_struct_na_base_pair 2 "_ndb_struct_na_base_pair.j_auth_asym_id" "_atom_site.auth_asym_id" atom_site ndb_struct_na_base_pair 2 "_ndb_struct_na_base_pair.j_auth_seq_id" "_atom_site.auth_seq_id" atom_site ndb_struct_na_base_pair_step 1 "_ndb_struct_na_base_pair_step.model_number" "_atom_site.pdbx_PDB_model_num" atom_site ndb_struct_na_base_pair_step 1 "_ndb_struct_na_base_pair_step.i_label_asym_id_1" "_atom_site.label_asym_id" atom_site ndb_struct_na_base_pair_step 1 "_ndb_struct_na_base_pair_step.i_label_comp_id_1" "_atom_site.label_comp_id" atom_site ndb_struct_na_base_pair_step 1 "_ndb_struct_na_base_pair_step.i_label_seq_id_1" "_atom_site.label_seq_id" atom_site ndb_struct_na_base_pair_step 1 "_ndb_struct_na_base_pair_step.i_auth_asym_id_1" "_atom_site.auth_asym_id" atom_site ndb_struct_na_base_pair_step 1 "_ndb_struct_na_base_pair_step.i_auth_seq_id_1" "_atom_site.auth_seq_id" atom_site ndb_struct_na_base_pair_step 2 "_ndb_struct_na_base_pair_step.j_label_asym_id_1" "_atom_site.label_asym_id" atom_site ndb_struct_na_base_pair_step 2 "_ndb_struct_na_base_pair_step.j_label_comp_id_1" "_atom_site.label_comp_id" atom_site ndb_struct_na_base_pair_step 2 "_ndb_struct_na_base_pair_step.j_label_seq_id_1" "_atom_site.label_seq_id" atom_site ndb_struct_na_base_pair_step 2 "_ndb_struct_na_base_pair_step.j_auth_asym_id_1" "_atom_site.auth_asym_id" atom_site ndb_struct_na_base_pair_step 2 "_ndb_struct_na_base_pair_step.j_auth_seq_id_1" "_atom_site.auth_seq_id" atom_site ndb_struct_na_base_pair_step 3 "_ndb_struct_na_base_pair_step.i_label_asym_id_2" "_atom_site.label_asym_id" atom_site ndb_struct_na_base_pair_step 3 "_ndb_struct_na_base_pair_step.i_label_comp_id_2" "_atom_site.label_comp_id" atom_site ndb_struct_na_base_pair_step 3 "_ndb_struct_na_base_pair_step.i_label_seq_id_2" "_atom_site.label_seq_id" atom_site ndb_struct_na_base_pair_step 3 "_ndb_struct_na_base_pair_step.i_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site ndb_struct_na_base_pair_step 3 "_ndb_struct_na_base_pair_step.i_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site ndb_struct_na_base_pair_step 4 "_ndb_struct_na_base_pair_step.j_label_asym_id_2" "_atom_site.label_asym_id" atom_site ndb_struct_na_base_pair_step 4 "_ndb_struct_na_base_pair_step.j_label_comp_id_2" "_atom_site.label_comp_id" atom_site ndb_struct_na_base_pair_step 4 "_ndb_struct_na_base_pair_step.j_label_seq_id_2" "_atom_site.label_seq_id" atom_site ndb_struct_na_base_pair_step 4 "_ndb_struct_na_base_pair_step.j_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site ndb_struct_na_base_pair_step 4 "_ndb_struct_na_base_pair_step.j_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.id" "_atom_site.id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.type_symbol" "_atom_site.type_symbol" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_atom_site_aniso_tls 1 "_pdbx_atom_site_aniso_tls.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_atom_site_aniso_tls 2 "_pdbx_atom_site_aniso_tls.label_alt_id" "_atom_sites_alt.id" atom_sites_alt pdbx_atom_site_aniso_tls 3 "_pdbx_atom_site_aniso_tls.tls_group_id" "_pdbx_refine_tls.id" pdbx_refine_tls pdbx_audit 1 "_pdbx_audit.current_version" "_audit.revision_id" audit pdbx_audit 2 "_pdbx_audit.entry_id" "_entry.id" entry pdbx_audit_revision_category 1 "_pdbx_audit_revision_category.data_content_type" "_pdbx_audit_revision_history.data_content_type" pdbx_audit_revision_history pdbx_audit_revision_category 1 "_pdbx_audit_revision_category.revision_ordinal" "_pdbx_audit_revision_history.ordinal" pdbx_audit_revision_history pdbx_audit_revision_details 1 "_pdbx_audit_revision_details.data_content_type" "_pdbx_audit_revision_history.data_content_type" pdbx_audit_revision_history pdbx_audit_revision_details 1 "_pdbx_audit_revision_details.revision_ordinal" "_pdbx_audit_revision_history.ordinal" pdbx_audit_revision_history pdbx_audit_revision_group 1 "_pdbx_audit_revision_group.data_content_type" "_pdbx_audit_revision_history.data_content_type" pdbx_audit_revision_history pdbx_audit_revision_group 1 "_pdbx_audit_revision_group.revision_ordinal" "_pdbx_audit_revision_history.ordinal" pdbx_audit_revision_history pdbx_audit_revision_item 1 "_pdbx_audit_revision_item.data_content_type" "_pdbx_audit_revision_history.data_content_type" pdbx_audit_revision_history pdbx_audit_revision_item 1 "_pdbx_audit_revision_item.revision_ordinal" "_pdbx_audit_revision_history.ordinal" pdbx_audit_revision_history pdbx_buffer_components 1 "_pdbx_buffer_components.buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_chem_comp_atom_edit 1 "_pdbx_chem_comp_atom_edit.comp_id" "_pdbx_chem_comp_import.comp_id" pdbx_chem_comp_import pdbx_chem_comp_audit 1 "_pdbx_chem_comp_audit.comp_id" "_chem_comp.id" chem_comp pdbx_chem_comp_bond_edit 1 "_pdbx_chem_comp_bond_edit.comp_id" "_pdbx_chem_comp_import.comp_id" pdbx_chem_comp_import pdbx_chem_comp_descriptor 1 "_pdbx_chem_comp_descriptor.comp_id" "_chem_comp.id" chem_comp pdbx_chem_comp_feature 1 "_pdbx_chem_comp_feature.comp_id" "_chem_comp.id" chem_comp pdbx_chem_comp_identifier 1 "_pdbx_chem_comp_identifier.comp_id" "_chem_comp.id" chem_comp pdbx_chem_comp_import 1 "_pdbx_chem_comp_import.comp_id" "_chem_comp.id" chem_comp pdbx_chem_comp_model_atom 1 "_pdbx_chem_comp_model_atom.model_id" "_pdbx_chem_comp_model.id" pdbx_chem_comp_model pdbx_chem_comp_model_audit 1 "_pdbx_chem_comp_model_audit.model_id" "_pdbx_chem_comp_model_atom.model_id" pdbx_chem_comp_model_atom pdbx_chem_comp_model_bond 1 "_pdbx_chem_comp_model_bond.atom_id_1" "_pdbx_chem_comp_model_atom.atom_id" pdbx_chem_comp_model_atom pdbx_chem_comp_model_bond 1 "_pdbx_chem_comp_model_bond.atom_id_2" "_pdbx_chem_comp_model_atom.atom_id" pdbx_chem_comp_model_atom pdbx_chem_comp_model_bond 1 "_pdbx_chem_comp_model_bond.model_id" "_pdbx_chem_comp_model_atom.model_id" pdbx_chem_comp_model_atom pdbx_chem_comp_model_descriptor 1 "_pdbx_chem_comp_model_descriptor.model_id" "_pdbx_chem_comp_model.id" pdbx_chem_comp_model pdbx_chem_comp_model_feature 1 "_pdbx_chem_comp_model_feature.model_id" "_pdbx_chem_comp_model.id" pdbx_chem_comp_model pdbx_chem_comp_model_reference 1 "_pdbx_chem_comp_model_reference.model_id" "_pdbx_chem_comp_model.id" pdbx_chem_comp_model pdbx_construct 1 "_pdbx_construct.entity_id" "_entity.id" entity pdbx_construct 2 "_pdbx_construct.entry_id" "_entry.id" entry pdbx_construct 3 "_pdbx_construct.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_construct_feature 1 "_pdbx_construct_feature.entry_id" "_entry.id" entry pdbx_construct_feature 2 "_pdbx_construct_feature.construct_id" "_pdbx_construct.id" pdbx_construct pdbx_coordinate_model 1 "_pdbx_coordinate_model.asym_id" "_struct_asym.id" struct_asym pdbx_database_doi 1 "_pdbx_database_doi.db_name" "_database_2.database_id" database_2 pdbx_database_message 1 "_pdbx_database_message.entry_id" "_entry.id" entry pdbx_database_proc 1 "_pdbx_database_proc.entry_id" "_entry.id" entry pdbx_database_status 1 "_pdbx_database_status.entry_id" "_entry.id" entry pdbx_database_status_history 1 "_pdbx_database_status_history.entry_id" "_entry.id" entry pdbx_deposit_group_index 1 "_pdbx_deposit_group_index.group_id" "_pdbx_deposit_group.group_id" pdbx_deposit_group pdbx_diffrn_reflns_shell 1 "_pdbx_diffrn_reflns_shell.diffrn_id" "_diffrn.id" diffrn pdbx_domain_range 1 "_pdbx_domain_range.beg_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_domain_range 1 "_pdbx_domain_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_domain_range 1 "_pdbx_domain_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_domain_range 1 "_pdbx_domain_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_domain_range 1 "_pdbx_domain_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_domain_range 1 "_pdbx_domain_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_domain_range 1 "_pdbx_domain_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_domain_range 2 "_pdbx_domain_range.end_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_domain_range 2 "_pdbx_domain_range.end_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_domain_range 2 "_pdbx_domain_range.end_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_domain_range 2 "_pdbx_domain_range.end_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_domain_range 2 "_pdbx_domain_range.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_domain_range 2 "_pdbx_domain_range.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_domain_range 2 "_pdbx_domain_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_domain_range 3 "_pdbx_domain_range.domain_id" "_pdbx_domain.id" pdbx_domain pdbx_entity_assembly 1 "_pdbx_entity_assembly.entity_id" "_entity.id" entity pdbx_entity_assembly 2 "_pdbx_entity_assembly.biol_id" "_struct_biol.id" struct_biol pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.asym_id" "_atom_site.label_asym_id" atom_site pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.comp_id" "_atom_site.label_comp_id" atom_site pdbx_entity_instance_feature 1 "_pdbx_entity_instance_feature.seq_num" "_atom_site.label_seq_id" atom_site pdbx_entity_name 1 "_pdbx_entity_name.entity_id" "_entity.id" entity pdbx_entity_nonpoly 1 "_pdbx_entity_nonpoly.comp_id" "_chem_comp.id" chem_comp pdbx_entity_nonpoly 2 "_pdbx_entity_nonpoly.entity_id" "_entity.id" entity pdbx_entity_nonpoly 3 "_pdbx_entity_nonpoly.entity_id" "_pdbx_nonpoly_scheme.entity_id" pdbx_nonpoly_scheme pdbx_entity_nonpoly 3 "_pdbx_entity_nonpoly.comp_id" "_pdbx_nonpoly_scheme.mon_id" pdbx_nonpoly_scheme pdbx_entity_prod_protocol 1 "_pdbx_entity_prod_protocol.entity_id" "_entity.id" entity pdbx_entity_prod_protocol 2 "_pdbx_entity_prod_protocol.entry_id" "_entry.id" entry pdbx_entity_src_gen_character 1 "_pdbx_entity_src_gen_character.entity_id" "_entity.id" entity pdbx_entity_src_gen_character 2 "_pdbx_entity_src_gen_character.entry_id" "_entry.id" entry pdbx_entity_src_gen_character 3 "_pdbx_entity_src_gen_character.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_chrom 1 "_pdbx_entity_src_gen_chrom.entity_id" "_entity.id" entity pdbx_entity_src_gen_chrom 2 "_pdbx_entity_src_gen_chrom.entry_id" "_entry.id" entry pdbx_entity_src_gen_chrom 3 "_pdbx_entity_src_gen_chrom.equilibration_buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_entity_src_gen_chrom 4 "_pdbx_entity_src_gen_chrom.elution_buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_entity_src_gen_chrom 5 "_pdbx_entity_src_gen_chrom.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_chrom 6 "_pdbx_entity_src_gen_chrom.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_clone 1 "_pdbx_entity_src_gen_clone.entity_id" "_entity.id" entity pdbx_entity_src_gen_clone 2 "_pdbx_entity_src_gen_clone.entry_id" "_entry.id" entry pdbx_entity_src_gen_clone 3 "_pdbx_entity_src_gen_clone.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_clone 4 "_pdbx_entity_src_gen_clone.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_clone_ligation 1 "_pdbx_entity_src_gen_clone_ligation.entry_id" "_pdbx_entity_src_gen_clone.entry_id" pdbx_entity_src_gen_clone pdbx_entity_src_gen_clone_ligation 1 "_pdbx_entity_src_gen_clone_ligation.entity_id" "_pdbx_entity_src_gen_clone.entity_id" pdbx_entity_src_gen_clone pdbx_entity_src_gen_clone_ligation 1 "_pdbx_entity_src_gen_clone_ligation.step_id" "_pdbx_entity_src_gen_clone.step_id" pdbx_entity_src_gen_clone pdbx_entity_src_gen_clone_recombination 1 "_pdbx_entity_src_gen_clone_recombination.entry_id" "_pdbx_entity_src_gen_clone.entry_id" pdbx_entity_src_gen_clone pdbx_entity_src_gen_clone_recombination 1 "_pdbx_entity_src_gen_clone_recombination.entity_id" "_pdbx_entity_src_gen_clone.entity_id" pdbx_entity_src_gen_clone pdbx_entity_src_gen_clone_recombination 1 "_pdbx_entity_src_gen_clone_recombination.step_id" "_pdbx_entity_src_gen_clone.step_id" pdbx_entity_src_gen_clone pdbx_entity_src_gen_express 1 "_pdbx_entity_src_gen_express.entity_id" "_entity.id" entity pdbx_entity_src_gen_express 2 "_pdbx_entity_src_gen_express.entry_id" "_entry.id" entry pdbx_entity_src_gen_express 3 "_pdbx_entity_src_gen_express.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_express 4 "_pdbx_entity_src_gen_express.plasmid_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_express 5 "_pdbx_entity_src_gen_express.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_express_timepoint 1 "_pdbx_entity_src_gen_express_timepoint.entry_id" "_pdbx_entity_src_gen_express.entry_id" pdbx_entity_src_gen_express pdbx_entity_src_gen_express_timepoint 1 "_pdbx_entity_src_gen_express_timepoint.entity_id" "_pdbx_entity_src_gen_express.entity_id" pdbx_entity_src_gen_express pdbx_entity_src_gen_express_timepoint 1 "_pdbx_entity_src_gen_express_timepoint.step_id" "_pdbx_entity_src_gen_express.step_id" pdbx_entity_src_gen_express pdbx_entity_src_gen_fract 1 "_pdbx_entity_src_gen_fract.entity_id" "_entity.id" entity pdbx_entity_src_gen_fract 2 "_pdbx_entity_src_gen_fract.entry_id" "_entry.id" entry pdbx_entity_src_gen_fract 3 "_pdbx_entity_src_gen_fract.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_fract 4 "_pdbx_entity_src_gen_fract.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_lysis 1 "_pdbx_entity_src_gen_lysis.entity_id" "_entity.id" entity pdbx_entity_src_gen_lysis 2 "_pdbx_entity_src_gen_lysis.entry_id" "_entry.id" entry pdbx_entity_src_gen_lysis 3 "_pdbx_entity_src_gen_lysis.buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_entity_src_gen_lysis 4 "_pdbx_entity_src_gen_lysis.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_lysis 5 "_pdbx_entity_src_gen_lysis.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_prod_digest 1 "_pdbx_entity_src_gen_prod_digest.entity_id" "_entity.id" entity pdbx_entity_src_gen_prod_digest 2 "_pdbx_entity_src_gen_prod_digest.entry_id" "_entry.id" entry pdbx_entity_src_gen_prod_digest 3 "_pdbx_entity_src_gen_prod_digest.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_prod_digest 4 "_pdbx_entity_src_gen_prod_digest.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_prod_other 1 "_pdbx_entity_src_gen_prod_other.entity_id" "_entity.id" entity pdbx_entity_src_gen_prod_other 2 "_pdbx_entity_src_gen_prod_other.entry_id" "_entry.id" entry pdbx_entity_src_gen_prod_other 3 "_pdbx_entity_src_gen_prod_other.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_prod_other 4 "_pdbx_entity_src_gen_prod_other.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.entry_id" "_pdbx_entity_src_gen_prod_other.entry_id" pdbx_entity_src_gen_prod_other pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.entity_id" "_pdbx_entity_src_gen_prod_other.entity_id" pdbx_entity_src_gen_prod_other pdbx_entity_src_gen_prod_other_parameter 1 "_pdbx_entity_src_gen_prod_other_parameter.step_id" "_pdbx_entity_src_gen_prod_other.step_id" pdbx_entity_src_gen_prod_other pdbx_entity_src_gen_prod_pcr 1 "_pdbx_entity_src_gen_prod_pcr.entity_id" "_entity.id" entity pdbx_entity_src_gen_prod_pcr 2 "_pdbx_entity_src_gen_prod_pcr.entry_id" "_entry.id" entry pdbx_entity_src_gen_prod_pcr 3 "_pdbx_entity_src_gen_prod_pcr.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_prod_pcr 4 "_pdbx_entity_src_gen_prod_pcr.forward_primer_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_prod_pcr 5 "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_prod_pcr 6 "_pdbx_entity_src_gen_prod_pcr.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_proteolysis 1 "_pdbx_entity_src_gen_proteolysis.entity_id" "_entity.id" entity pdbx_entity_src_gen_proteolysis 2 "_pdbx_entity_src_gen_proteolysis.entry_id" "_entry.id" entry pdbx_entity_src_gen_proteolysis 3 "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_entity_src_gen_proteolysis 4 "_pdbx_entity_src_gen_proteolysis.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_proteolysis 5 "_pdbx_entity_src_gen_proteolysis.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_pure 1 "_pdbx_entity_src_gen_pure.entity_id" "_entity.id" entity pdbx_entity_src_gen_pure 2 "_pdbx_entity_src_gen_pure.entry_id" "_entry.id" entry pdbx_entity_src_gen_pure 3 "_pdbx_entity_src_gen_pure.storage_buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_entity_src_gen_pure 4 "_pdbx_entity_src_gen_pure.conc_device_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_gen_refold 1 "_pdbx_entity_src_gen_refold.entity_id" "_entity.id" entity pdbx_entity_src_gen_refold 2 "_pdbx_entity_src_gen_refold.entry_id" "_entry.id" entry pdbx_entity_src_gen_refold 3 "_pdbx_entity_src_gen_refold.denature_buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_entity_src_gen_refold 4 "_pdbx_entity_src_gen_refold.refold_buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_entity_src_gen_refold 5 "_pdbx_entity_src_gen_refold.storage_buffer_id" "_pdbx_buffer.id" pdbx_buffer pdbx_entity_src_gen_refold 6 "_pdbx_entity_src_gen_refold.end_construct_id" "_pdbx_construct.id" pdbx_construct pdbx_entity_src_gen_refold 7 "_pdbx_entity_src_gen_refold.robot_id" "_pdbx_robot_system.id" pdbx_robot_system pdbx_entity_src_syn 1 "_pdbx_entity_src_syn.entity_id" "_entity.id" entity pdbx_entry_details 1 "_pdbx_entry_details.entry_id" "_entry.id" entry pdbx_exptl_crystal_cryo_treatment 1 "_pdbx_exptl_crystal_cryo_treatment.crystal_id" "_exptl_crystal.id" exptl_crystal pdbx_exptl_crystal_grow_comp 1 "_pdbx_exptl_crystal_grow_comp.crystal_id" "_exptl_crystal.id" exptl_crystal pdbx_exptl_crystal_grow_comp 2 "_pdbx_exptl_crystal_grow_comp.sol_id" "_pdbx_exptl_crystal_grow_sol.sol_id" pdbx_exptl_crystal_grow_sol pdbx_exptl_crystal_grow_sol 1 "_pdbx_exptl_crystal_grow_sol.crystal_id" "_exptl_crystal.id" exptl_crystal pdbx_exptl_pd 1 "_pdbx_exptl_pd.entry_id" "_entry.id" entry pdbx_feature_assembly 1 "_pdbx_feature_assembly.feature_citation_id" "_citation.id" citation pdbx_feature_assembly 2 "_pdbx_feature_assembly.feature_software_id" "_software.name" software pdbx_feature_assembly 3 "_pdbx_feature_assembly.assembly_id" "_struct_biol.id" struct_biol pdbx_feature_domain 1 "_pdbx_feature_domain.feature_citation_id" "_citation.id" citation pdbx_feature_domain 2 "_pdbx_feature_domain.domain_id" "_pdbx_domain.id" pdbx_domain pdbx_feature_domain 3 "_pdbx_feature_domain.feature_software_id" "_software.name" software pdbx_feature_entry 1 "_pdbx_feature_entry.feature_citation_id" "_citation.id" citation pdbx_feature_entry 2 "_pdbx_feature_entry.feature_software_id" "_software.name" software pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_feature_monomer 1 "_pdbx_feature_monomer.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_feature_monomer 1 "_pdbx_feature_monomer.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_feature_monomer 2 "_pdbx_feature_monomer.feature_citation_id" "_citation.id" citation pdbx_feature_monomer 3 "_pdbx_feature_monomer.feature_software_id" "_software.name" software pdbx_feature_sequence_range 1 "_pdbx_feature_sequence_range.feature_citation_id" "_citation.id" citation pdbx_feature_sequence_range 2 "_pdbx_feature_sequence_range.seq_range_id" "_pdbx_sequence_range.seq_range_id" pdbx_sequence_range pdbx_feature_sequence_range 3 "_pdbx_feature_sequence_range.feature_software_id" "_software.name" software pdbx_helical_symmetry 1 "_pdbx_helical_symmetry.entry_id" "_entry.id" entry pdbx_nmr_constraints 1 "_pdbx_nmr_constraints.entry_id" "_entry.id" entry pdbx_nmr_details 1 "_pdbx_nmr_details.entry_id" "_entry.id" entry pdbx_nmr_ensemble 1 "_pdbx_nmr_ensemble.entry_id" "_entry.id" entry pdbx_nmr_ensemble_rms 1 "_pdbx_nmr_ensemble_rms.entry_id" "_entry.id" entry pdbx_nmr_force_constants 1 "_pdbx_nmr_force_constants.entry_id" "_entry.id" entry pdbx_nmr_refine 1 "_pdbx_nmr_refine.entry_id" "_entry.id" entry pdbx_nmr_representative 1 "_pdbx_nmr_representative.entry_id" "_entry.id" entry pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.asym_id" "_atom_site.label_asym_id" atom_site pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.entity_id" "_atom_site.label_entity_id" atom_site pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.mon_id" "_atom_site.label_comp_id" atom_site pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_strand_id" "_atom_site.auth_asym_id" atom_site pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_seq_num" "_atom_site.auth_seq_id" atom_site pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_mon_id" "_atom_site.auth_comp_id" atom_site pdbx_nonpoly_scheme 1 "_pdbx_nonpoly_scheme.pdb_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_nonpoly_scheme 2 "_pdbx_nonpoly_scheme.asym_id" "_struct_asym.id" struct_asym pdbx_nonpoly_scheme 2 "_pdbx_nonpoly_scheme.entity_id" "_struct_asym.entity_id" struct_asym pdbx_phasing_MR 1 "_pdbx_phasing_MR.native_set_id" "_phasing_set.id" phasing_set pdbx_point_symmetry 1 "_pdbx_point_symmetry.entry_id" "_entry.id" entry pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.seq_id" "_entity_poly_seq.num" entity_poly_seq pdbx_poly_seq_scheme 1 "_pdbx_poly_seq_scheme.mon_id" "_entity_poly_seq.mon_id" entity_poly_seq pdbx_poly_seq_scheme 2 "_pdbx_poly_seq_scheme.asym_id" "_struct_asym.id" struct_asym pdbx_poly_seq_scheme 2 "_pdbx_poly_seq_scheme.entity_id" "_struct_asym.entity_id" struct_asym pdbx_prerelease_seq 1 "_pdbx_prerelease_seq.entity_id" "_entity.id" entity pdbx_refine 1 "_pdbx_refine.entry_id" "_entry.id" entry pdbx_refine 2 "_pdbx_refine.pdbx_refine_id" "_refine.pdbx_refine_id" refine pdbx_refine_aux_file 1 "_pdbx_refine_aux_file.pdbx_refine_id" "_refine.pdbx_refine_id" refine pdbx_refine_component 1 "_pdbx_refine_component.label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_refine_component 1 "_pdbx_refine_component.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_refine_component 1 "_pdbx_refine_component.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_refine_component 1 "_pdbx_refine_component.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_refine_component 1 "_pdbx_refine_component.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_refine_component 1 "_pdbx_refine_component.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_refine_component 1 "_pdbx_refine_component.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_refine_tls 1 "_pdbx_refine_tls.pdbx_refine_id" "_refine.pdbx_refine_id" refine pdbx_refine_tls_group 1 "_pdbx_refine_tls_group.refine_tls_id" "_pdbx_refine_tls.id" pdbx_refine_tls pdbx_refine_tls_group 2 "_pdbx_refine_tls_group.pdbx_refine_id" "_refine.pdbx_refine_id" refine pdbx_refine_tls_group 3 "_pdbx_refine_tls_group.beg_label_asym_id" "_struct_asym.id" struct_asym pdbx_refine_tls_group 4 "_pdbx_refine_tls_group.end_label_asym_id" "_struct_asym.id" struct_asym pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_sequence_range 1 "_pdbx_sequence_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_sequence_range 1 "_pdbx_sequence_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_sequence_range 2 "_pdbx_sequence_range.end_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_sequence_range 2 "_pdbx_sequence_range.end_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_sequence_range 2 "_pdbx_sequence_range.end_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_sequence_range 2 "_pdbx_sequence_range.end_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_sequence_range 2 "_pdbx_sequence_range.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_sequence_range 2 "_pdbx_sequence_range.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_sequence_range 2 "_pdbx_sequence_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_soln_scatter 1 "_pdbx_soln_scatter.entry_id" "_entry.id" entry pdbx_soln_scatter_model 1 "_pdbx_soln_scatter_model.scatter_id" "_pdbx_soln_scatter.id" pdbx_soln_scatter pdbx_struct_assembly_auth_classification 1 "_pdbx_struct_assembly_auth_classification.assembly_id" "_pdbx_struct_assembly.id" pdbx_struct_assembly pdbx_struct_assembly_auth_evidence 1 "_pdbx_struct_assembly_auth_evidence.assembly_id" "_pdbx_struct_assembly.id" pdbx_struct_assembly pdbx_struct_assembly_auth_evidence_depositor_info 1 "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id" "_pdbx_struct_assembly_depositor_info.id" pdbx_struct_assembly_depositor_info pdbx_struct_assembly_gen 1 "_pdbx_struct_assembly_gen.assembly_id" "_pdbx_struct_assembly.id" pdbx_struct_assembly pdbx_struct_assembly_gen_depositor_info 1 "_pdbx_struct_assembly_gen_depositor_info.assembly_id" "_pdbx_struct_assembly_depositor_info.id" pdbx_struct_assembly_depositor_info pdbx_struct_asym_gen 1 "_pdbx_struct_asym_gen.entity_inst_id" "_pdbx_struct_entity_inst.id" pdbx_struct_entity_inst pdbx_struct_asym_gen 2 "_pdbx_struct_asym_gen.asym_id" "_struct_asym.id" struct_asym pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.pdb_strand_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.seq_num" "_atom_site.label_seq_id" atom_site pdbx_struct_chem_comp_diagnostics 1 "_pdbx_struct_chem_comp_diagnostics.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.pdb_strand_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.seq_num" "_atom_site.label_seq_id" atom_site pdbx_struct_chem_comp_feature 1 "_pdbx_struct_chem_comp_feature.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_conn_angle 1 "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_conn_angle 2 "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_conn_angle 3 "_pdbx_struct_conn_angle.ptnr3_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_entity_inst 1 "_pdbx_struct_entity_inst.entity_id" "_entity.id" entity pdbx_struct_mod_residue 1 "_pdbx_struct_mod_residue.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_struct_mod_residue 1 "_pdbx_struct_mod_residue.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_mod_residue 1 "_pdbx_struct_mod_residue.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_mod_residue 1 "_pdbx_struct_mod_residue.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_mod_residue 1 "_pdbx_struct_mod_residue.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_mod_residue 1 "_pdbx_struct_mod_residue.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_mod_residue 1 "_pdbx_struct_mod_residue.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_mod_residue 1 "_pdbx_struct_mod_residue.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_msym_gen 1 "_pdbx_struct_msym_gen.entity_inst_id" "_pdbx_struct_entity_inst.id" pdbx_struct_entity_inst pdbx_struct_ref_seq_deletion 1 "_pdbx_struct_ref_seq_deletion.asym_id" "_pdbx_poly_seq_scheme.asym_id" pdbx_poly_seq_scheme pdbx_struct_ref_seq_feature_prop 1 "_pdbx_struct_ref_seq_feature_prop.feature_id" "_pdbx_struct_ref_seq_feature.feature_id" pdbx_struct_ref_seq_feature pdbx_struct_ref_seq_insertion 1 "_pdbx_struct_ref_seq_insertion.comp_id" "_pdbx_poly_seq_scheme.mon_id" pdbx_poly_seq_scheme pdbx_struct_ref_seq_insertion 1 "_pdbx_struct_ref_seq_insertion.asym_id" "_pdbx_poly_seq_scheme.asym_id" pdbx_poly_seq_scheme pdbx_struct_ref_seq_insertion 1 "_pdbx_struct_ref_seq_insertion.auth_asym_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme pdbx_struct_ref_seq_insertion 1 "_pdbx_struct_ref_seq_insertion.auth_seq_id" "_pdbx_poly_seq_scheme.auth_seq_num" pdbx_poly_seq_scheme pdbx_struct_ref_seq_insertion 1 "_pdbx_struct_ref_seq_insertion.seq_id" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme pdbx_struct_ref_seq_insertion 1 "_pdbx_struct_ref_seq_insertion.PDB_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_sheet_hbond 1 "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_sheet_hbond 2 "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_sheet_hbond 3 "_pdbx_struct_sheet_hbond.sheet_id" "_struct_sheet.id" struct_sheet pdbx_struct_sheet_hbond 4 "_pdbx_struct_sheet_hbond.range_id_1" "_struct_sheet_range.id" struct_sheet_range pdbx_struct_sheet_hbond 5 "_pdbx_struct_sheet_hbond.range_id_2" "_struct_sheet_range.id" struct_sheet_range pdbx_unobs_or_zero_occ_atoms 1 "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_unobs_or_zero_occ_atoms 2 "_pdbx_unobs_or_zero_occ_atoms.auth_comp_id" "_chem_comp.id" chem_comp pdbx_unobs_or_zero_occ_atoms 3 "_pdbx_unobs_or_zero_occ_atoms.label_comp_id" "_chem_comp.id" chem_comp pdbx_unobs_or_zero_occ_atoms 4 "_pdbx_unobs_or_zero_occ_atoms.label_asym_id" "_struct_asym.id" struct_asym pdbx_unobs_or_zero_occ_residues 1 "_pdbx_unobs_or_zero_occ_residues.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_unobs_or_zero_occ_residues 2 "_pdbx_unobs_or_zero_occ_residues.auth_comp_id" "_chem_comp.id" chem_comp pdbx_unobs_or_zero_occ_residues 3 "_pdbx_unobs_or_zero_occ_residues.label_comp_id" "_chem_comp.id" chem_comp pdbx_unobs_or_zero_occ_residues 4 "_pdbx_unobs_or_zero_occ_residues.label_asym_id" "_struct_asym.id" struct_asym pdbx_validate_chiral 1 "_pdbx_validate_chiral.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_validate_chiral 1 "_pdbx_validate_chiral.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_validate_chiral 1 "_pdbx_validate_chiral.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_validate_chiral 1 "_pdbx_validate_chiral.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_validate_chiral 1 "_pdbx_validate_chiral.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_validate_chiral 1 "_pdbx_validate_chiral.auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_validate_chiral 1 "_pdbx_validate_chiral.label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_validate_close_contact 1 "_pdbx_validate_close_contact.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_validate_close_contact 1 "_pdbx_validate_close_contact.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site pdbx_validate_close_contact 1 "_pdbx_validate_close_contact.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site pdbx_validate_close_contact 1 "_pdbx_validate_close_contact.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site pdbx_validate_close_contact 1 "_pdbx_validate_close_contact.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site pdbx_validate_close_contact 1 "_pdbx_validate_close_contact.PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_validate_close_contact 1 "_pdbx_validate_close_contact.label_alt_id_1" "_atom_site.label_alt_id" atom_site pdbx_validate_close_contact 2 "_pdbx_validate_close_contact.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site pdbx_validate_close_contact 2 "_pdbx_validate_close_contact.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site pdbx_validate_close_contact 2 "_pdbx_validate_close_contact.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site pdbx_validate_close_contact 2 "_pdbx_validate_close_contact.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site pdbx_validate_close_contact 2 "_pdbx_validate_close_contact.PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_validate_close_contact 2 "_pdbx_validate_close_contact.label_alt_id_2" "_atom_site.label_alt_id" atom_site pdbx_validate_main_chain_plane 1 "_pdbx_validate_main_chain_plane.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_validate_main_chain_plane 1 "_pdbx_validate_main_chain_plane.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_validate_main_chain_plane 1 "_pdbx_validate_main_chain_plane.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_validate_main_chain_plane 1 "_pdbx_validate_main_chain_plane.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_validate_main_chain_plane 1 "_pdbx_validate_main_chain_plane.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_validate_main_chain_plane 1 "_pdbx_validate_main_chain_plane.label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_validate_peptide_omega 1 "_pdbx_validate_peptide_omega.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_validate_peptide_omega 1 "_pdbx_validate_peptide_omega.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site pdbx_validate_peptide_omega 1 "_pdbx_validate_peptide_omega.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site pdbx_validate_peptide_omega 1 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struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_asym_id" "_atom_site.auth_asym_id" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_atom_id" "_atom_site.auth_atom_id" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_comp_id" "_atom_site.auth_comp_id" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_label_asym_id" "_atom_site.label_asym_id" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_label_atom_id" "_atom_site.label_atom_id" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_label_comp_id" "_atom_site.label_comp_id" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_label_seq_id" "_atom_site.label_seq_id" atom_site struct_conn 3 "_struct_conn.pdbx_ptnr3_label_alt_id" "_atom_site.label_alt_id" atom_site struct_conn 4 "_struct_conn.conn_type_id" "_struct_conn_type.id" struct_conn_type struct_keywords 1 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"_struct_mon_prot.label_alt_id" "_atom_site.label_alt_id" atom_site struct_mon_prot 1 "_struct_mon_prot.label_comp_id" "_atom_site.label_comp_id" atom_site struct_mon_prot 1 "_struct_mon_prot.label_seq_id" "_atom_site.label_seq_id" atom_site struct_mon_prot 1 "_struct_mon_prot.label_asym_id" "_atom_site.label_asym_id" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.auth_asym_id" "_atom_site.auth_asym_id" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.auth_comp_id" "_atom_site.auth_comp_id" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_alt_id" "_atom_site.label_alt_id" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_comp_id" "_atom_site.label_comp_id" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_seq_id" "_atom_site.label_seq_id" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.label_asym_id" "_atom_site.label_asym_id" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.pdbx_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site struct_mon_prot_cis 1 "_struct_mon_prot_cis.pdbx_PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_auth_asym_id_2" "_atom_site.auth_asym_id" atom_site struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_auth_comp_id_2" "_atom_site.auth_comp_id" atom_site struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_auth_seq_id_2" "_atom_site.auth_seq_id" atom_site struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_asym_id_2" "_atom_site.label_asym_id" atom_site struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_comp_id_2" "_atom_site.label_comp_id" atom_site struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_label_seq_id_2" "_atom_site.label_seq_id" atom_site struct_mon_prot_cis 2 "_struct_mon_prot_cis.pdbx_PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site struct_ncs_dom 1 "_struct_ncs_dom.pdbx_ens_id" "_struct_ncs_ens.id" struct_ncs_ens struct_ncs_dom_lim 1 "_struct_ncs_dom_lim.beg_label_asym_id" "_struct_asym.id" struct_asym struct_ncs_dom_lim 2 "_struct_ncs_dom_lim.end_label_asym_id" "_struct_asym.id" struct_asym struct_ncs_dom_lim 3 "_struct_ncs_dom_lim.dom_id" "_struct_ncs_dom.id" struct_ncs_dom struct_ncs_dom_lim 3 "_struct_ncs_dom_lim.pdbx_ens_id" "_struct_ncs_dom.pdbx_ens_id" struct_ncs_dom struct_ncs_ens_gen 1 "_struct_ncs_ens_gen.dom_id_1" "_struct_ncs_dom.id" struct_ncs_dom struct_ncs_ens_gen 2 "_struct_ncs_ens_gen.dom_id_2" "_struct_ncs_dom.id" struct_ncs_dom struct_ncs_ens_gen 3 "_struct_ncs_ens_gen.ens_id" "_struct_ncs_ens.id" struct_ncs_ens struct_ncs_ens_gen 4 "_struct_ncs_ens_gen.oper_id" "_struct_ncs_oper.id" struct_ncs_oper struct_ref 1 "_struct_ref.entity_id" "_entity.id" entity struct_ref 2 "_struct_ref.biol_id" "_struct_biol.id" struct_biol struct_ref_seq 1 "_struct_ref_seq.seq_align_beg" "_entity_poly_seq.num" entity_poly_seq struct_ref_seq 2 "_struct_ref_seq.seq_align_end" "_entity_poly_seq.num" entity_poly_seq struct_ref_seq_dif 2 "_struct_ref_seq_dif.mon_id" "_entity_poly_seq.mon_id" entity_poly_seq struct_ref_seq_dif 2 "_struct_ref_seq_dif.seq_num" "_entity_poly_seq.num" entity_poly_seq struct_ref_seq_dif 3 "_struct_ref_seq_dif.mon_id" "_pdbx_poly_seq_scheme.mon_id" pdbx_poly_seq_scheme struct_ref_seq_dif 3 "_struct_ref_seq_dif.seq_num" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_pdb_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_pdb_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme struct_ref_seq_dif 3 "_struct_ref_seq_dif.pdbx_auth_seq_num" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme struct_ref_seq_dif 4 "_struct_ref_seq_dif.align_id" "_struct_ref_seq.align_id" struct_ref_seq struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_auth_atom_id" "_atom_site.auth_atom_id" atom_site struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_label_atom_id" "_atom_site.label_atom_id" atom_site struct_sheet_hbond 1 "_struct_sheet_hbond.range_1_beg_label_seq_id" "_atom_site.label_seq_id" atom_site struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id" "_atom_site.label_comp_id" atom_site struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id" "_atom_site.label_asym_id" atom_site struct_sheet_hbond 1 "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_auth_atom_id" "_atom_site.auth_atom_id" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_label_atom_id" "_atom_site.label_atom_id" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.range_1_end_label_seq_id" "_atom_site.label_seq_id" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id" "_atom_site.auth_comp_id" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id" "_atom_site.auth_asym_id" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id" "_atom_site.label_comp_id" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id" "_atom_site.label_asym_id" atom_site struct_sheet_hbond 2 "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_auth_atom_id" "_atom_site.auth_atom_id" atom_site struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_label_atom_id" "_atom_site.label_atom_id" atom_site struct_sheet_hbond 3 "_struct_sheet_hbond.range_2_beg_label_seq_id" "_atom_site.label_seq_id" atom_site struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id" "_atom_site.label_comp_id" atom_site struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id" "_atom_site.label_asym_id" atom_site struct_sheet_hbond 3 "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_auth_atom_id" "_atom_site.auth_atom_id" atom_site struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_label_atom_id" "_atom_site.label_atom_id" atom_site struct_sheet_hbond 4 "_struct_sheet_hbond.range_2_end_label_seq_id" "_atom_site.label_seq_id" atom_site struct_sheet_hbond 4 "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id" "_atom_site.label_comp_id" atom_site struct_sheet_hbond 4 "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id" "_atom_site.label_asym_id" atom_site struct_sheet_hbond 5 "_struct_sheet_hbond.sheet_id" "_struct_sheet.id" struct_sheet struct_sheet_hbond 6 "_struct_sheet_hbond.range_id_1" "_struct_sheet_range.id" struct_sheet_range struct_sheet_hbond 7 "_struct_sheet_hbond.range_id_2" "_struct_sheet_range.id" struct_sheet_range struct_sheet_order 1 "_struct_sheet_order.sheet_id" "_struct_sheet.id" struct_sheet struct_sheet_order 2 "_struct_sheet_order.range_id_1" "_struct_sheet_range.id" struct_sheet_range struct_sheet_order 3 "_struct_sheet_order.range_id_2" "_struct_sheet_range.id" struct_sheet_range struct_sheet_range 1 "_struct_sheet_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site struct_sheet_range 1 "_struct_sheet_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site struct_sheet_range 1 "_struct_sheet_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_sheet_range 1 "_struct_sheet_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site struct_sheet_range 1 "_struct_sheet_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site struct_sheet_range 1 "_struct_sheet_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site struct_sheet_range 1 "_struct_sheet_range.pdbx_beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site struct_sheet_range 2 "_struct_sheet_range.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site struct_sheet_range 2 "_struct_sheet_range.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site struct_sheet_range 2 "_struct_sheet_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_sheet_range 2 "_struct_sheet_range.end_label_comp_id" "_atom_site.label_comp_id" atom_site struct_sheet_range 2 "_struct_sheet_range.end_label_seq_id" "_atom_site.label_seq_id" atom_site struct_sheet_range 2 "_struct_sheet_range.end_label_asym_id" "_atom_site.label_asym_id" atom_site struct_sheet_range 2 "_struct_sheet_range.pdbx_end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site struct_sheet_range 3 "_struct_sheet_range.sheet_id" "_struct_sheet.id" struct_sheet struct_sheet_topology 1 "_struct_sheet_topology.sheet_id" "_struct_sheet.id" struct_sheet struct_sheet_topology 2 "_struct_sheet_topology.range_id_1" "_struct_sheet_range.id" struct_sheet_range struct_sheet_topology 3 "_struct_sheet_topology.range_id_2" "_struct_sheet_range.id" struct_sheet_range struct_site_gen 1 "_struct_site_gen.auth_asym_id" "_atom_site.auth_asym_id" atom_site struct_site_gen 1 "_struct_site_gen.auth_atom_id" "_atom_site.auth_atom_id" atom_site struct_site_gen 1 "_struct_site_gen.auth_comp_id" "_atom_site.auth_comp_id" atom_site struct_site_gen 1 "_struct_site_gen.auth_seq_id" "_atom_site.auth_seq_id" atom_site struct_site_gen 1 "_struct_site_gen.label_alt_id" "_atom_site.label_alt_id" atom_site struct_site_gen 1 "_struct_site_gen.label_comp_id" "_atom_site.label_comp_id" atom_site struct_site_gen 1 "_struct_site_gen.label_atom_id" "_atom_site.label_atom_id" atom_site struct_site_gen 1 "_struct_site_gen.label_seq_id" "_atom_site.label_seq_id" atom_site struct_site_gen 1 "_struct_site_gen.label_asym_id" "_atom_site.label_asym_id" atom_site struct_site_gen 2 "_struct_site_gen.site_id" "_struct_site.id" struct_site struct_site_keywords 1 "_struct_site_keywords.site_id" "_struct_site.id" struct_site struct_site_view 1 "_struct_site_view.site_id" "_struct_site.id" struct_site symmetry 1 "_symmetry.entry_id" "_entry.id" entry pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_remediation_atom_site_mapping 1 "_pdbx_remediation_atom_site_mapping.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_remediation_atom_site_mapping 2 "_pdbx_remediation_atom_site_mapping.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_chem_comp_atom_feature 1 "_pdbx_chem_comp_atom_feature.comp_id" "_chem_comp_atom.comp_id" chem_comp_atom pdbx_chem_comp_atom_feature 1 "_pdbx_chem_comp_atom_feature.atom_id" "_chem_comp_atom.atom_id" chem_comp_atom pdbx_struct_group_components 1 "_pdbx_struct_group_components.struct_group_id" "_pdbx_struct_group_list.struct_group_id" pdbx_struct_group_list pdbx_struct_group_components 2 "_pdbx_struct_group_components.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_group_components 2 "_pdbx_struct_group_components.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_group_components 2 "_pdbx_struct_group_components.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_group_components 2 "_pdbx_struct_group_components.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_group_components 2 "_pdbx_struct_group_components.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_group_components 2 "_pdbx_struct_group_components.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_group_components 2 "_pdbx_struct_group_components.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_group_components 2 "_pdbx_struct_group_components.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_struct_group_components 2 "_pdbx_struct_group_components.label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_struct_group_component_range 1 "_pdbx_struct_group_component_range.struct_group_id" "_pdbx_struct_group_list.struct_group_id" pdbx_struct_group_list pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_group_component_range 2 "_pdbx_struct_group_component_range.beg_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_struct_group_component_range 3 "_pdbx_struct_group_component_range.end_label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_nmr_computing 1 "_pdbx_nmr_computing.entry_id" "_entry.id" entry pdbx_atlas 1 "_pdbx_atlas.entry_id" "_entry.id" entry pdbx_chem_comp_nonstandard 1 "_pdbx_chem_comp_nonstandard.comp_id" "_chem_comp.id" chem_comp pdbx_coord 1 "_pdbx_coord.entry_id" "_entry.id" entry pdbx_database_PDB_master 1 "_pdbx_database_PDB_master.entry_id" "_entry.id" entry pdbx_entity_func_bind_mode 1 "_pdbx_entity_func_bind_mode.entity_id" "_entity.id" entity pdbx_entity_func_enzyme 1 "_pdbx_entity_func_enzyme.bind_mode_id" "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode pdbx_entity_func_other 1 "_pdbx_entity_func_other.bind_mode_id" "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode pdbx_entity_func_regulatory 1 "_pdbx_entity_func_regulatory.bind_mode_id" "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode pdbx_entity_func_structural 1 "_pdbx_entity_func_structural.bind_mode_id" "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode pdbx_entity_poly_domain 1 "_pdbx_entity_poly_domain.entity_id" "_entity.id" entity pdbx_entity_poly_domain 2 "_pdbx_entity_poly_domain.begin_mon_id" "_entity_poly_seq.mon_id" entity_poly_seq pdbx_entity_poly_domain 2 "_pdbx_entity_poly_domain.begin_seq_num" "_entity_poly_seq.num" entity_poly_seq pdbx_entity_poly_domain 3 "_pdbx_entity_poly_domain.end_mon_id" "_entity_poly_seq.mon_id" entity_poly_seq pdbx_entity_poly_domain 3 "_pdbx_entity_poly_domain.end_seq_num" "_entity_poly_seq.num" entity_poly_seq pdbx_entity_poly_na_nonstandard 1 "_pdbx_entity_poly_na_nonstandard.entity_id" "_entity.id" entity pdbx_entity_poly_na_type 1 "_pdbx_entity_poly_na_type.entity_id" "_entity.id" entity pdbx_entity_poly_protein_class 1 "_pdbx_entity_poly_protein_class.entity_id" "_entity.id" entity pdbx_na_struct_keywds 1 "_pdbx_na_struct_keywds.entry_id" "_entry.id" entry pdbx_rms_devs_cov_by_monomer 1 "_pdbx_rms_devs_cov_by_monomer.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_rms_devs_cov_by_monomer 1 "_pdbx_rms_devs_cov_by_monomer.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_rms_devs_cov_by_monomer 1 "_pdbx_rms_devs_cov_by_monomer.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_rms_devs_cov_by_monomer 1 "_pdbx_rms_devs_cov_by_monomer.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_rms_devs_cov_by_monomer 1 "_pdbx_rms_devs_cov_by_monomer.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_rms_devs_cov_by_monomer 1 "_pdbx_rms_devs_cov_by_monomer.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_rms_devs_covalent 1 "_pdbx_rms_devs_covalent.entry_id" "_entry.id" entry pdbx_sequence_pattern 1 "_pdbx_sequence_pattern.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_sequence_pattern 1 "_pdbx_sequence_pattern.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_stereochemistry 1 "_pdbx_stereochemistry.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_stereochemistry 1 "_pdbx_stereochemistry.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_stereochemistry 1 "_pdbx_stereochemistry.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_stereochemistry 1 "_pdbx_stereochemistry.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_stereochemistry 1 "_pdbx_stereochemistry.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_stereochemistry 1 "_pdbx_stereochemistry.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_stereochemistry 1 "_pdbx_stereochemistry.label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_stereochemistry 1 "_pdbx_stereochemistry.label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_stereochemistry 2 "_pdbx_stereochemistry.label_atom_id_u" "_atom_site.label_atom_id" atom_site pdbx_stereochemistry 2 "_pdbx_stereochemistry.label_alt_id_u" "_atom_site.label_alt_id" atom_site pdbx_stereochemistry 3 "_pdbx_stereochemistry.label_atom_id_v" "_atom_site.label_atom_id" atom_site pdbx_stereochemistry 3 "_pdbx_stereochemistry.label_alt_id_v" "_atom_site.label_alt_id" atom_site pdbx_stereochemistry 4 "_pdbx_stereochemistry.label_atom_id_w" "_atom_site.label_atom_id" atom_site pdbx_stereochemistry 4 "_pdbx_stereochemistry.label_alt_id_w" "_atom_site.label_alt_id" atom_site pdbx_struct_biol_func 1 "_pdbx_struct_biol_func.biol_id" "_struct_biol.id" struct_biol pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_sugar_phosphate_geometry 1 "_pdbx_sugar_phosphate_geometry.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_sugar_phosphate_geometry 2 "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime" "_atom_site.label_comp_id" atom_site pdbx_sugar_phosphate_geometry 3 "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime" "_atom_site.label_comp_id" atom_site pdbx_summary_flags 1 "_pdbx_summary_flags.entry_id" "_entry.id" entry pdbx_view_category 1 "_pdbx_view_category.view_group_id" "_pdbx_view_category_group.view_group_id" pdbx_view_category_group pdbx_view_item 1 "_pdbx_view_item.category_id" "_pdbx_view_category.category_id" pdbx_view_category pdbx_virtual_angle 1 "_pdbx_virtual_angle.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_virtual_bond 1 "_pdbx_virtual_bond.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_virtual_torsion 1 "_pdbx_virtual_torsion.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_data_processing_cell 1 "_pdbx_data_processing_cell.entry_id" "_entry.id" entry pdbx_data_processing_detector 1 "_pdbx_data_processing_detector.entry_id" "_entry.id" entry pdbx_data_processing_reflns 1 "_pdbx_data_processing_reflns.entry_id" "_entry.id" entry pdbx_entity_name_instance 1 "_pdbx_entity_name_instance.name" "_pdbx_entity_name_taxonomy.name" pdbx_entity_name_taxonomy pdbx_entity_name_taxonomy 1 "_pdbx_entity_name_taxonomy.id" "_pdbx_entity_name_taxonomy_tree.id" pdbx_entity_name_taxonomy_tree pdbx_entity_name_taxonomy_tree 1 "_pdbx_entity_name_taxonomy_tree.id" "_pdbx_entity_name_taxonomy_tree.parent_id" pdbx_entity_name_taxonomy_tree pdbx_missing_atom_nonpoly 1 "_pdbx_missing_atom_nonpoly.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_missing_atom_nonpoly 1 "_pdbx_missing_atom_nonpoly.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_missing_atom_nonpoly 1 "_pdbx_missing_atom_nonpoly.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_missing_atom_nonpoly 1 "_pdbx_missing_atom_nonpoly.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_missing_atom_nonpoly 1 "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_missing_atom_nonpoly 1 "_pdbx_missing_atom_nonpoly.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_missing_atom_nonpoly 1 "_pdbx_missing_atom_nonpoly.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_missing_atom_poly 1 "_pdbx_missing_atom_poly.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_missing_atom_poly 1 "_pdbx_missing_atom_poly.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_missing_atom_poly 1 "_pdbx_missing_atom_poly.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_missing_atom_poly 1 "_pdbx_missing_atom_poly.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_missing_atom_poly 1 "_pdbx_missing_atom_poly.auth_PDB_insert_id" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_missing_atom_poly 1 "_pdbx_missing_atom_poly.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_missing_atom_poly 1 "_pdbx_missing_atom_poly.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_missing_atom_poly 1 "_pdbx_missing_atom_poly.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_post_process_details 1 "_pdbx_post_process_details.entry_id" "_entry.id" entry pdbx_post_process_status 1 "_pdbx_post_process_status.entry_id" "_entry.id" entry pdbx_rmch_outlier 1 "_pdbx_rmch_outlier.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_rmch_outlier 1 "_pdbx_rmch_outlier.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_rmch_outlier 1 "_pdbx_rmch_outlier.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_rmch_outlier 1 "_pdbx_rmch_outlier.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_rmch_outlier 1 "_pdbx_rmch_outlier.auth_PDB_insert_id" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_rmch_outlier 1 "_pdbx_rmch_outlier.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_rmch_outlier 1 "_pdbx_rmch_outlier.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_rmch_outlier 1 "_pdbx_rmch_outlier.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_struct_ncs_virus_gen 1 "_pdbx_struct_ncs_virus_gen.asym_id" "_struct_asym.id" struct_asym pdbx_struct_ncs_virus_gen 2 "_pdbx_struct_ncs_virus_gen.oper_id" "_struct_ncs_oper.id" struct_ncs_oper pdbx_val_angle 1 "_pdbx_val_angle.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_val_angle 1 "_pdbx_val_angle.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site pdbx_val_angle 1 "_pdbx_val_angle.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site pdbx_val_angle 1 "_pdbx_val_angle.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site pdbx_val_angle 1 "_pdbx_val_angle.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site pdbx_val_angle 1 "_pdbx_val_angle.auth_PDB_insert_id_1" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_angle 1 "_pdbx_val_angle.label_alt_id_1" "_atom_site.label_alt_id" atom_site pdbx_val_angle 1 "_pdbx_val_angle.label_asym_id_1" "_atom_site.label_asym_id" atom_site pdbx_val_angle 1 "_pdbx_val_angle.label_atom_id_1" "_atom_site.label_atom_id" atom_site pdbx_val_angle 1 "_pdbx_val_angle.label_comp_id_1" "_atom_site.label_comp_id" atom_site pdbx_val_angle 1 "_pdbx_val_angle.label_seq_id_1" "_atom_site.label_seq_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.auth_PDB_insert_id_2" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_angle 2 "_pdbx_val_angle.label_alt_id_2" "_atom_site.label_alt_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.label_asym_id_2" "_atom_site.label_asym_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.label_atom_id_2" "_atom_site.label_atom_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.label_comp_id_2" "_atom_site.label_comp_id" atom_site pdbx_val_angle 2 "_pdbx_val_angle.label_seq_id_2" "_atom_site.label_seq_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.auth_atom_id_3" "_atom_site.auth_atom_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.auth_asym_id_3" "_atom_site.auth_asym_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.auth_comp_id_3" "_atom_site.auth_comp_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.auth_seq_id_3" "_atom_site.auth_seq_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.auth_PDB_insert_id_3" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_angle 3 "_pdbx_val_angle.label_alt_id_3" "_atom_site.label_alt_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.label_asym_id_3" "_atom_site.label_asym_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.label_atom_id_3" "_atom_site.label_atom_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.label_comp_id_3" "_atom_site.label_comp_id" atom_site pdbx_val_angle 3 "_pdbx_val_angle.label_seq_id_3" "_atom_site.label_seq_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_val_bond 1 "_pdbx_val_bond.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.auth_PDB_insert_id_1" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_bond 1 "_pdbx_val_bond.label_alt_id_1" "_atom_site.label_alt_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.label_asym_id_1" "_atom_site.label_asym_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.label_atom_id_1" "_atom_site.label_atom_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.label_comp_id_1" "_atom_site.label_comp_id" atom_site pdbx_val_bond 1 "_pdbx_val_bond.label_seq_id_1" "_atom_site.label_seq_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.auth_PDB_insert_id_2" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_bond 2 "_pdbx_val_bond.label_alt_id_2" "_atom_site.label_alt_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.label_asym_id_2" "_atom_site.label_asym_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.label_atom_id_2" "_atom_site.label_atom_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.label_comp_id_2" "_atom_site.label_comp_id" atom_site pdbx_val_bond 2 "_pdbx_val_bond.label_seq_id_2" "_atom_site.label_seq_id" atom_site pdbx_val_chiral 1 "_pdbx_val_chiral.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_val_chiral 1 "_pdbx_val_chiral.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_val_chiral 1 "_pdbx_val_chiral.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_val_chiral 1 "_pdbx_val_chiral.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_val_chiral 1 "_pdbx_val_chiral.auth_PDB_insert_id" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_chiral 1 "_pdbx_val_chiral.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_val_chiral 1 "_pdbx_val_chiral.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_val_chiral 1 "_pdbx_val_chiral.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_val_contact 1 "_pdbx_val_contact.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.auth_PDB_insert_id_1" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_contact 1 "_pdbx_val_contact.label_alt_id_1" "_atom_site.label_alt_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.label_asym_id_1" "_atom_site.label_asym_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.label_atom_id_1" "_atom_site.label_atom_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.label_comp_id_1" "_atom_site.label_comp_id" atom_site pdbx_val_contact 1 "_pdbx_val_contact.label_seq_id_1" "_atom_site.label_seq_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.auth_PDB_insert_id_2" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_contact 2 "_pdbx_val_contact.label_alt_id_2" "_atom_site.label_alt_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.label_asym_id_2" "_atom_site.label_asym_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.label_atom_id_2" "_atom_site.label_atom_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.label_comp_id_2" "_atom_site.label_comp_id" atom_site pdbx_val_contact 2 "_pdbx_val_contact.label_seq_id_2" "_atom_site.label_seq_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.model_id" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.auth_PDB_insert_id_1" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_alt_id_1" "_atom_site.label_alt_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_asym_id_1" "_atom_site.label_asym_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_atom_id_1" "_atom_site.label_atom_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_comp_id_1" "_atom_site.label_comp_id" atom_site pdbx_val_sym_contact 1 "_pdbx_val_sym_contact.label_seq_id_1" "_atom_site.label_seq_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.auth_PDB_insert_id_2" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_alt_id_2" "_atom_site.label_alt_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_asym_id_2" "_atom_site.label_asym_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_atom_id_2" "_atom_site.label_atom_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_comp_id_2" "_atom_site.label_comp_id" atom_site pdbx_val_sym_contact 2 "_pdbx_val_sym_contact.label_seq_id_2" "_atom_site.label_seq_id" atom_site pdbx_family_prd_audit 1 "_pdbx_family_prd_audit.family_prd_id" "_pdbx_reference_molecule_family.family_prd_id" pdbx_reference_molecule_family pdbx_prd_audit 1 "_pdbx_prd_audit.prd_id" "_pdbx_reference_molecule.prd_id" pdbx_reference_molecule pdbx_reference_molecule_list 1 "_pdbx_reference_molecule_list.family_prd_id" "_pdbx_reference_molecule_family.family_prd_id" pdbx_reference_molecule_family pdbx_reference_molecule_annotation 1 "_pdbx_reference_molecule_annotation.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list pdbx_reference_molecule_annotation 1 "_pdbx_reference_molecule_annotation.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list pdbx_reference_molecule_details 1 "_pdbx_reference_molecule_details.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list pdbx_reference_molecule_details 1 "_pdbx_reference_molecule_details.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list pdbx_reference_molecule_synonyms 1 "_pdbx_reference_molecule_synonyms.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list pdbx_reference_molecule_synonyms 1 "_pdbx_reference_molecule_synonyms.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list pdbx_reference_entity_subcomponents 1 "_pdbx_reference_entity_subcomponents.prd_id" "_pdbx_reference_molecule.prd_id" pdbx_reference_molecule pdbx_reference_molecule_features 1 "_pdbx_reference_molecule_features.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list pdbx_reference_molecule_features 1 "_pdbx_reference_molecule_features.prd_id" "_pdbx_reference_molecule_list.prd_id" pdbx_reference_molecule_list pdbx_reference_molecule_related_structures 1 "_pdbx_reference_molecule_related_structures.family_prd_id" "_pdbx_reference_molecule_list.family_prd_id" pdbx_reference_molecule_list pdbx_reference_molecule_related_structures 2 "_pdbx_reference_molecule_related_structures.citation_id" "_citation.id" citation pdbx_reference_entity_list 1 "_pdbx_reference_entity_list.prd_id" "_pdbx_reference_molecule.prd_id" pdbx_reference_molecule pdbx_reference_entity_nonpoly 1 "_pdbx_reference_entity_nonpoly.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list pdbx_reference_entity_nonpoly 1 "_pdbx_reference_entity_nonpoly.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list pdbx_reference_entity_poly 1 "_pdbx_reference_entity_poly.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list pdbx_reference_entity_poly 1 "_pdbx_reference_entity_poly.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list pdbx_reference_entity_poly_seq 1 "_pdbx_reference_entity_poly_seq.prd_id" "_pdbx_reference_entity_poly.prd_id" pdbx_reference_entity_poly pdbx_reference_entity_poly_seq 1 "_pdbx_reference_entity_poly_seq.ref_entity_id" "_pdbx_reference_entity_poly.ref_entity_id" pdbx_reference_entity_poly pdbx_reference_entity_src_nat 1 "_pdbx_reference_entity_src_nat.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list pdbx_reference_entity_src_nat 1 "_pdbx_reference_entity_src_nat.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list pdbx_reference_entity_sequence 1 "_pdbx_reference_entity_sequence.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list pdbx_reference_entity_sequence 1 "_pdbx_reference_entity_sequence.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list pdbx_reference_entity_link 1 "_pdbx_reference_entity_link.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list pdbx_reference_entity_link 2 "_pdbx_reference_entity_link.ref_entity_id_1" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list pdbx_reference_entity_link 2 "_pdbx_reference_entity_link.component_1" "_pdbx_reference_entity_list.component_id" pdbx_reference_entity_list pdbx_reference_entity_link 3 "_pdbx_reference_entity_link.ref_entity_id_2" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list pdbx_reference_entity_link 3 "_pdbx_reference_entity_link.component_2" "_pdbx_reference_entity_list.component_id" pdbx_reference_entity_list pdbx_reference_entity_link 4 "_pdbx_reference_entity_link.entity_seq_num_1" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq pdbx_reference_entity_link 5 "_pdbx_reference_entity_link.entity_seq_num_2" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq pdbx_reference_entity_poly_link 1 "_pdbx_reference_entity_poly_link.prd_id" "_pdbx_reference_entity_poly.prd_id" pdbx_reference_entity_poly pdbx_reference_entity_poly_link 1 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly.ref_entity_id" pdbx_reference_entity_poly pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly_seq.ref_entity_id" pdbx_reference_entity_poly_seq pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.entity_seq_num_1" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq pdbx_reference_entity_poly_link 2 "_pdbx_reference_entity_poly_link.comp_id_1" "_pdbx_reference_entity_poly_seq.mon_id" pdbx_reference_entity_poly_seq pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly_seq.ref_entity_id" pdbx_reference_entity_poly_seq pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.entity_seq_num_2" "_pdbx_reference_entity_poly_seq.num" pdbx_reference_entity_poly_seq pdbx_reference_entity_poly_link 3 "_pdbx_reference_entity_poly_link.comp_id_2" "_pdbx_reference_entity_poly_seq.mon_id" pdbx_reference_entity_poly_seq pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.prd_id" "_pdbx_reference_entity_list.prd_id" pdbx_reference_entity_list pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_list.ref_entity_id" pdbx_reference_entity_list pdbx_reference_entity_poly_link 4 "_pdbx_reference_entity_poly_link.component_id" "_pdbx_reference_entity_list.component_id" pdbx_reference_entity_list pdbx_molecule 1 "_pdbx_molecule.asym_id" "_struct_asym.id" struct_asym pdbx_distant_solvent_atoms 1 "_pdbx_distant_solvent_atoms.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_distant_solvent_atoms 2 "_pdbx_distant_solvent_atoms.auth_comp_id" "_chem_comp.id" chem_comp pdbx_distant_solvent_atoms 3 "_pdbx_distant_solvent_atoms.label_comp_id" "_chem_comp.id" chem_comp pdbx_distant_solvent_atoms 4 "_pdbx_distant_solvent_atoms.label_asym_id" "_struct_asym.id" struct_asym pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_asym_id_1" "_atom_site.auth_asym_id" atom_site pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_atom_id_1" "_atom_site.auth_atom_id" atom_site pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_comp_id_1" "_atom_site.auth_comp_id" atom_site pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.auth_seq_id_1" "_atom_site.auth_seq_id" atom_site pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.PDB_ins_code_1" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_validate_polymer_linkage 1 "_pdbx_validate_polymer_linkage.label_alt_id_1" "_atom_site.label_alt_id" atom_site pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_atom_id_2" "_atom_site.auth_atom_id" atom_site pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_asym_id_2" "_atom_site.auth_asym_id" atom_site pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_comp_id_2" "_atom_site.auth_comp_id" atom_site pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.auth_seq_id_2" "_atom_site.auth_seq_id" atom_site pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.PDB_ins_code_2" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_validate_polymer_linkage 2 "_pdbx_validate_polymer_linkage.label_alt_id_2" "_atom_site.label_alt_id" atom_site pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1" "_chem_comp_atom.pdbx_component_entity_id" chem_comp_atom pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1" "_chem_comp_atom.pdbx_component_atom_id" chem_comp_atom pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1" "_chem_comp_atom.pdbx_component_comp_id" chem_comp_atom pdbx_chem_comp_subcomponent_struct_conn 1 "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1" "_chem_comp_atom.pdbx_residue_numbering" chem_comp_atom pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2" "_chem_comp_atom.pdbx_component_atom_id" chem_comp_atom pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2" "_chem_comp_atom.pdbx_component_entity_id" chem_comp_atom pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2" "_chem_comp_atom.pdbx_component_comp_id" chem_comp_atom pdbx_chem_comp_subcomponent_struct_conn 2 "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2" "_chem_comp_atom.pdbx_residue_numbering" chem_comp_atom pdbx_chem_comp_subcomponent_entity_list 1 "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id" "_chem_comp.id" chem_comp pdbx_chem_comp_synonyms 1 "_pdbx_chem_comp_synonyms.comp_id" "_chem_comp.id" chem_comp pdbx_struct_special_symmetry 1 "_pdbx_struct_special_symmetry.auth_comp_id" "_chem_comp.id" chem_comp pdbx_struct_special_symmetry 1 "_pdbx_struct_special_symmetry.label_comp_id" "_chem_comp.id" chem_comp pdbx_struct_special_symmetry 2 "_pdbx_struct_special_symmetry.label_asym_id" "_struct_asym.id" struct_asym pdbx_struct_special_symmetry 3 "_pdbx_struct_special_symmetry.PDB_model_num" "_atom_site.pdbx_PDB_model_num" atom_site pdbx_nmr_chem_shift_experiment 1 "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list pdbx_nmr_chem_shift_software 1 "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list pdbx_nmr_spectral_dim 1 "_pdbx_nmr_spectral_dim.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id" pdbx_nmr_spectral_peak_list pdbx_nmr_spectral_peak_software 1 "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id" pdbx_nmr_spectral_peak_list pdbx_nmr_systematic_chem_shift_offset 1 "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list pdbx_entity_poly_comp_link_list 1 "_pdbx_entity_poly_comp_link_list.atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom pdbx_entity_poly_comp_link_list 2 "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1" "_chem_comp_atom.atom_id" chem_comp_atom pdbx_entity_poly_comp_link_list 3 "_pdbx_entity_poly_comp_link_list.atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom pdbx_entity_poly_comp_link_list 4 "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2" "_chem_comp_atom.atom_id" chem_comp_atom pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.entity_id" "_entity_poly_seq.entity_id" entity_poly_seq pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.entity_comp_num_1" "_entity_poly_seq.num" entity_poly_seq pdbx_entity_poly_comp_link_list 5 "_pdbx_entity_poly_comp_link_list.comp_id_1" "_entity_poly_seq.mon_id" entity_poly_seq pdbx_entity_poly_comp_link_list 6 "_pdbx_entity_poly_comp_link_list.entity_comp_num_2" "_entity_poly_seq.num" entity_poly_seq pdbx_entity_poly_comp_link_list 6 "_pdbx_entity_poly_comp_link_list.comp_id_2" "_entity_poly_seq.mon_id" entity_poly_seq pdbx_linked_entity_instance_list 1 "_pdbx_linked_entity_instance_list.linked_entity_id" "_pdbx_linked_entity.linked_entity_id" pdbx_linked_entity pdbx_linked_entity_instance_list 2 "_pdbx_linked_entity_instance_list.asym_id" "_struct_asym.id" struct_asym pdbx_linked_entity_link_list 1 "_pdbx_linked_entity_link_list.entity_seq_num_1" "_entity_poly_seq.num" entity_poly_seq pdbx_linked_entity_link_list 2 "_pdbx_linked_entity_link_list.entity_seq_num_2" "_entity_poly_seq.num" entity_poly_seq pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.linked_entity_id" "_pdbx_linked_entity_list.linked_entity_id" pdbx_linked_entity_list pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.entity_id_1" "_pdbx_linked_entity_list.entity_id" pdbx_linked_entity_list pdbx_linked_entity_link_list 3 "_pdbx_linked_entity_link_list.component_1" "_pdbx_linked_entity_list.component_id" pdbx_linked_entity_list pdbx_linked_entity_link_list 4 "_pdbx_linked_entity_link_list.entity_id_2" "_pdbx_linked_entity_list.entity_id" pdbx_linked_entity_list pdbx_linked_entity_link_list 4 "_pdbx_linked_entity_link_list.component_2" "_pdbx_linked_entity_list.component_id" pdbx_linked_entity_list pdbx_linked_entity_list 1 "_pdbx_linked_entity_list.entity_id" "_entity.id" entity pdbx_linked_entity_list 2 "_pdbx_linked_entity_list.linked_entity_id" "_pdbx_linked_entity.linked_entity_id" pdbx_linked_entity pdbx_point_symmetry_depositor_info 1 "_pdbx_point_symmetry_depositor_info.entry_id" "_entry.id" entry pdbx_reference_linked_entity_comp_link 1 "_pdbx_reference_linked_entity_comp_link.linked_entity_id" "_pdbx_reference_linked_entity_comp_list.linked_entity_id" pdbx_reference_linked_entity_comp_list pdbx_reference_linked_entity_comp_link 1 "_pdbx_reference_linked_entity_comp_link.list_id_1" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list pdbx_reference_linked_entity_comp_link 2 "_pdbx_reference_linked_entity_comp_link.list_id_2" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list pdbx_reference_linked_entity_comp_list 1 "_pdbx_reference_linked_entity_comp_list.linked_entity_id" "_pdbx_reference_linked_entity.id" pdbx_reference_linked_entity pdbx_reference_linked_entity_link 1 "_pdbx_reference_linked_entity_link.linked_entity_id" "_pdbx_reference_linked_entity_comp_list.linked_entity_id" pdbx_reference_linked_entity_comp_list pdbx_reference_linked_entity_link 1 "_pdbx_reference_linked_entity_link.from_list_id" "_pdbx_reference_linked_entity_comp_list.list_id" pdbx_reference_linked_entity_comp_list pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_alt_id" "_atom_site.label_alt_id" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_asym_id" "_atom_site.label_asym_id" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_atom_id" "_atom_site.label_atom_id" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_comp_id" "_atom_site.label_comp_id" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.label_seq_id" "_atom_site.label_seq_id" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.PDB_ins_code" "_atom_site.pdbx_PDB_ins_code" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.auth_asym_id" "_atom_site.auth_asym_id" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.auth_atom_id" "_atom_site.auth_atom_id" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.auth_comp_id" "_atom_site.auth_comp_id" atom_site pdbx_solvent_atom_site_mapping 1 "_pdbx_solvent_atom_site_mapping.auth_seq_id" "_atom_site.auth_seq_id" atom_site pdbx_helical_symmetry_depositor_info 1 "_pdbx_helical_symmetry_depositor_info.entry_id" "_entry.id" entry pdbx_entity_branch_descriptor 1 "_pdbx_entity_branch_descriptor.entity_id" "_entity.id" entity struct_ref_seq 3 "_struct_ref_seq.seq_align_beg" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme struct_ref_seq 3 "_struct_ref_seq.pdbx_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme struct_ref_seq 3 "_struct_ref_seq.pdbx_auth_seq_align_beg" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme struct_ref_seq 3 "_struct_ref_seq.pdbx_seq_align_beg_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme struct_ref_seq 4 "_struct_ref_seq.pdbx_strand_id" "_pdbx_poly_seq_scheme.pdb_strand_id" pdbx_poly_seq_scheme struct_ref_seq 4 "_struct_ref_seq.seq_align_end" "_pdbx_poly_seq_scheme.seq_id" pdbx_poly_seq_scheme struct_ref_seq 4 "_struct_ref_seq.pdbx_auth_seq_align_end" "_pdbx_poly_seq_scheme.pdb_seq_num" pdbx_poly_seq_scheme struct_ref_seq 4 "_struct_ref_seq.pdbx_seq_align_end_ins_code" "_pdbx_poly_seq_scheme.pdb_ins_code" pdbx_poly_seq_scheme struct_ref_seq 5 "_struct_ref_seq.ref_id" "_struct_ref.id" struct_ref ## save_atom_site _category.description ; Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions. The data items for describing anisotropic atomic displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category. wwPDB recommends wwPDB-assigned residue number, residue ID, and chain ID, _atom_site.auth_seq_id _atom_site.auth_comp_id, and _atom_site.auth_asym_id, respectively, to be used for publication materials. ; _category.id atom_site _category.mandatory_code no # _category_key.name "_atom_site.id" # loop_ _category_group.id inclusive_group atom_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.auth_seq_id _atom_site.id ATOM N N VAL A 11 . 25.369 30.691 11.795 1.00 17.93 . 11 1 ATOM C CA VAL A 11 . 25.970 31.965 12.332 1.00 17.75 . 11 2 ATOM C C VAL A 11 . 25.569 32.010 13.808 1.00 17.83 . 11 3 ATOM O O VAL A 11 . 24.735 31.190 14.167 1.00 17.53 . 11 4 ATOM C CB VAL A 11 . 25.379 33.146 11.540 1.00 17.66 . 11 5 ATOM C CG1 VAL A 11 . 25.584 33.034 10.030 1.00 18.86 . 11 6 ATOM C CG2 VAL A 11 . 23.933 33.309 11.872 1.00 17.12 . 11 7 ATOM N N THR A 12 . 26.095 32.930 14.590 1.00 18.97 4 12 8 ATOM C CA THR A 12 . 25.734 32.995 16.032 1.00 19.80 4 12 9 ATOM C C THR A 12 . 24.695 34.106 16.113 1.00 20.92 4 12 10 ATOM O O THR A 12 . 24.869 35.118 15.421 1.00 21.84 4 12 11 ATOM C CB THR A 12 . 26.911 33.346 17.018 1.00 20.51 4 12 12 ATOM O OG1 THR A 12 3 27.946 33.921 16.183 0.50 20.29 4 12 13 ATOM O OG1 THR A 12 4 27.769 32.142 17.103 0.50 20.59 4 12 14 ATOM C CG2 THR A 12 3 27.418 32.181 17.878 0.50 20.47 4 12 15 ATOM C CG2 THR A 12 4 26.489 33.778 18.426 0.50 20.00 4 12 16 ATOM N N ILE A 13 . 23.664 33.855 16.884 1.00 22.08 . 13 17 ATOM C CA ILE A 13 . 22.623 34.850 17.093 1.00 23.44 . 13 18 ATOM C C ILE A 13 . 22.657 35.113 18.610 1.00 25.77 . 13 19 ATOM O O ILE A 13 . 23.123 34.250 19.406 1.00 26.28 . 13 20 ATOM C CB ILE A 13 . 21.236 34.463 16.492 1.00 22.67 . 13 21 ATOM C CG1 ILE A 13 . 20.478 33.469 17.371 1.00 22.14 . 13 22 ATOM C CG2 ILE A 13 . 21.357 33.986 15.016 1.00 21.75 . 13 23 # - - - - data truncated for brevity - - - - HETATM C C1 APS C . 1 4.171 29.012 7.116 0.58 17.27 1 300 101 HETATM C C2 APS C . 1 4.949 27.758 6.793 0.58 16.95 1 300 102 HETATM O O3 APS C . 1 4.800 26.678 7.393 0.58 16.85 1 300 103 HETATM N N4 APS C . 1 5.930 27.841 5.869 0.58 16.43 1 300 104 # - - - - data truncated for brevity - - - - ; # save_ # save__atom_site.aniso_B[1][1] _item_description.description ; The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site.aniso_B[1][1]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[1][1]_esd" associated_esd "_atom_site.aniso_U[1][1]" conversion_constant "_atom_site_anisotrop.U[1][1]" conversion_constant "_atom_site.aniso_U[1][1]" alternate_exclusive "_atom_site_anisotrop.B[1][1]" alternate_exclusive "_atom_site_anisotrop.U[1][1]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[1][1]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][1]. ; # _item.name "_atom_site.aniso_B[1][1]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[1][1]" associated_value "_atom_site.aniso_U[1][1]_esd" conversion_constant "_atom_site_anisotrop.U[1][1]_esd" conversion_constant "_atom_site.aniso_U[1][1]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[1][2] _item_description.description ; The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site.aniso_B[1][2]" _item.category_id atom_site _item.mandatory_code no # _pdbx_item_description.name "_refine.aniso_B[1][2]" _pdbx_item_description.description "The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure" # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[1][2]_esd" associated_esd "_atom_site.aniso_U[1][2]" conversion_constant "_atom_site_anisotrop.U[1][2]" conversion_constant "_atom_site.aniso_U[1][2]" alternate_exclusive "_atom_site_anisotrop.B[1][2]" alternate_exclusive "_atom_site_anisotrop.U[1][2]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[1][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][2]. ; # _item.name "_atom_site.aniso_B[1][2]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[1][2]" associated_value "_atom_site.aniso_U[1][2]_esd" conversion_constant "_atom_site_anisotrop.U[1][2]_esd" conversion_constant "_atom_site.aniso_U[1][2]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[1][3] _item_description.description ; The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site.aniso_B[1][3]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[1][3]_esd" associated_esd "_atom_site.aniso_U[1][3]" conversion_constant "_atom_site_anisotrop.U[1][3]" conversion_constant "_atom_site.aniso_U[1][3]" alternate_exclusive "_atom_site_anisotrop.B[1][3]" alternate_exclusive "_atom_site_anisotrop.U[1][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[1][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][3]. ; # _item.name "_atom_site.aniso_B[1][3]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[1][3]" associated_value "_atom_site.aniso_U[1][3]_esd" conversion_constant "_atom_site_anisotrop.U[1][3]_esd" conversion_constant "_atom_site.aniso_U[1][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[2][2] _item_description.description ; The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site.aniso_B[2][2]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[2][2]_esd" associated_esd "_atom_site.aniso_U[2][2]" conversion_constant "_atom_site_anisotrop.U[2][2]" conversion_constant "_atom_site.aniso_U[2][2]" alternate_exclusive "_atom_site_anisotrop.B[2][2]" alternate_exclusive "_atom_site_anisotrop.U[2][2]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[2][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][2]. ; # _item.name "_atom_site.aniso_B[2][2]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[2][2]" associated_value "_atom_site.aniso_U[2][2]_esd" conversion_constant "_atom_site_anisotrop.U[2][2]_esd" conversion_constant "_atom_site.aniso_U[2][2]_esd" alternate_exclusive "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[2][3] _item_description.description ; The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site.aniso_B[2][3]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[2][3]_esd" associated_esd "_atom_site.aniso_U[2][3]" conversion_constant "_atom_site_anisotrop.U[2][3]" conversion_constant "_atom_site.aniso_U[2][3]" alternate_exclusive "_atom_site_anisotrop.B[2][3]" alternate_exclusive "_atom_site_anisotrop.U[2][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[2][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][3]. ; # _item.name "_atom_site.aniso_B[2][3]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[2][3]" associated_value "_atom_site.aniso_U[2][3]_esd" conversion_constant "_atom_site_anisotrop.U[2][3]_esd" conversion_constant "_atom_site.aniso_U[2][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[3][3] _item_description.description ; The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site.aniso_B[3][3]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[3][3]_esd" associated_esd "_atom_site.aniso_U[3][3]" conversion_constant "_atom_site_anisotrop.U[3][3]" conversion_constant "_atom_site.aniso_U[3][3]" alternate_exclusive "_atom_site_anisotrop.B[3][3]" alternate_exclusive "_atom_site_anisotrop.U[3][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_B[3][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[3][3]. ; # _item.name "_atom_site.aniso_B[3][3]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_B[3][3]" associated_value "_atom_site.aniso_U[3][3]_esd" conversion_constant "_atom_site_anisotrop.U[3][3]_esd" conversion_constant "_atom_site.aniso_U[3][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.aniso_ratio _item_description.description ; Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. ; # _item.name "_atom_site.aniso_ratio" _item.category_id atom_site _item.mandatory_code no # _item_related.related_name "_atom_site_anisotrop.ratio" _item_related.function_code alternate_exclusive # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__atom_site.aniso_U[1][1] _item_description.description ; The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site.aniso_U[1][1]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[1][1]_esd" associated_esd "_atom_site.aniso_B[1][1]" conversion_constant "_atom_site_anisotrop.B[1][1]" conversion_constant "_atom_site.aniso_B[1][1]" alternate_exclusive "_atom_site_anisotrop.B[1][1]" alternate_exclusive "_atom_site_anisotrop.U[1][1]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[1][1]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][1]. ; # _item.name "_atom_site.aniso_U[1][1]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[1][1]" associated_value "_atom_site.aniso_B[1][1]_esd" conversion_constant "_atom_site_anisotrop.B[1][1]_esd" conversion_constant "_atom_site.aniso_B[1][1]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[1][2] _item_description.description ; The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site.aniso_U[1][2]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[1][2]_esd" associated_esd "_atom_site.aniso_B[1][2]" conversion_constant "_atom_site_anisotrop.B[1][2]" conversion_constant "_atom_site.aniso_B[1][2]" alternate_exclusive "_atom_site_anisotrop.B[1][2]" alternate_exclusive "_atom_site_anisotrop.U[1][2]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[1][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][2]. ; # _item.name "_atom_site.aniso_U[1][2]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[1][2]" associated_value "_atom_site.aniso_B[1][2]_esd" conversion_constant "_atom_site_anisotrop.B[1][2]_esd" conversion_constant "_atom_site.aniso_B[1][2]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[1][3] _item_description.description ; The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site.aniso_U[1][3]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[1][3]_esd" associated_esd "_atom_site.aniso_B[1][3]" conversion_constant "_atom_site_anisotrop.B[1][3]" conversion_constant "_atom_site.aniso_B[1][3]" alternate_exclusive "_atom_site_anisotrop.B[1][3]" alternate_exclusive "_atom_site_anisotrop.U[1][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[1][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][3]. ; # _item.name "_atom_site.aniso_U[1][3]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[1][3]" associated_value "_atom_site.aniso_B[1][3]_esd" conversion_constant "_atom_site_anisotrop.B[1][3]_esd" conversion_constant "_atom_site.aniso_B[1][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[2][2] _item_description.description ; The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site.aniso_U[2][2]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[2][2]_esd" associated_esd "_atom_site.aniso_B[2][2]" conversion_constant "_atom_site_anisotrop.B[2][2]" conversion_constant "_atom_site.aniso_B[2][2]" alternate_exclusive "_atom_site_anisotrop.B[2][2]" alternate_exclusive "_atom_site_anisotrop.U[2][2]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[2][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][2]. ; # _item.name "_atom_site.aniso_U[2][2]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[2][2]" associated_value "_atom_site.aniso_B[2][2]_esd" conversion_constant "_atom_site_anisotrop.B[2][2]_esd" conversion_constant "_atom_site.aniso_B[2][2]_esd" alternate_exclusive "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[2][3] _item_description.description ; The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site.aniso_U[2][3]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[2][3]_esd" associated_esd "_atom_site.aniso_B[2][3]" conversion_constant "_atom_site_anisotrop.B[2][3]" conversion_constant "_atom_site.aniso_B[2][3]" alternate_exclusive "_atom_site_anisotrop.B[2][3]" alternate_exclusive "_atom_site_anisotrop.U[2][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[2][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][3]. ; # _item.name "_atom_site.aniso_U[2][3]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[2][3]" associated_value "_atom_site.aniso_B[2][3]_esd" conversion_constant "_atom_site_anisotrop.B[2][3]_esd" conversion_constant "_atom_site.aniso_B[2][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[3][3] _item_description.description ; The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site.aniso_U[3][3]" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[3][3]_esd" associated_esd "_atom_site.aniso_B[3][3]" conversion_constant "_atom_site_anisotrop.B[3][3]" conversion_constant "_atom_site.aniso_B[3][3]" alternate_exclusive "_atom_site_anisotrop.B[3][3]" alternate_exclusive "_atom_site_anisotrop.U[3][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site.aniso_U[3][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[3][3]. ; # _item.name "_atom_site.aniso_U[3][3]_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.aniso_U[3][3]" associated_value "_atom_site.aniso_B[3][3]_esd" conversion_constant "_atom_site_anisotrop.B[3][3]_esd" conversion_constant "_atom_site.aniso_B[3][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site.attached_hydrogens _item_description.description ; The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given. ; # _item.name "_atom_site.attached_hydrogens" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_attached_hydrogens" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 8 8 8 0 0 0 # _item_type.code int # loop_ _item_examples.case _item_examples.detail 2 "water oxygen" 1 "hydroxyl oxygen" 4 "ammonium nitrogen" # save_ # save__atom_site.auth_asym_id _item_description.description ; An alternative identifier for _atom_site.label_asym_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; # loop_ _item.name _item.category_id _item.mandatory_code "_atom_site.auth_asym_id" atom_site yes "_geom_angle.atom_site_auth_asym_id_1" geom_angle no "_geom_angle.atom_site_auth_asym_id_2" geom_angle no "_geom_angle.atom_site_auth_asym_id_3" geom_angle no "_geom_bond.atom_site_auth_asym_id_1" geom_bond no "_geom_bond.atom_site_auth_asym_id_2" geom_bond no "_geom_contact.atom_site_auth_asym_id_1" geom_contact no "_geom_contact.atom_site_auth_asym_id_2" geom_contact no "_geom_hbond.atom_site_auth_asym_id_A" geom_hbond no "_geom_hbond.atom_site_auth_asym_id_D" geom_hbond no "_geom_hbond.atom_site_auth_asym_id_H" geom_hbond no "_geom_torsion.atom_site_auth_asym_id_1" geom_torsion no "_geom_torsion.atom_site_auth_asym_id_2" geom_torsion no "_geom_torsion.atom_site_auth_asym_id_3" geom_torsion no "_geom_torsion.atom_site_auth_asym_id_4" geom_torsion no "_struct_conf.beg_auth_asym_id" struct_conf no "_struct_conf.end_auth_asym_id" struct_conf no "_struct_conn.ptnr1_auth_asym_id" struct_conn no "_struct_conn.ptnr2_auth_asym_id" struct_conn no "_struct_mon_nucl.auth_asym_id" struct_mon_nucl no "_struct_mon_prot.auth_asym_id" struct_mon_prot no "_struct_mon_prot_cis.auth_asym_id" struct_mon_prot_cis no "_struct_sheet_range.beg_auth_asym_id" struct_sheet_range no "_struct_sheet_range.end_auth_asym_id" struct_sheet_range no "_struct_site_gen.auth_asym_id" struct_site_gen no # loop_ _item_linked.child_name _item_linked.parent_name "_geom_angle.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" "_geom_angle.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" "_geom_angle.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id" "_geom_bond.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" "_geom_bond.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" "_geom_contact.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" "_geom_contact.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" "_geom_hbond.atom_site_auth_asym_id_A" "_atom_site.auth_asym_id" "_geom_hbond.atom_site_auth_asym_id_D" "_atom_site.auth_asym_id" "_geom_hbond.atom_site_auth_asym_id_H" "_atom_site.auth_asym_id" "_geom_torsion.atom_site_auth_asym_id_1" "_atom_site.auth_asym_id" "_geom_torsion.atom_site_auth_asym_id_2" "_atom_site.auth_asym_id" "_geom_torsion.atom_site_auth_asym_id_3" "_atom_site.auth_asym_id" "_geom_torsion.atom_site_auth_asym_id_4" "_atom_site.auth_asym_id" "_struct_conf.beg_auth_asym_id" "_atom_site.auth_asym_id" "_struct_conf.end_auth_asym_id" "_atom_site.auth_asym_id" "_struct_conn.ptnr1_auth_asym_id" "_atom_site.auth_asym_id" "_struct_conn.ptnr2_auth_asym_id" "_atom_site.auth_asym_id" "_struct_mon_nucl.auth_asym_id" "_atom_site.auth_asym_id" "_struct_mon_prot.auth_asym_id" "_atom_site.auth_asym_id" "_struct_mon_prot_cis.auth_asym_id" "_atom_site.auth_asym_id" "_struct_sheet_range.beg_auth_asym_id" "_atom_site.auth_asym_id" "_struct_sheet_range.end_auth_asym_id" "_atom_site.auth_asym_id" "_struct_site_gen.auth_asym_id" "_atom_site.auth_asym_id" # _item_sub_category.id mm_atom_site_auth_label # _item_type.code code # save_ # save__atom_site.auth_atom_id _item_description.description ; An alternative identifier for _atom_site.label_atom_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; # loop_ _item.name _item.category_id _item.mandatory_code "_atom_site.auth_atom_id" atom_site no "_geom_angle.atom_site_auth_atom_id_1" geom_angle no "_geom_angle.atom_site_auth_atom_id_2" geom_angle no "_geom_angle.atom_site_auth_atom_id_3" geom_angle no "_geom_bond.atom_site_auth_atom_id_1" geom_bond no "_geom_bond.atom_site_auth_atom_id_2" geom_bond no "_geom_contact.atom_site_auth_atom_id_1" geom_contact no "_geom_contact.atom_site_auth_atom_id_2" geom_contact no "_geom_hbond.atom_site_auth_atom_id_A" geom_hbond no "_geom_hbond.atom_site_auth_atom_id_D" geom_hbond no "_geom_hbond.atom_site_auth_atom_id_H" geom_hbond no "_geom_torsion.atom_site_auth_atom_id_1" geom_torsion no "_geom_torsion.atom_site_auth_atom_id_2" geom_torsion no "_geom_torsion.atom_site_auth_atom_id_3" geom_torsion no "_geom_torsion.atom_site_auth_atom_id_4" geom_torsion no "_struct_conn.ptnr1_auth_atom_id" struct_conn no "_struct_conn.ptnr2_auth_atom_id" struct_conn no "_struct_sheet_hbond.range_1_beg_auth_atom_id" struct_sheet_hbond no "_struct_sheet_hbond.range_1_end_auth_atom_id" struct_sheet_hbond no "_struct_sheet_hbond.range_2_beg_auth_atom_id" struct_sheet_hbond no "_struct_sheet_hbond.range_2_end_auth_atom_id" struct_sheet_hbond no "_struct_site_gen.auth_atom_id" struct_site_gen no # loop_ _item_linked.child_name _item_linked.parent_name "_geom_angle.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" "_geom_angle.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" "_geom_angle.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id" "_geom_bond.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" "_geom_bond.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" "_geom_contact.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" "_geom_contact.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" "_geom_hbond.atom_site_auth_atom_id_A" "_atom_site.auth_atom_id" "_geom_hbond.atom_site_auth_atom_id_D" "_atom_site.auth_atom_id" "_geom_hbond.atom_site_auth_atom_id_H" "_atom_site.auth_atom_id" "_geom_torsion.atom_site_auth_atom_id_1" "_atom_site.auth_atom_id" "_geom_torsion.atom_site_auth_atom_id_2" "_atom_site.auth_atom_id" "_geom_torsion.atom_site_auth_atom_id_3" "_atom_site.auth_atom_id" "_geom_torsion.atom_site_auth_atom_id_4" "_atom_site.auth_atom_id" "_struct_conn.ptnr1_auth_atom_id" "_atom_site.auth_atom_id" "_struct_conn.ptnr2_auth_atom_id" "_atom_site.auth_atom_id" "_struct_sheet_hbond.range_1_beg_auth_atom_id" "_atom_site.auth_atom_id" "_struct_sheet_hbond.range_1_end_auth_atom_id" "_atom_site.auth_atom_id" "_struct_sheet_hbond.range_2_beg_auth_atom_id" "_atom_site.auth_atom_id" "_struct_sheet_hbond.range_2_end_auth_atom_id" "_atom_site.auth_atom_id" "_struct_site_gen.auth_atom_id" "_atom_site.auth_atom_id" # _item_sub_category.id mm_atom_site_auth_label # _item_type.code atcode # save_ # save__atom_site.auth_comp_id _item_description.description ; An alternative identifier for _atom_site.label_comp_id that may be provided by an author in order to match the identification used in the publication that describes the structure. ; # loop_ _item.name _item.category_id _item.mandatory_code "_atom_site.auth_comp_id" atom_site no "_geom_angle.atom_site_auth_comp_id_1" geom_angle no "_geom_angle.atom_site_auth_comp_id_2" geom_angle no "_geom_angle.atom_site_auth_comp_id_3" geom_angle no "_geom_bond.atom_site_auth_comp_id_1" geom_bond no "_geom_bond.atom_site_auth_comp_id_2" geom_bond no "_geom_contact.atom_site_auth_comp_id_1" geom_contact no "_geom_contact.atom_site_auth_comp_id_2" geom_contact no "_geom_hbond.atom_site_auth_comp_id_A" geom_hbond no "_geom_hbond.atom_site_auth_comp_id_D" geom_hbond no "_geom_hbond.atom_site_auth_comp_id_H" geom_hbond no "_geom_torsion.atom_site_auth_comp_id_1" geom_torsion no "_geom_torsion.atom_site_auth_comp_id_2" geom_torsion no "_geom_torsion.atom_site_auth_comp_id_3" geom_torsion no "_geom_torsion.atom_site_auth_comp_id_4" geom_torsion no "_struct_conf.beg_auth_comp_id" struct_conf no "_struct_conf.end_auth_comp_id" struct_conf no "_struct_conn.ptnr1_auth_comp_id" struct_conn no "_struct_conn.ptnr2_auth_comp_id" struct_conn no "_struct_mon_nucl.auth_comp_id" struct_mon_nucl no "_struct_mon_prot.auth_comp_id" struct_mon_prot no "_struct_mon_prot_cis.auth_comp_id" struct_mon_prot_cis no "_struct_sheet_range.beg_auth_comp_id" struct_sheet_range no "_struct_sheet_range.end_auth_comp_id" struct_sheet_range no "_struct_site_gen.auth_comp_id" struct_site_gen no # loop_ _item_linked.child_name _item_linked.parent_name "_geom_angle.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" "_geom_angle.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" "_geom_angle.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id" "_geom_bond.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" "_geom_bond.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" "_geom_contact.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" "_geom_contact.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" "_geom_hbond.atom_site_auth_comp_id_A" "_atom_site.auth_comp_id" "_geom_hbond.atom_site_auth_comp_id_D" "_atom_site.auth_comp_id" "_geom_hbond.atom_site_auth_comp_id_H" "_atom_site.auth_comp_id" "_geom_torsion.atom_site_auth_comp_id_1" "_atom_site.auth_comp_id" "_geom_torsion.atom_site_auth_comp_id_2" "_atom_site.auth_comp_id" "_geom_torsion.atom_site_auth_comp_id_3" "_atom_site.auth_comp_id" "_geom_torsion.atom_site_auth_comp_id_4" "_atom_site.auth_comp_id" "_struct_conf.beg_auth_comp_id" "_atom_site.auth_comp_id" "_struct_conf.end_auth_comp_id" "_atom_site.auth_comp_id" "_struct_conn.ptnr1_auth_comp_id" "_atom_site.auth_comp_id" "_struct_conn.ptnr2_auth_comp_id" "_atom_site.auth_comp_id" "_struct_mon_nucl.auth_comp_id" "_atom_site.auth_comp_id" "_struct_mon_prot.auth_comp_id" "_atom_site.auth_comp_id" "_struct_mon_prot_cis.auth_comp_id" "_atom_site.auth_comp_id" "_struct_sheet_range.beg_auth_comp_id" "_atom_site.auth_comp_id" "_struct_sheet_range.end_auth_comp_id" "_atom_site.auth_comp_id" "_struct_site_gen.auth_comp_id" "_atom_site.auth_comp_id" # _item_sub_category.id mm_atom_site_auth_label # _item_type.code code # save_ # save__atom_site.auth_seq_id _item_description.description ; An alternative identifier for _atom_site.label_seq_id that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of _atom_site.label_seq_id. The value of _atom_site.label_seq_id is required to be a sequential list of positive integers. The author may assign values to _atom_site.auth_seq_id in any desired way. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may be used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure. ; # loop_ _item.name _item.category_id _item.mandatory_code "_atom_site.auth_seq_id" atom_site no "_geom_angle.atom_site_auth_seq_id_1" geom_angle no "_geom_angle.atom_site_auth_seq_id_2" geom_angle no "_geom_angle.atom_site_auth_seq_id_3" geom_angle no "_geom_bond.atom_site_auth_seq_id_1" geom_bond no "_geom_bond.atom_site_auth_seq_id_2" geom_bond no "_geom_contact.atom_site_auth_seq_id_1" geom_contact no "_geom_contact.atom_site_auth_seq_id_2" geom_contact no "_geom_hbond.atom_site_auth_seq_id_A" geom_hbond no "_geom_hbond.atom_site_auth_seq_id_D" geom_hbond no "_geom_hbond.atom_site_auth_seq_id_H" geom_hbond no "_geom_torsion.atom_site_auth_seq_id_1" geom_torsion no "_geom_torsion.atom_site_auth_seq_id_2" geom_torsion no "_geom_torsion.atom_site_auth_seq_id_3" geom_torsion no "_geom_torsion.atom_site_auth_seq_id_4" geom_torsion no "_struct_conf.beg_auth_seq_id" struct_conf no "_struct_conf.end_auth_seq_id" struct_conf no "_struct_conn.ptnr1_auth_seq_id" struct_conn no "_struct_conn.ptnr2_auth_seq_id" struct_conn no "_struct_mon_nucl.auth_seq_id" struct_mon_nucl no "_struct_mon_prot.auth_seq_id" struct_mon_prot no "_struct_mon_prot_cis.auth_seq_id" struct_mon_prot_cis no "_struct_sheet_hbond.range_1_beg_auth_seq_id" struct_sheet_hbond no "_struct_sheet_hbond.range_1_end_auth_seq_id" struct_sheet_hbond no "_struct_sheet_hbond.range_2_beg_auth_seq_id" struct_sheet_hbond no "_struct_sheet_hbond.range_2_end_auth_seq_id" struct_sheet_hbond no "_struct_sheet_range.beg_auth_seq_id" struct_sheet_range no "_struct_sheet_range.end_auth_seq_id" struct_sheet_range no "_struct_site_gen.auth_seq_id" struct_site_gen no # loop_ _item_linked.child_name _item_linked.parent_name "_geom_angle.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" "_geom_angle.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" "_geom_angle.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id" "_geom_bond.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" "_geom_bond.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" "_geom_contact.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" "_geom_contact.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" "_geom_hbond.atom_site_auth_seq_id_A" "_atom_site.auth_seq_id" "_geom_hbond.atom_site_auth_seq_id_D" "_atom_site.auth_seq_id" "_geom_hbond.atom_site_auth_seq_id_H" "_atom_site.auth_seq_id" "_geom_torsion.atom_site_auth_seq_id_1" "_atom_site.auth_seq_id" "_geom_torsion.atom_site_auth_seq_id_2" "_atom_site.auth_seq_id" "_geom_torsion.atom_site_auth_seq_id_3" "_atom_site.auth_seq_id" "_geom_torsion.atom_site_auth_seq_id_4" "_atom_site.auth_seq_id" "_struct_conf.beg_auth_seq_id" "_atom_site.auth_seq_id" "_struct_conf.end_auth_seq_id" "_atom_site.auth_seq_id" "_struct_conn.ptnr1_auth_seq_id" "_atom_site.auth_seq_id" "_struct_conn.ptnr2_auth_seq_id" "_atom_site.auth_seq_id" "_struct_mon_nucl.auth_seq_id" "_atom_site.auth_seq_id" "_struct_mon_prot.auth_seq_id" "_atom_site.auth_seq_id" "_struct_mon_prot_cis.auth_seq_id" "_atom_site.auth_seq_id" "_struct_sheet_hbond.range_1_beg_auth_seq_id" "_atom_site.auth_seq_id" "_struct_sheet_hbond.range_1_end_auth_seq_id" "_atom_site.auth_seq_id" "_struct_sheet_hbond.range_2_beg_auth_seq_id" "_atom_site.auth_seq_id" "_struct_sheet_hbond.range_2_end_auth_seq_id" "_atom_site.auth_seq_id" "_struct_sheet_range.beg_auth_seq_id" "_atom_site.auth_seq_id" "_struct_sheet_range.end_auth_seq_id" "_atom_site.auth_seq_id" "_struct_site_gen.auth_seq_id" "_atom_site.auth_seq_id" # _item_sub_category.id mm_atom_site_auth_label # _item_type.code code # save_ # save__atom_site.B_equiv_geom_mean _item_description.description ; Equivalent isotropic atomic displacement parameter, B~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~eq~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site.B_equiv_geom_mean" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_B_equiv_geom_mean" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _item_related.related_name _item_related.function_code "_atom_site.B_equiv_geom_mean_esd" associated_esd "_atom_site.U_equiv_geom_mean" conversion_constant # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.B_equiv_geom_mean_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.B_equiv_geom_mean. ; # _item.name "_atom_site.B_equiv_geom_mean_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.B_equiv_geom_mean" associated_value "_atom_site.U_equiv_geom_mean" conversion_constant # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.B_iso_or_equiv _item_description.description ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B~eq~, calculated from the anisotropic displacement parameters. B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. Note - The particular type of ADP stored in this item is qualified by item _refine.pdbx_adp_type. ; # _item.name "_atom_site.B_iso_or_equiv" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_B_iso_or_equiv" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site.B_iso_or_equiv_esd" associated_esd "_atom_site.U_iso_or_equiv" conversion_constant # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.B_iso_or_equiv_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.B_iso_or_equiv. ; # _item.name "_atom_site.B_iso_or_equiv_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.B_iso_or_equiv" associated_value "_atom_site.U_iso_or_equiv_esd" conversion_constant # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site.calc_attached_atom _item_description.description ; The _atom_site.id of the atom site to which the 'geometry-calculated' atom site is attached. ; # _item.name "_atom_site.calc_attached_atom" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_calc_attached_atom" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # save_ # save__atom_site.calc_flag _item_description.description ; A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy values. The abbreviation 'c' may be used in place of 'calc'. ; # _item.name "_atom_site.calc_flag" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_calc_flag" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail d "determined from experimental measurements" calc "calculated from molecular geometry" c 'abbreviation for "calc"' dum "dummy site with meaningless coordinates" # save_ # save__atom_site.Cartn_x _item_description.description ; The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; # _item.name "_atom_site.Cartn_x" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_Cartn_x" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_site.Cartn_y" "_atom_site.Cartn_z" # _item_related.related_name "_atom_site.Cartn_x_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__atom_site.Cartn_x_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_x. ; # _item.name "_atom_site.Cartn_x_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_site.Cartn_y_esd" "_atom_site.Cartn_z_esd" # _item_related.related_name "_atom_site.Cartn_x" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__atom_site.Cartn_y _item_description.description ; The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; # _item.name "_atom_site.Cartn_y" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_Cartn_y" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_site.Cartn_x" "_atom_site.Cartn_z" # _item_related.related_name "_atom_site.Cartn_y_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__atom_site.Cartn_y_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_y. ; # _item.name "_atom_site.Cartn_y_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_site.Cartn_x_esd" "_atom_site.Cartn_z_esd" # _item_related.related_name "_atom_site.Cartn_y" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__atom_site.Cartn_z _item_description.description ; The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; # _item.name "_atom_site.Cartn_z" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_Cartn_z" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_site.Cartn_x" "_atom_site.Cartn_y" # _item_related.related_name "_atom_site.Cartn_z_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__atom_site.Cartn_z_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_z. ; # _item.name "_atom_site.Cartn_z_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_site.Cartn_x_esd" "_atom_site.Cartn_y_esd" # _item_related.related_name "_atom_site.Cartn_z" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__atom_site.chemical_conn_number _item_description.description ; This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. ; # _item.name "_atom_site.chemical_conn_number" _item.mandatory_code no # _item_aliases.alias_name "_atom_site_chemical_conn_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__atom_site.constraints _item_description.description ; A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_constraints. ; # _item.name "_atom_site.constraints" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_constraints" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _item_examples.case pop=1.0-pop(Zn3) # save_ # save__atom_site.details _item_description.description ; A description of special aspects of this site. See also _atom_site.refinement_flags. ; # _item.name "_atom_site.details" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_description" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "Ag/Si disordered" # save_ # save__atom_site.disorder_assembly _item_description.description ; A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. *** ; # _item.name "_atom_site.disorder_assembly" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_disorder_assembly" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # save_ # save__atom_site.disorder_group _item_description.description ; A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. '-1') is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. *** ; # _item.name "_atom_site.disorder_group" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_disorder_group" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value . # _item_type.code code # save_ # save__atom_site.footnote_id _item_description.description ; The value of _atom_site.footnote_id must match an ID specified by _atom_sites_footnote.id in the ATOM_SITES_FOOTNOTE list. ; # _item.name "_atom_site.footnote_id" _item.mandatory_code no # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.footnote_id" # save_ # save__atom_site.fract_x _item_description.description ; The x coordinate of the atom-site position specified as a fraction of _cell.length_a. ; # _item.name "_atom_site.fract_x" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_fract_x" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_site.fract_y" "_atom_site.fract_z" # _item_related.related_name "_atom_site.fract_x_esd" _item_related.function_code associated_esd # _item_sub_category.id fractional_coordinate # _item_type.code float # _item_type_conditions.code esd # save_ # save__atom_site.fract_x_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.fract_x. ; # _item.name "_atom_site.fract_x_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_site.fract_y_esd" "_atom_site.fract_z_esd" # _item_related.related_name "_atom_site.fract_x" _item_related.function_code associated_value # _item_sub_category.id fractional_coordinate_esd # _item_type.code float # save_ # save__atom_site.fract_y _item_description.description ; The y coordinate of the atom-site position specified as a fraction of _cell.length_b. ; # _item.name "_atom_site.fract_y" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_fract_y" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_site.fract_x" "_atom_site.fract_z" # _item_related.related_name "_atom_site.fract_y_esd" _item_related.function_code associated_esd # _item_sub_category.id fractional_coordinate # _item_type.code float # _item_type_conditions.code esd # save_ # save__atom_site.fract_y_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.fract_y. ; # _item.name "_atom_site.fract_y_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_site.fract_x_esd" "_atom_site.fract_z_esd" # _item_related.related_name "_atom_site.fract_y" _item_related.function_code associated_value # _item_sub_category.id fractional_coordinate_esd # _item_type.code float # save_ # save__atom_site.fract_z _item_description.description ; The z coordinate of the atom-site position specified as a fraction of _cell.length_c. ; # _item.name "_atom_site.fract_z" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_fract_z" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_site.fract_x" "_atom_site.fract_y" # _item_related.related_name "_atom_site.fract_z_esd" _item_related.function_code associated_esd # _item_sub_category.id fractional_coordinate # _item_type.code float # _item_type_conditions.code esd # save_ # save__atom_site.fract_z_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.fract_z. ; # _item.name "_atom_site.fract_z_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_site.fract_x_esd" "_atom_site.fract_y_esd" # _item_related.related_name "_atom_site.fract_z" _item_related.function_code associated_value # _item_sub_category.id fractional_coordinate_esd # _item_type.code float # save_ # save__atom_site.group_PDB _item_description.description ; The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. ; # _item.name "_atom_site.group_PDB" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value ATOM HETATM # save_ # save__atom_site.id _item_description.description ; The value of _atom_site.id must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to provide compatibility between small-molecule and macromolecular CIFs. In a small-molecule CIF, _atom_site_label is the identifier for the atom. In a macromolecular CIF, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and _atom_site.label_seq_id. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying the atoms. For compatibility with older CIFs, _atom_site_label is aliased to _atom_site.id. In general, this aggregate identifier does not uniquely identify an atom site as for non-polymers _atom_site.label_seq_id is '.'. ; # loop_ _item.name _item.category_id _item.mandatory_code "_atom_site.id" atom_site yes "_atom_site_anisotrop.id" atom_site_anisotrop yes "_geom_angle.atom_site_id_1" geom_angle yes "_geom_angle.atom_site_id_2" geom_angle yes "_geom_angle.atom_site_id_3" geom_angle yes "_geom_bond.atom_site_id_1" geom_bond yes "_geom_bond.atom_site_id_2" geom_bond yes "_geom_contact.atom_site_id_1" geom_contact yes "_geom_contact.atom_site_id_2" geom_contact yes "_geom_hbond.atom_site_id_A" geom_hbond yes "_geom_hbond.atom_site_id_D" geom_hbond yes "_geom_hbond.atom_site_id_H" geom_hbond yes "_geom_torsion.atom_site_id_1" geom_torsion yes "_geom_torsion.atom_site_id_2" geom_torsion yes "_geom_torsion.atom_site_id_3" geom_torsion yes "_geom_torsion.atom_site_id_4" geom_torsion yes # _item_aliases.alias_name "_atom_site_label" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_linked.child_name _item_linked.parent_name "_atom_site_anisotrop.id" "_atom_site.id" "_geom_angle.atom_site_id_1" "_atom_site.id" "_geom_angle.atom_site_id_2" "_atom_site.id" "_geom_angle.atom_site_id_3" "_atom_site.id" "_geom_bond.atom_site_id_1" "_atom_site.id" "_geom_bond.atom_site_id_2" "_atom_site.id" "_geom_contact.atom_site_id_1" "_atom_site.id" "_geom_contact.atom_site_id_2" "_atom_site.id" "_geom_hbond.atom_site_id_A" "_atom_site.id" "_geom_hbond.atom_site_id_D" "_atom_site.id" "_geom_hbond.atom_site_id_H" "_atom_site.id" "_geom_torsion.atom_site_id_1" "_atom_site.id" "_geom_torsion.atom_site_id_2" "_atom_site.id" "_geom_torsion.atom_site_id_3" "_atom_site.id" "_geom_torsion.atom_site_id_4" "_atom_site.id" # _item_type.code code # loop_ _item_examples.case 5 C12 Ca3g28 Fe3+17 H*251 boron2a C_a_phe_83_a_0 Zn_Zn_301_A_0 # save_ # save__atom_site.label_alt_id _item_description.description ; A place holder to indicate alternate conformation. The alternate conformation can be an entire polymer chain, or several residues or partial residue (several atoms within one residue). If an atom is provided in more than one position, then a non-blank alternate location indicator must be used for each of the atomic positions. ; # _item.name "_atom_site.label_alt_id" _item.mandatory_code yes # _item_sub_category.id mm_atom_site_label # _item_type.code code # save_ # save__atom_site.label_asym_id _item_description.description ; A component of the identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_atom_site.label_asym_id" _item.mandatory_code yes # _item_sub_category.id mm_atom_site_label # _item_type.code code # _pdbx_item_description.name "_atom_site.label_asym_id" _pdbx_item_description.description "Enter chain ID of the ligand. Example: G" # save_ # save__atom_site.label_atom_id _item_description.description ; A component of the identifier for this atom site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_atom_site.label_atom_id" _item.mandatory_code yes # _item_sub_category.id mm_atom_site_label # _item_type.code atcode # save_ # save__atom_site.label_comp_id _item_description.description ; A component of the identifier for this atom site. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_atom_site.label_comp_id" _item.mandatory_code yes # _item_sub_category.id mm_atom_site_label # _item_type.code ucode # save_ # save__atom_site.label_entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_atom_site.label_entity_id" _item.category_id atom_site _item.mandatory_code yes # _item_type.code code # save_ # save__atom_site.label_seq_id _item_description.description ; This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_atom_site.label_seq_id" _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_atom_site.label_seq_id" _pdbx_item_description.description "Enter residue number of the ligand. Example: 1125" # save_ # save__atom_site.occupancy _item_description.description ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not exceed 1.0 unless it is a dummy site. ; # _item.name "_atom_site.occupancy" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_occupancy" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1.0 # _item_related.related_name "_atom_site.occupancy_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # save_ # save__atom_site.occupancy_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.occupancy. ; # _item.name "_atom_site.occupancy_esd" _item.category_id atom_site _item.mandatory_code no # _item_related.related_name "_atom_site.occupancy" _item_related.function_code associated_value # _item_type.code float # save_ # save__atom_site.restraints _item_description.description ; A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_restraints. ; # _item.name "_atom_site.restraints" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_restraints" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "restrained to planar ring" # save_ # save__atom_site.symmetry_multiplicity _item_description.description ; The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography Vol. A (2002). ; # _item.name "_atom_site.symmetry_multiplicity" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_symmetry_multiplicity" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 192 192 192 1 1 1 # _item_type.code int # save_ # save__atom_site.thermal_displace_type _item_description.description ; A standard code used to describe the type of atomic displacement parameters used for the site. ; # _item.name "_atom_site.thermal_displace_type" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_thermal_displace_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail Uani "anisotropic Uij" Uiso "isotropic U" Uovl "overall U" Umpe "multipole expansion U" Bani "anisotropic Bij" Biso "isotropic B" Bovl "overall B" # save_ # save__atom_site.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; # _item.name "_atom_site.type_symbol" _item.category_id atom_site _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_atom_site_type_symbol" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__atom_site.U_equiv_geom_mean _item_description.description ; Equivalent isotropic atomic displacement parameter, U~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~eq~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^ ; # _item.name "_atom_site.U_equiv_geom_mean" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_U_equiv_geom_mean" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 10.0 10.0 10.0 0.0 0.0 0.0 # loop_ _item_related.related_name _item_related.function_code "_atom_site.U_equiv_geom_mean_esd" associated_esd "_atom_site.B_equiv_geom_mean" conversion_constant # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site.U_equiv_geom_mean_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.U_equiv_geom_mean. ; # _item.name "_atom_site.U_equiv_geom_mean_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.U_equiv_geom_mean" associated_value "_atom_site.B_equiv_geom_mean" conversion_constant # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site.U_iso_or_equiv _item_description.description ; Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~eq~, calculated from anisotropic atomic displacement parameters. U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. ; # _item.name "_atom_site.U_iso_or_equiv" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_U_iso_or_equiv" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 10.0 10.0 10.0 0.0 0.0 0.0 # loop_ _item_related.related_name _item_related.function_code "_atom_site.U_iso_or_equiv_esd" associated_esd "_atom_site.B_iso_or_equiv" conversion_constant # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site.U_iso_or_equiv_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site.U_iso_or_equiv. ; # _item.name "_atom_site.U_iso_or_equiv_esd" _item.category_id atom_site _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site.U_iso_or_equiv" associated_value "_atom_site.B_iso_or_equiv_esd" conversion_constant # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site.Wyckoff_symbol _item_description.description ; The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography, Vol. A (2002). ; # _item.name "_atom_site.Wyckoff_symbol" _item.category_id atom_site _item.mandatory_code no # _item_aliases.alias_name "_atom_site_Wyckoff_symbol" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__atom_site.pdbx_atom_ambiguity _item_description.description ; The optional value of _atom_site.pdbx_atom_ambiguity atoms that differ only by stereochemistry but are not stereospecifically assigned by the experiment. ; # _item.name "_atom_site.pdbx_atom_ambiguity" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case HDx% HDy% H5x H5y # save_ # save_atom_site_anisotrop _category.description ; Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used. ; _category.id atom_site_anisotrop _category.mandatory_code no # _category_key.name "_atom_site_anisotrop.id" # loop_ _category_group.id inclusive_group atom_group # _category_examples.detail ; Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262]. ; _category_examples.case ; loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.U[3][3] 1 O 8642 4866 7299 -342 -258 -1427 2 C 5174 4871 6243 -1885 -2051 -1377 3 C 6202 5020 4395 -1130 -556 -632 4 O 4224 4700 5046 1105 -161 345 5 C 8684 4688 4171 -1850 -433 -292 6 O 11226 5255 3532 -341 2685 1328 7 C 10214 2428 5614 -2610 -1940 902 8 C 4590 3488 5827 751 -770 986 9 N 5014 4434 3447 -17 -1593 539 # ---- abbreviated ---- ; # save_ # save__atom_site_anisotrop.B[1][1] _item_description.description ; The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site_anisotrop.B[1][1]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_B_11" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[1][1]_esd" associated_esd "_atom_site.aniso_U[1][1]" conversion_constant "_atom_site_anisotrop.U[1][1]" conversion_constant "_atom_site.aniso_B[1][1]" alternate_exclusive "_atom_site.aniso_U[1][1]" alternate_exclusive "_atom_site_anisotrop.U[1][1]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[1][1]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][1]. ; # _item.name "_atom_site_anisotrop.B[1][1]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[1][1]" associated_value "_atom_site.aniso_U[1][1]_esd" conversion_constant "_atom_site_anisotrop.U[1][1]_esd" conversion_constant "_atom_site.aniso_B[1][1]_esd" alternate_exclusive "_atom_site.aniso_U[1][1]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][1]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[1][2] _item_description.description ; The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site_anisotrop.B[1][2]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_B_12" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[1][2]_esd" associated_esd "_atom_site.aniso_U[1][2]" conversion_constant "_atom_site_anisotrop.U[1][2]" conversion_constant "_atom_site.aniso_B[1][2]" alternate_exclusive "_atom_site.aniso_U[1][2]" alternate_exclusive "_atom_site_anisotrop.U[1][2]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[1][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][2]. ; # _item.name "_atom_site_anisotrop.B[1][2]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[1][2]" associated_value "_atom_site.aniso_U[1][2]_esd" conversion_constant "_atom_site_anisotrop.U[1][2]_esd" conversion_constant "_atom_site.aniso_B[1][2]_esd" alternate_exclusive "_atom_site.aniso_U[1][2]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][2]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[1][3] _item_description.description ; The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site_anisotrop.B[1][3]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_B_13" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[1][3]_esd" associated_esd "_atom_site.aniso_U[1][3]" conversion_constant "_atom_site_anisotrop.U[1][3]" conversion_constant "_atom_site.aniso_B[1][3]" alternate_exclusive "_atom_site.aniso_U[1][3]" alternate_exclusive "_atom_site_anisotrop.U[1][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[1][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][3]. ; # _item.name "_atom_site_anisotrop.B[1][3]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[1][3]" associated_value "_atom_site.aniso_U[1][3]_esd" conversion_constant "_atom_site_anisotrop.U[1][3]_esd" conversion_constant "_atom_site.aniso_B[1][3]_esd" alternate_exclusive "_atom_site.aniso_U[1][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[1][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[2][2] _item_description.description ; The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site_anisotrop.B[2][2]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_B_22" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[2][2]_esd" associated_esd "_atom_site.aniso_U[2][2]" conversion_constant "_atom_site_anisotrop.U[2][2]" conversion_constant "_atom_site.aniso_B[2][2]" alternate_exclusive "_atom_site.aniso_U[2][2]" alternate_exclusive "_atom_site_anisotrop.U[2][2]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[2][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[2][2]. ; # _item.name "_atom_site_anisotrop.B[2][2]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[2][2]" associated_value "_atom_site.aniso_U[2][2]_esd" conversion_constant "_atom_site_anisotrop.U[2][2]_esd" conversion_constant "_atom_site.aniso_B[2][2]_esd" alternate_exclusive "_atom_site.aniso_U[2][2]_esd" alternate_exclusive "_atom_site_anisotrop.U[2][2]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[2][3] _item_description.description ; The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site_anisotrop.B[2][3]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_B_23" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[2][3]_esd" associated_esd "_atom_site.aniso_U[2][3]" conversion_constant "_atom_site_anisotrop.U[2][3]" conversion_constant "_atom_site.aniso_B[2][3]" alternate_exclusive "_atom_site.aniso_U[2][3]" alternate_exclusive "_atom_site_anisotrop.U[2][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[2][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[2][3]. ; # _item.name "_atom_site_anisotrop.B[2][3]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[2][3]" associated_value "_atom_site.aniso_U[2][3]_esd" conversion_constant "_atom_site_anisotrop.U[2][3]_esd" conversion_constant "_atom_site.aniso_B[2][3]_esd" alternate_exclusive "_atom_site.aniso_U[2][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[2][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[3][3] _item_description.description ; The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. ; # _item.name "_atom_site_anisotrop.B[3][3]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_B_33" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[3][3]_esd" associated_esd "_atom_site.aniso_U[3][3]" conversion_constant "_atom_site_anisotrop.U[3][3]" conversion_constant "_atom_site.aniso_B[3][3]" alternate_exclusive "_atom_site.aniso_U[3][3]" alternate_exclusive "_atom_site_anisotrop.U[3][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.B[3][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[3][3]. ; # _item.name "_atom_site_anisotrop.B[3][3]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.B[3][3]" associated_value "_atom_site.aniso_U[3][3]_esd" conversion_constant "_atom_site_anisotrop.U[3][3]_esd" conversion_constant "_atom_site.aniso_B[3][3]_esd" alternate_exclusive "_atom_site.aniso_U[3][3]_esd" alternate_exclusive "_atom_site_anisotrop.U[3][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__atom_site_anisotrop.ratio _item_description.description ; Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. ; # _item.name "_atom_site_anisotrop.ratio" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_ratio" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_related.related_name "_atom_site.aniso_ratio" _item_related.function_code alternate_exclusive # _item_type.code float # save_ # save__atom_site_anisotrop.id _item_description.description ; This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_atom_site_anisotrop.id" _item.mandatory_code yes # _item_aliases.alias_name "_atom_site_aniso_label" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__atom_site_anisotrop.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; # _item.name "_atom_site_anisotrop.type_symbol" _item.mandatory_code yes # _item_aliases.alias_name "_atom_site_aniso_type_symbol" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__atom_site_anisotrop.U[1][1] _item_description.description ; The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site_anisotrop.U[1][1]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_U_11" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[1][1]_esd" associated_esd "_atom_site.aniso_B[1][1]" conversion_constant "_atom_site_anisotrop.B[1][1]" conversion_constant "_atom_site.aniso_B[1][1]" alternate_exclusive "_atom_site.aniso_U[1][1]" alternate_exclusive "_atom_site_anisotrop.B[1][1]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[1][1]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][1]. ; # _item.name "_atom_site_anisotrop.U[1][1]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[1][1]" associated_value "_atom_site.aniso_B[1][1]_esd" conversion_constant "_atom_site_anisotrop.B[1][1]_esd" conversion_constant "_atom_site.aniso_B[1][1]_esd" alternate_exclusive "_atom_site.aniso_U[1][1]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][1]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[1][2] _item_description.description ; The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site_anisotrop.U[1][2]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_U_12" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[1][2]_esd" associated_esd "_atom_site.aniso_B[1][2]" conversion_constant "_atom_site_anisotrop.B[1][2]" conversion_constant "_atom_site.aniso_B[1][2]" alternate_exclusive "_atom_site.aniso_U[1][2]" alternate_exclusive "_atom_site_anisotrop.B[1][2]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[1][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][2]. ; # _item.name "_atom_site_anisotrop.U[1][2]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[1][2]" associated_value "_atom_site.aniso_B[1][2]_esd" conversion_constant "_atom_site_anisotrop.B[1][2]_esd" conversion_constant "_atom_site.aniso_B[1][2]_esd" alternate_exclusive "_atom_site.aniso_U[1][2]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][2]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[1][3] _item_description.description ; The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site_anisotrop.U[1][3]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_U_13" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[1][3]_esd" associated_esd "_atom_site.aniso_B[1][3]" conversion_constant "_atom_site_anisotrop.B[1][3]" conversion_constant "_atom_site.aniso_B[1][3]" alternate_exclusive "_atom_site.aniso_U[1][3]" alternate_exclusive "_atom_site_anisotrop.B[1][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[1][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][3]. ; # _item.name "_atom_site_anisotrop.U[1][3]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[1][3]" associated_value "_atom_site.aniso_B[1][3]_esd" conversion_constant "_atom_site_anisotrop.B[1][3]_esd" conversion_constant "_atom_site.aniso_B[1][3]_esd" alternate_exclusive "_atom_site.aniso_U[1][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[1][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[2][2] _item_description.description ; The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site_anisotrop.U[2][2]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_U_22" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[2][2]_esd" associated_esd "_atom_site.aniso_B[2][2]" conversion_constant "_atom_site_anisotrop.B[2][2]" conversion_constant "_atom_site.aniso_B[2][2]" alternate_exclusive "_atom_site.aniso_U[2][2]" alternate_exclusive "_atom_site_anisotrop.B[2][2]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[2][2]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[2][2]. ; # _item.name "_atom_site_anisotrop.U[2][2]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[2][2]" associated_value "_atom_site.aniso_B[2][2]_esd" conversion_constant "_atom_site_anisotrop.B[2][2]_esd" conversion_constant "_atom_site.aniso_B[2][2]_esd" alternate_exclusive "_atom_site.aniso_U[2][2]_esd" alternate_exclusive "_atom_site_anisotrop.B[2][2]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[2][3] _item_description.description ; The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site_anisotrop.U[2][3]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_U_23" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[2][3]_esd" associated_esd "_atom_site.aniso_B[2][3]" conversion_constant "_atom_site_anisotrop.B[2][3]" conversion_constant "_atom_site.aniso_B[2][3]" alternate_exclusive "_atom_site.aniso_U[2][3]" alternate_exclusive "_atom_site_anisotrop.B[2][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[2][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[2][3]. ; # _item.name "_atom_site_anisotrop.U[2][3]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[2][3]" associated_value "_atom_site.aniso_B[2][3]_esd" conversion_constant "_atom_site_anisotrop.B[2][3]_esd" conversion_constant "_atom_site.aniso_B[2][3]_esd" alternate_exclusive "_atom_site.aniso_U[2][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[2][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[3][3] _item_description.description ; The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_atom_site_anisotrop.U[3][3]" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_aliases.alias_name "_atom_site_aniso_U_33" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[3][3]_esd" associated_esd "_atom_site.aniso_B[3][3]" conversion_constant "_atom_site_anisotrop.B[3][3]" conversion_constant "_atom_site.aniso_B[3][3]" alternate_exclusive "_atom_site.aniso_U[3][3]" alternate_exclusive "_atom_site_anisotrop.B[3][3]" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_squared # save_ # save__atom_site_anisotrop.U[3][3]_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[3][3]. ; # _item.name "_atom_site_anisotrop.U[3][3]_esd" _item.category_id atom_site_anisotrop _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_atom_site_anisotrop.U[3][3]" associated_value "_atom_site.aniso_B[3][3]_esd" conversion_constant "_atom_site_anisotrop.B[3][3]_esd" conversion_constant "_atom_site.aniso_B[3][3]_esd" alternate_exclusive "_atom_site.aniso_U[3][3]_esd" alternate_exclusive "_atom_site_anisotrop.B[3][3]_esd" alternate_exclusive # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save_atom_sites _category.description ; Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites. ; _category.id atom_sites _category.mandatory_code no # _category_key.name "_atom_sites.entry_id" # loop_ _category_group.id inclusive_group atom_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _atom_sites.entry_id '5HVP' _atom_sites.Cartn_transform_axes 'c along z, astar along x, b along y' _atom_sites.Cartn_transf_matrix[1][1] 58.39 _atom_sites.Cartn_transf_matrix[1][2] 0.00 _atom_sites.Cartn_transf_matrix[1][3] 0.00 _atom_sites.Cartn_transf_matrix[2][1] 0.00 _atom_sites.Cartn_transf_matrix[2][2] 86.70 _atom_sites.Cartn_transf_matrix[2][3] 0.00 _atom_sites.Cartn_transf_matrix[3][1] 0.00 _atom_sites.Cartn_transf_matrix[3][2] 0.00 _atom_sites.Cartn_transf_matrix[3][3] 46.27 _atom_sites.Cartn_transf_vector[1] 0.00 _atom_sites.Cartn_transf_vector[2] 0.00 _atom_sites.Cartn_transf_vector[3] 0.00 ; # save_ # save__atom_sites.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_atom_sites.entry_id" _item.mandatory_code yes # save_ # save__atom_sites.Cartn_transf_matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[1][1]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_11" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[1][2]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_12" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[1][3]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_13" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[2][1]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_21" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[2][2]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_22" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[2][3]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_23" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[3][1]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_31" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[3][2]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_32" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_matrix[3][3]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_matrix_33" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.Cartn_transf_vector[1] _item_description.description ; The [1] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_vector[1]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id vector # _item_type.code float # save_ # save__atom_sites.Cartn_transf_vector[2] _item_description.description ; The [2] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_vector[2]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id vector # _item_type.code float # save_ # save__atom_sites.Cartn_transf_vector[3] _item_description.description ; The [3] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.Cartn_transf_vector[3]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_tran_vector_3" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id vector # _item_type.code float # save_ # save__atom_sites.Cartn_transform_axes _item_description.description ; A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites.Cartn_transf_matrix[][]. ; # _item.name "_atom_sites.Cartn_transform_axes" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_Cartn_transform_axes" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "a parallel to x; b in the plane of y and z" # save_ # save__atom_sites.fract_transf_matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[1][1]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_11" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[1][2]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_12" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[1][3]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_13" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[2][1]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_21" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[2][2]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_22" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[2][3]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_23" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[3][1]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_31" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[3][2]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_32" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_matrix[3][3]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_matrix_33" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__atom_sites.fract_transf_vector[1] _item_description.description ; The [1] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_vector[1]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_vector_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id vector # _item_type.code float # save_ # save__atom_sites.fract_transf_vector[2] _item_description.description ; The [2] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_vector[2]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_vector_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id vector # _item_type.code float # save_ # save__atom_sites.fract_transf_vector[3] _item_description.description ; The [3] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| ; # _item.name "_atom_sites.fract_transf_vector[3]" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_fract_tran_vector_3" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id vector # _item_type.code float # save_ # save__atom_sites.solution_primary _item_description.description ; This code identifies the method used to locate the initial atom sites. *** This data item would not in general be used in a macromolecular data block. *** ; # _item.name "_atom_sites.solution_primary" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_solution_primary" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail difmap "difference Fourier map" vecmap "real-space vector search" heavy "heavy-atom method" direct "structure-invariant direct methods" geom "inferred from neighbouring sites" disper "anomalous-dispersion techniques" isomor "isomorphous structure methods" # save_ # save__atom_sites.solution_secondary _item_description.description ; This code identifies the method used to locate the non-hydrogen-atom sites not found by _atom_sites.solution_primary. *** This data item would not in general be used in a macromolecular data block. *** ; # _item.name "_atom_sites.solution_secondary" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_solution_secondary" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail difmap "difference Fourier map" vecmap "real-space vector search" heavy "heavy-atom method" direct "structure-invariant direct methods" geom "inferred from neighbouring sites" disper "anomalous-dispersion techniques" isomor "isomorphous structure methods" # save_ # save__atom_sites.solution_hydrogens _item_description.description ; This code identifies the method used to locate the hydrogen atoms. *** This data item would not in general be used in a macromolecular data block. *** ; # _item.name "_atom_sites.solution_hydrogens" _item.category_id atom_sites _item.mandatory_code no # _item_aliases.alias_name "_atom_sites_solution_hydrogens" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail difmap "difference Fourier map" vecmap "real-space vector search" heavy "heavy-atom method" direct "structure-invariant direct methods" geom "inferred from neighbouring sites" disper "anomalous-dispersion techniques" isomor "isomorphous structure methods" # save_ # save_atom_sites_alt _category.description ; Data items in the ATOM_SITES_ALT category record details about the structural ensembles that should be generated from atom sites or groups of atom sites that are modelled in alternative conformations in this data block. ; _category.id atom_sites_alt _category.mandatory_code no # _category_key.name "_atom_sites_alt.id" # loop_ _category_group.id inclusive_group atom_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _atom_sites_alt.id _atom_sites_alt.details . ; Atom sites with the alternative ID set to null are not modeled in alternative conformations ; 1 ; Atom sites with the alternative ID set to 1 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 2. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 1 correlate with the conformation of the inhibitor marked with alternative ID 1. They have been given an occupancy of 0.58 to match the occupancy assigned to the inhibitor. ; 2 ; Atom sites with the alternative ID set to 2 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 1. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 2 correlate with the conformation of the inhibitor marked with alternative ID 2. They have been given an occupancy of 0.42 to match the occupancy assigned to the inhibitor. ; 3 ; Atom sites with the alternative ID set to 3 have been modeled in alternative conformations with respect to atoms marked with alternative ID 4. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 3 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ; 4 ; Atom sites with the alternative ID set to 4 have been modeled in alternative conformations with respect to atoms marked with alternative ID 3. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 4 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ; ; # save_ # save__atom_sites_alt.details _item_description.description ; A description of special aspects of the modelling of atoms in alternative conformations. ; # _item.name "_atom_sites_alt.details" _item.category_id atom_sites_alt _item.mandatory_code no # _item_type.code text # save_ # save__atom_sites_alt.id _item_description.description ; The value of _atom_sites_alt.id must uniquely identify a record in the ATOM_SITES_ALT list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_atom_sites_alt.id" atom_sites_alt yes "_atom_site.label_alt_id" atom_site yes "_atom_sites_alt_gen.alt_id" atom_sites_alt_gen yes "_geom_angle.atom_site_label_alt_id_1" geom_angle no "_geom_angle.atom_site_label_alt_id_2" geom_angle no "_geom_angle.atom_site_label_alt_id_3" geom_angle no "_geom_bond.atom_site_label_alt_id_1" geom_bond no "_geom_bond.atom_site_label_alt_id_2" geom_bond no "_geom_contact.atom_site_label_alt_id_1" geom_contact no "_geom_contact.atom_site_label_alt_id_2" geom_contact no "_geom_hbond.atom_site_label_alt_id_A" geom_hbond no "_geom_hbond.atom_site_label_alt_id_D" geom_hbond no "_geom_hbond.atom_site_label_alt_id_H" geom_hbond no "_geom_torsion.atom_site_label_alt_id_1" geom_torsion no "_geom_torsion.atom_site_label_alt_id_2" geom_torsion no "_geom_torsion.atom_site_label_alt_id_3" geom_torsion no "_geom_torsion.atom_site_label_alt_id_4" geom_torsion no "_struct_conn.ptnr1_label_alt_id" struct_conn no "_struct_conn.ptnr2_label_alt_id" struct_conn no "_struct_mon_nucl.label_alt_id" struct_mon_nucl yes "_struct_mon_prot.label_alt_id" struct_mon_prot yes "_struct_mon_prot_cis.label_alt_id" struct_mon_prot_cis yes "_struct_site_gen.label_alt_id" struct_site_gen no # loop_ _item_linked.child_name _item_linked.parent_name "_atom_sites_alt.id" "_atom_site.label_alt_id" "_atom_sites_alt_gen.alt_id" "_atom_sites_alt.id" "_geom_angle.atom_site_label_alt_id_1" "_atom_site.label_alt_id" "_geom_angle.atom_site_label_alt_id_2" "_atom_site.label_alt_id" "_geom_angle.atom_site_label_alt_id_3" "_atom_site.label_alt_id" "_geom_bond.atom_site_label_alt_id_1" "_atom_site.label_alt_id" "_geom_bond.atom_site_label_alt_id_2" "_atom_site.label_alt_id" "_geom_contact.atom_site_label_alt_id_1" "_atom_site.label_alt_id" "_geom_contact.atom_site_label_alt_id_2" "_atom_site.label_alt_id" "_geom_hbond.atom_site_label_alt_id_A" "_atom_site.label_alt_id" "_geom_hbond.atom_site_label_alt_id_D" "_atom_site.label_alt_id" "_geom_hbond.atom_site_label_alt_id_H" "_atom_site.label_alt_id" "_geom_torsion.atom_site_label_alt_id_1" "_atom_site.label_alt_id" "_geom_torsion.atom_site_label_alt_id_2" "_atom_site.label_alt_id" "_geom_torsion.atom_site_label_alt_id_3" "_atom_site.label_alt_id" "_geom_torsion.atom_site_label_alt_id_4" "_atom_site.label_alt_id" "_struct_conn.ptnr1_label_alt_id" "_atom_site.label_alt_id" "_struct_conn.ptnr2_label_alt_id" "_atom_site.label_alt_id" "_struct_mon_nucl.label_alt_id" "_atom_site.label_alt_id" "_struct_mon_prot.label_alt_id" "_atom_site.label_alt_id" "_struct_mon_prot_cis.label_alt_id" "_atom_site.label_alt_id" "_struct_site_gen.label_alt_id" "_atom_site.label_alt_id" # _item_type.code code # loop_ _item_examples.case "orientation 1" "molecule abc" # save_ # save_atom_sites_alt_ens _category.description ; Data items in the ATOM_SITES_ALT_ENS category record details about the ensemble structure generated from atoms with various alternative conformation IDs. ; _category.id atom_sites_alt_ens _category.mandatory_code no # _category_key.name "_atom_sites_alt_ens.id" # loop_ _category_group.id inclusive_group atom_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _atom_sites_alt_ens.id _atom_sites_alt_ens.details 'Ensemble 1-A' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 1-B' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 2-A' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 2-B' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; ; # save_ # save__atom_sites_alt_ens.details _item_description.description ; A description of special aspects of the ensemble structure generated from atoms with various alternative IDs. ; # _item.name "_atom_sites_alt_ens.details" _item.category_id atom_sites_alt_ens _item.mandatory_code no # _item_type.code text # save_ # save__atom_sites_alt_ens.id _item_description.description ; The value of _atom_sites_alt_ens.id must uniquely identify a record in the ATOM_SITES_ALT_ENS list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_atom_sites_alt_ens.id" atom_sites_alt_ens yes "_atom_sites_alt_gen.ens_id" atom_sites_alt_gen yes # _item_linked.child_name "_atom_sites_alt_gen.ens_id" _item_linked.parent_name "_atom_sites_alt_ens.id" # _item_type.code code # save_ # save_atom_sites_alt_gen _category.description ; Data items in the ATOM_SITES_ALT_GEN category record details about the interpretation of multiple conformations in the structure. ; _category.id atom_sites_alt_gen _category.mandatory_code no # loop_ _category_key.name "_atom_sites_alt_gen.ens_id" "_atom_sites_alt_gen.alt_id" # loop_ _category_group.id inclusive_group atom_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _atom_sites_alt_gen.ens_id _atom_sites_alt_gen.alt_id 'Ensemble 1-A' 1 'Ensemble 1-A' 2 'Ensemble 1-B' 1 'Ensemble 1-B' 4 'Ensemble 2-A' 2 'Ensemble 2-A' 3 'Ensemble 2-B' 2 'Ensemble 2-B' 4 ; # save_ # save__atom_sites_alt_gen.alt_id _item_description.description ; This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_atom_sites_alt_gen.alt_id" _item.mandatory_code yes # save_ # save__atom_sites_alt_gen.ens_id _item_description.description ; This data item is a pointer to _atom_sites_alt_ens.id in the ATOM_SITES_ALT_ENS category. ; # _item.name "_atom_sites_alt_gen.ens_id" _item.mandatory_code yes # save_ # save_atom_sites_footnote _category.description ; Data items in the ATOM_SITES_FOOTNOTE category record detailed comments about an atom site or a group of atom sites. ; _category.id atom_sites_footnote _category.mandatory_code no # _category_key.name "_atom_sites_footnote.id" # loop_ _category_group.id inclusive_group atom_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 ; The inhibitor binds to the enzyme in two alternative orientations. The two orientations have been assigned alternative IDs *1* and *2*. ; 2 ; Side chains of these residues adopt alternative orientations that correlate with the alternative orientations of the inhibitor. Side chains with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Side chains with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*. ; 3 ; The positions of these water molecules correlate with the alternative orientations of the inhibitor. Water molecules with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Water molecules with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*. ; 4 ; Side chains of these residues adopt alternative orientations that do not correlate with the alternative orientation of the inhibitor. ; 5 ; The positions of these water molecules correlate with alternative orientations of amino-acid side chains that do not correlate with alternative orientations of the inhibitor. ; ; # save_ # save__atom_sites_footnote.id _item_description.description " A code that identifies the footnote." # loop_ _item.name _item.category_id _item.mandatory_code "_atom_sites_footnote.id" atom_sites_footnote yes "_atom_site.footnote_id" atom_site no # _item_linked.child_name "_atom_site.footnote_id" _item_linked.parent_name "_atom_sites_footnote.id" # _item_type.code code # loop_ _item_examples.case a b 1 2 # save_ # save__atom_sites_footnote.text _item_description.description ; The text of the footnote. Footnotes are used to describe an atom site or a group of atom sites in the ATOM_SITE list. For example, footnotes may be used to indicate atoms for which the electron density is very weak, or atoms for which static disorder has been modelled. ; # _item.name "_atom_sites_footnote.text" _item.category_id atom_sites_footnote _item.mandatory_code no # _item_type.code text # save_ # save_atom_type _category.description ; Data items in the ATOM_TYPE category record details about the properties of the atoms that occupy the atom sites, such as the atomic scattering factors. ; _category.id atom_type _category.mandatory_code no # _category_key.name "_atom_type.symbol" # loop_ _category_group.id inclusive_group atom_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.scat_Cromer_Mann_a1 _atom_type.scat_Cromer_Mann_a2 _atom_type.scat_Cromer_Mann_a3 _atom_type.scat_Cromer_Mann_a4 _atom_type.scat_Cromer_Mann_b1 _atom_type.scat_Cromer_Mann_b2 _atom_type.scat_Cromer_Mann_b3 _atom_type.scat_Cromer_Mann_b4 _atom_type.scat_Cromer_Mann_c C 0 2.31000 1.58860 1.02000 0.865000 20.8439 0.568700 10.2075 51.6512 0.21560 N 0 12.2126 3.13220 2.01250 1.166300 0.005700 9.893300 28.9975 0.582600 -11.529 O 0 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900 32.9089 0.250800 S 0 6.90530 5.20340 1.58630 1.43790 1.46790 22.2151 56.1720 0.253600 0.866900 CL -1 18.2915 7.20840 6.53370 2.33860 0.006600 1.17170 19.5424 60.4486 -16.378 ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.number_in_cell _atom_type.scat_dispersion_real _atom_type.scat_dispersion_imag _atom_type.scat_source C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2B ; # save_ # save__atom_type.analytical_mass_percent _item_description.description " Mass percentage of this atom type derived from chemical analysis." # _item.name "_atom_type.analytical_mass_percent" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_analytical_mass_%" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__atom_type.description _item_description.description ; A description of the atom(s) designated by this atom type. In most cases, this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. ; # _item.name "_atom_type.description" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_description" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case deuterium 0.34Fe+0.66Ni # save_ # save__atom_type.number_in_cell _item_description.description " Total number of atoms of this atom type in the unit cell." # _item.name "_atom_type.number_in_cell" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_number_in_cell" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__atom_type.oxidation_number _item_description.description " Formal oxidation state of this atom type in the structure." # _item.name "_atom_type.oxidation_number" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_oxidation_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 0 # loop_ _item_range.maximum _item_range.minimum 8 8 8 -8 -8 -8 # _item_type.code int # save_ # save__atom_type.radius_bond _item_description.description ; The effective intramolecular bonding radius in angstroms of this atom type. ; # _item.name "_atom_type.radius_bond" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_radius_bond" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 5.0 5.0 5.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__atom_type.radius_contact _item_description.description ; The effective intermolecular bonding radius in angstroms of this atom type. ; # _item.name "_atom_type.radius_contact" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_radius_contact" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 5.0 5.0 5.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__atom_type.scat_Cromer_Mann_a1 _item_description.description ; The Cromer-Mann scattering-factor coefficient a1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_a1" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.scat_Cromer_Mann_a2 _item_description.description ; The Cromer-Mann scattering-factor coefficient a2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_a2" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.scat_Cromer_Mann_a3 _item_description.description ; The Cromer-Mann scattering-factor coefficient a3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_a3" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a3" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.scat_Cromer_Mann_a4 _item_description.description ; The Cromer-Mann scattering-factor coefficient a4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_a4" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_a4" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.scat_Cromer_Mann_b1 _item_description.description ; The Cromer-Mann scattering-factor coefficient b1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_b1" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.scat_Cromer_Mann_b2 _item_description.description ; The Cromer-Mann scattering-factor coefficient b2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_b2" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.scat_Cromer_Mann_b3 _item_description.description ; The Cromer-Mann scattering-factor coefficient b3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_b3" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b3" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.scat_Cromer_Mann_b4 _item_description.description ; The Cromer-Mann scattering-factor coefficient b4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_b4" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_b4" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.scat_Cromer_Mann_c _item_description.description ; The Cromer-Mann scattering-factor coefficient c used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.scat_Cromer_Mann_c" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_Cromer_Mann_c" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" # _item_type.code float # save_ # save__atom_type.scat_dispersion_imag _item_description.description ; The imaginary component of the anomalous-dispersion scattering factor, f'', in electrons for this atom type and the radiation identified by _diffrn_radiation_wavelength.id. ; # _item.name "_atom_type.scat_dispersion_imag" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_dispersion_imag" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_atom_type.scat_dispersion_real" # _item_type.code float # save_ # save__atom_type.scat_dispersion_real _item_description.description ; The real component of the anomalous-dispersion scattering factor, f', in electrons for this atom type and the radiation identified by _diffrn_radiation_wavelength.id. ; # _item.name "_atom_type.scat_dispersion_real" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_dispersion_real" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_atom_type.scat_dispersion_imag" # _item_type.code float # save_ # save__atom_type.scat_length_neutron _item_description.description ; The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment. ; # _item.name "_atom_type.scat_length_neutron" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_length_neutron" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_units.code femtometres # save_ # save__atom_type.scat_source _item_description.description ; Reference to the source of the scattering factors or scattering lengths used for this atom type. ; # _item.name "_atom_type.scat_source" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_source" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "International Tables Vol. IV Table 2.4.6B" # save_ # save__atom_type.scat_versus_stol_list _item_description.description ; A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended. ; # _item.name "_atom_type.scat_versus_stol_list" _item.category_id atom_type _item.mandatory_code no # _item_aliases.alias_name "_atom_type_scat_versus_stol_list" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__atom_type.symbol _item_description.description ; The code used to identify the atom species (singular or plural) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underscore with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. ; # loop_ _item.name _item.category_id _item.mandatory_code "_atom_type.symbol" atom_type yes "_atom_site.type_symbol" atom_site yes "_atom_site_anisotrop.type_symbol" atom_site_anisotrop yes "_chemical_conn_atom.type_symbol" chemical_conn_atom yes # _item_aliases.alias_name "_atom_type_symbol" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_linked.child_name _item_linked.parent_name "_atom_site.type_symbol" "_atom_type.symbol" "_atom_site_anisotrop.type_symbol" "_atom_type.symbol" "_chemical_conn_atom.type_symbol" "_atom_type.symbol" # _item_type.code code # loop_ _item_examples.case C Cu2+ H(SDS) dummy FeNi # save_ # save_audit _category.description ; Data items in the AUDIT category record details about the creation and subsequent updating of the data block. Note that these items apply only to the creation and updating of the data block, and should not be confused with the data items in the JOURNAL category that record different stages in the publication of the material in the data block. ; _category.id audit _category.mandatory_code no # _category_key.name "_audit.revision_id" # loop_ _category_group.id inclusive_group audit_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _audit.revision_id 1 _audit.creation_date '1992-12-08' _audit.creation_method ; Created by hand from PDB entry 5HVP, from the J. Biol. Chem. paper describing this structure and from laboratory records ; _audit.update_record ; 1992-12-09 adjusted to reflect comments from B. McKeever 1992-12-10 adjusted to reflect comments from H. Berman 1992-12-12 adjusted to reflect comments from K. Watenpaugh ; ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _audit.revision_id 2 _audit.creation_date 1991-03-20 _audit.creation_method from_xtal_archive_file_using_CIFIO _audit.update_record ; 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor as manuscript HL0007. 1991-04-17 adjustments based on first referee report. 1991-04-18 adjustments based on second referee report. ; ; # save_ # save__audit.creation_date _item_description.description ; A date that the data block was created. The date format is yyyy-mm-dd. ; # _item.name "_audit.creation_date" _item.category_id audit _item.mandatory_code no # _item_aliases.alias_name "_audit_creation_date" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # _item_examples.case 1990-07-12 # save_ # save__audit.creation_method _item_description.description " A description of how data were entered into the data block." # _item.name "_audit.creation_method" _item.category_id audit _item.mandatory_code no # _item_aliases.alias_name "_audit_creation_method" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "spawned by the program QBEE" # save_ # save__audit.revision_id _item_description.description ; The value of _audit.revision_id must uniquely identify a record in the AUDIT list. ; # _item.name "_audit.revision_id" _item.category_id audit _item.mandatory_code yes # _item_type.code code # _item_examples.case rev1 # save_ # save__audit.update_record _item_description.description ; A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record. ; # _item.name "_audit.update_record" _item.category_id audit _item.mandatory_code no # _item_aliases.alias_name "_audit_update_record" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "1990-07-15 Updated by the Co-editor" # save_ # save_audit_author _category.description ; Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block. ; _category.id audit_author _category.mandatory_code no # _category_key.name "_audit_author.pdbx_ordinal" # loop_ _category_group.id inclusive_group audit_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _audit_author.pdbx_ordinal _audit_author.name _audit_author.address 1 'Fitzgerald, Paula M.D.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 2 'McKeever, Brian M.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 3 'Van Middlesworth, J.F.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 4 'Springer, James P.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; ; # save_ # save__audit_author.address _item_description.description ; The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name. ; # _item.name "_audit_author.address" _item.category_id audit_author _item.mandatory_code no # _item_aliases.alias_name "_audit_author_address" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; Department Institute Street City and postcode COUNTRY ; # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_audit_author.address" # save_ # save__audit_author.name _item_description.description ; The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; # _item.name "_audit_author.name" _item.category_id audit_author _item.mandatory_code yes # _pdbx_item.name "_audit_author.name" _pdbx_item.mandatory_code yes # _pdbx_item_type.name "_audit_author.name" _pdbx_item_type.code author # _pdbx_item_description.name "_audit_author.name" _pdbx_item_description.description "List people responsible for the contents of this entry. Hyphens, apostrophes and blank spaces are allowed in the last names. Special characters and character modifiers should not be used." # _item_aliases.alias_name "_audit_author_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" # _pdbx_item_examples.name "_audit_author.name" _pdbx_item_examples.case "Jones, T.J." _pdbx_item_examples.detail . # save_ # save_audit_conform _category.description ; Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant. ; _category.id audit_conform _category.mandatory_code no # loop_ _category_key.name "_audit_conform.dict_name" "_audit_conform.dict_version" # loop_ _category_group.id inclusive_group audit_group # _category_examples.detail ; Example 1 - any file conforming to the current CIF core dictionary. ; _category_examples.case ; _audit_conform.dict_name cif_core.dic _audit_conform.dict_version 2.3.1 _audit_conform.dict_location ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic ; # save_ # save__audit_conform.dict_location _item_description.description ; A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms. ; # _item.name "_audit_conform.dict_location" _item.category_id audit_conform _item.mandatory_code no # _item_aliases.alias_name "_audit_conform_dict_location" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__audit_conform.dict_name _item_description.description ; The string identifying the highest-level dictionary defining data names used in this file. ; # _item.name "_audit_conform.dict_name" _item.category_id audit_conform _item.mandatory_code yes # _item_aliases.alias_name "_audit_conform_dict_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__audit_conform.dict_version _item_description.description ; The version number of the dictionary to which the current data block conforms. ; # _item.name "_audit_conform.dict_version" _item.category_id audit_conform _item.mandatory_code yes # _item_aliases.alias_name "_audit_conform_dict_version" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save_audit_contact_author _category.description ; Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the content of this data block. ; _category.id audit_contact_author _category.mandatory_code no # _category_key.name "_audit_contact_author.name" # loop_ _category_group.id inclusive_group audit_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _audit_contact_author.name 'Fitzgerald, Paula M.D.' _audit_contact_author.address ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; _audit_contact_author.phone '1(908)5945510' _audit_contact_author.fax '1(908)5946645' _audit_contact_author.email 'paula_fitzgerald@merck.com' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id audit_contact_author # save_ # save__audit_contact_author.address _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed. ; # _item.name "_audit_contact_author.address" _item.category_id audit_contact_author _item.mandatory_code no # _item_aliases.alias_name "_audit_contact_author_address" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; Department Institute Street City and postcode COUNTRY ; # save_ # save__audit_contact_author.email _item_description.description ; The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; # _item.name "_audit_contact_author.email" _item.category_id audit_contact_author _item.mandatory_code no # _item_aliases.alias_name "_audit_contact_author_email" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case name@host.domain.country bm@iucr.org # save_ # save__audit_contact_author.fax _item_description.description ; The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. ; # _item.name "_audit_contact_author.fax" _item.category_id audit_contact_author _item.mandatory_code no # _item_aliases.alias_name "_audit_contact_author_fax" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case 12(34)9477334 12()349477334 # save_ # save__audit_contact_author.name _item_description.description ; The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; # _item.name "_audit_contact_author.name" _item.category_id audit_contact_author _item.mandatory_code yes # _item_aliases.alias_name "_audit_contact_author_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" # save_ # save__audit_contact_author.phone _item_description.description ; The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. ; # _item.name "_audit_contact_author.phone" _item.category_id audit_contact_author _item.mandatory_code no # _item_aliases.alias_name "_audit_contact_author_phone" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case 12(34)9477330 12()349477330 12(34)9477330x5543 # save_ # save_cell _category.description ; Data items in the CELL category record details about the crystallographic cell parameters. ; _category.id cell _category.mandatory_code no # _category_key.name "_cell.entry_id" # loop_ _category_group.id inclusive_group cell_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _cell.entry_id '5HVP' _cell.length_a 58.39 _cell.length_a_esd 0.05 _cell.length_b 86.70 _cell.length_b_esd 0.12 _cell.length_c 46.27 _cell.length_c_esd 0.06 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.volume 234237 _cell.details ; The cell parameters were refined every twenty frames during data integration. The cell lengths given are the mean of 55 such refinements; the esds given are the root mean square deviations of these 55 observations from that mean. ; ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _cell.entry_id '1TOZ' _cell.length_a 5.959 _cell.length_a_esd 0.001 _cell.length_b 14.956 _cell.length_b_esd 0.001 _cell.length_c 19.737 _cell.length_c_esd 0.003 _cell.angle_alpha 90.0 _cell.angle_beta 90.0 _cell.angle_gamma 90.0 _cell.volume 1759.0 _cell.volume_esd 0.3 ; # save_ # save__cell.angle_alpha _item_description.description " Unit-cell angle alpha of the reported structure in degrees." # _item.name "_cell.angle_alpha" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_angle_alpha" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 90.0 # loop_ _item_dependent.dependent_name "_cell.angle_beta" "_cell.angle_gamma" # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_related.related_name "_cell.angle_alpha_esd" _item_related.function_code associated_esd # _item_sub_category.id cell_angle # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__cell.angle_alpha_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell.angle_alpha. ; # _item.name "_cell.angle_alpha_esd" _item.category_id cell _item.mandatory_code no # loop_ _item_dependent.dependent_name "_cell.angle_beta_esd" "_cell.angle_gamma_esd" # _item_related.related_name "_cell.angle_alpha" _item_related.function_code associated_value # _item_sub_category.id cell_angle_esd # _item_type.code float # _item_units.code degrees # save_ # save__cell.angle_beta _item_description.description " Unit-cell angle beta of the reported structure in degrees." # _item.name "_cell.angle_beta" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_angle_beta" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 90.0 # loop_ _item_dependent.dependent_name "_cell.angle_alpha" "_cell.angle_gamma" # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_related.related_name "_cell.angle_beta_esd" _item_related.function_code associated_esd # _item_sub_category.id cell_angle # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__cell.angle_beta_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell.angle_beta. ; # _item.name "_cell.angle_beta_esd" _item.category_id cell _item.mandatory_code no # loop_ _item_dependent.dependent_name "_cell.angle_alpha_esd" "_cell.angle_gamma_esd" # _item_related.related_name "_cell.angle_beta" _item_related.function_code associated_value # _item_sub_category.id cell_angle_esd # _item_type.code float # _item_units.code degrees # save_ # save__cell.angle_gamma _item_description.description " Unit-cell angle gamma of the reported structure in degrees." # _item.name "_cell.angle_gamma" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_angle_gamma" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 90.0 # loop_ _item_dependent.dependent_name "_cell.angle_alpha" "_cell.angle_beta" # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_related.related_name "_cell.angle_gamma_esd" _item_related.function_code associated_esd # _item_sub_category.id cell_angle # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__cell.angle_gamma_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell.angle_gamma. ; # _item.name "_cell.angle_gamma_esd" _item.category_id cell _item.mandatory_code no # loop_ _item_dependent.dependent_name "_cell.angle_alpha_esd" "_cell.angle_beta_esd" # _item_related.related_name "_cell.angle_gamma" _item_related.function_code associated_value # _item_sub_category.id cell_angle_esd # _item_type.code float # _item_units.code degrees # save_ # save__cell.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_cell.entry_id" _item.mandatory_code yes # save_ # save__cell.details _item_description.description ; A description of special aspects of the cell choice, noting possible alternative settings. ; # _item.name "_cell.details" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_special_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case pseudo-orthorhombic "standard setting from 45 deg rotation around c" # save_ # save__cell.formula_units_Z _item_description.description ; The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum. ; # _item.name "_cell.formula_units_Z" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_formula_units_Z" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__cell.length_a _item_description.description ; Unit-cell length a corresponding to the structure reported in angstroms. ; # _item.name "_cell.length_a" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_length_a" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_cell.length_b" "_cell.length_c" # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_cell.length_a_esd" _item_related.function_code associated_esd # _item_sub_category.id cell_length # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__cell.length_a_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell.length_a. ; # _item.name "_cell.length_a_esd" _item.category_id cell _item.mandatory_code no # loop_ _item_dependent.dependent_name "_cell.length_b_esd" "_cell.length_c_esd" # _item_related.related_name "_cell.length_a" _item_related.function_code associated_value # _item_sub_category.id cell_length_esd # _item_type.code float # _item_units.code angstroms # save_ # save__cell.length_b _item_description.description ; Unit-cell length b corresponding to the structure reported in angstroms. ; # _item.name "_cell.length_b" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_length_b" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_cell.length_a" "_cell.length_c" # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_cell.length_b_esd" _item_related.function_code associated_esd # _item_sub_category.id cell_length # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__cell.length_b_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell.length_b. ; # _item.name "_cell.length_b_esd" _item.category_id cell _item.mandatory_code no # loop_ _item_dependent.dependent_name "_cell.length_a_esd" "_cell.length_c_esd" # _item_related.related_name "_cell.length_b" _item_related.function_code associated_value # _item_sub_category.id cell_length_esd # _item_type.code float # _item_units.code angstroms # save_ # save__cell.length_c _item_description.description ; Unit-cell length c corresponding to the structure reported in angstroms. ; # _item.name "_cell.length_c" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_length_c" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_cell.length_a" "_cell.length_b" # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_cell.length_c_esd" _item_related.function_code associated_esd # _item_sub_category.id cell_length # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__cell.length_c_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell.length_c. ; # _item.name "_cell.length_c_esd" _item.category_id cell _item.mandatory_code no # loop_ _item_dependent.dependent_name "_cell.length_a_esd" "_cell.length_b_esd" # _item_related.related_name "_cell.length_c" _item_related.function_code associated_value # _item_sub_category.id cell_length_esd # _item_type.code float # _item_units.code angstroms # save_ # save__cell.volume _item_description.description ; Cell volume V in angstroms cubed. V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ a = _cell.length_a b = _cell.length_b c = _cell.length_c alpha = _cell.angle_alpha beta = _cell.angle_beta gamma = _cell.angle_gamma ; # _item.name "_cell.volume" _item.category_id cell _item.mandatory_code no # _item_aliases.alias_name "_cell_volume" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_cell.volume_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_cubed # save_ # save__cell.volume_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell.volume. ; # _item.name "_cell.volume_esd" _item.category_id cell _item.mandatory_code no # _item_related.related_name "_cell.volume" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms_cubed # save_ # save__cell.Z_PDB _item_description.description ; The number of the polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. ; # _item.name "_cell.Z_PDB" _item.category_id cell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save_cell_measurement _category.description ; Data items in the CELL_MEASUREMENT category record details about the measurement of the crystallographic cell parameters. ; _category.id cell_measurement _category.mandatory_code no # _category_key.name "_cell_measurement.entry_id" # loop_ _category_group.id inclusive_group cell_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _cell_measurement.entry_id '5HVP' _cell_measurement.temp 293 _cell_measurement.temp_esd 3 _cell_measurement.theta_min 11 _cell_measurement.theta_max 31 _cell_measurement.wavelength 1.54 ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _cell_measurement.entry_id '1TOZ' _cell_measurement.temp 293 _cell_measurement.reflns_used 25 _cell_measurement.theta_min 25 _cell_measurement.theta_max 31 ; # save_ # save__cell_measurement.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_cell_measurement.entry_id" _item.mandatory_code yes # save_ # save__cell_measurement.pressure _item_description.description ; The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure at which the sample was synthesized). ; # _item.name "_cell_measurement.pressure" _item.category_id cell_measurement _item.mandatory_code no # _item_aliases.alias_name "_cell_measurement_pressure" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_cell_measurement.pressure_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code kilopascals # save_ # save__cell_measurement.pressure_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell_measurement.pressure. ; # _item.name "_cell_measurement.pressure_esd" _item.category_id cell_measurement _item.mandatory_code no # _item_related.related_name "_cell_measurement.pressure" _item_related.function_code associated_value # _item_type.code float # _item_units.code kilopascals # save_ # save__cell_measurement.radiation _item_description.description ; Description of the radiation used to measure the unit-cell data. See also _cell_measurement.wavelength. ; # _item.name "_cell_measurement.radiation" _item.category_id cell_measurement _item.mandatory_code no # _item_aliases.alias_name "_cell_measurement_radiation" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case neutron "Cu K\a" synchrotron # save_ # save__cell_measurement.reflns_used _item_description.description ; The total number of reflections used to determine the unit cell. These reflections may be specified as CELL_MEASUREMENT_REFLN data items. ; # _item.name "_cell_measurement.reflns_used" _item.category_id cell_measurement _item.mandatory_code no # _item_aliases.alias_name "_cell_measurement_reflns_used" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__cell_measurement.temp _item_description.description ; The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis). ; # _item.name "_cell_measurement.temp" _item.category_id cell_measurement _item.mandatory_code no # _item_aliases.alias_name "_cell_measurement_temperature" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_cell_measurement.temp_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code kelvins # save_ # save__cell_measurement.temp_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _cell_measurement.temp. ; # _item.name "_cell_measurement.temp_esd" _item.category_id cell_measurement _item.mandatory_code no # _item_related.related_name "_cell_measurement.temp" _item_related.function_code associated_value # _item_type.code float # _item_units.code kelvins # save_ # save__cell_measurement.theta_max _item_description.description ; The maximum theta angle of reflections used to measure the unit cell in degrees. ; # _item.name "_cell_measurement.theta_max" _item.category_id cell_measurement _item.mandatory_code no # _item_aliases.alias_name "_cell_measurement_theta_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__cell_measurement.theta_min _item_description.description ; The minimum theta angle of reflections used to measure the unit cell in degrees. ; # _item.name "_cell_measurement.theta_min" _item.category_id cell_measurement _item.mandatory_code no # _item_aliases.alias_name "_cell_measurement_theta_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__cell_measurement.wavelength _item_description.description ; The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be that specified in the category DIFFRN_RADIATION_WAVELENGTH. ; # _item.name "_cell_measurement.wavelength" _item.category_id cell_measurement _item.mandatory_code no # _item_aliases.alias_name "_cell_measurement_wavelength" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save_cell_measurement_refln _category.description ; Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used to determine the crystallographic cell parameters. The CELL_MEASUREMENT_REFLN data items would in general be used only for diffractometer data. ; _category.id cell_measurement_refln _category.mandatory_code no # loop_ _category_key.name "_cell_measurement_refln.index_h" "_cell_measurement_refln.index_k" "_cell_measurement_refln.index_l" # loop_ _category_group.id inclusive_group cell_group # _category_examples.detail ; Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (unpublished). ; _category_examples.case ; loop_ _cell_measurement_refln.index_h _cell_measurement_refln.index_k _cell_measurement_refln.index_l _cell_measurement_refln.theta -2 4 1 8.67 0 3 2 9.45 3 0 2 9.46 -3 4 1 8.93 -2 1 -2 7.53 10 0 0 23.77 0 10 0 23.78 -5 4 1 11.14 # - - - - data truncated for brevity - - - - ; # save_ # save__cell_measurement_refln.index_h _item_description.description ; Miller index h of a reflection used for measurement of the unit cell. ; # _item.name "_cell_measurement_refln.index_h" _item.category_id cell_measurement_refln _item.mandatory_code yes # _item_aliases.alias_name "_cell_measurement_refln_index_h" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_cell_measurement_refln.index_k" "_cell_measurement_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__cell_measurement_refln.index_k _item_description.description ; Miller index k of a reflection used for measurement of the unit cell. ; # _item.name "_cell_measurement_refln.index_k" _item.category_id cell_measurement_refln _item.mandatory_code yes # _item_aliases.alias_name "_cell_measurement_refln_index_k" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_cell_measurement_refln.index_h" "_cell_measurement_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__cell_measurement_refln.index_l _item_description.description ; Miller index l of a reflection used for measurement of the unit cell. ; # _item.name "_cell_measurement_refln.index_l" _item.category_id cell_measurement_refln _item.mandatory_code yes # _item_aliases.alias_name "_cell_measurement_refln_index_l" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_cell_measurement_refln.index_h" "_cell_measurement_refln.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__cell_measurement_refln.theta _item_description.description ; Theta angle for a reflection used for measurement of the unit cell in degrees. ; # _item.name "_cell_measurement_refln.theta" _item.category_id cell_measurement_refln _item.mandatory_code no # _item_aliases.alias_name "_cell_measurement_refln_theta" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save_chem_comp _category.description ; Data items in the CHEM_COMP category give details about each of the chemical components from which the relevant chemical structures can be constructed, such as name, mass or charge. The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND, CHEM_COMP_ANGLE etc. describe the detailed geometry of these chemical components. ; _category.id chem_comp _category.mandatory_code no # _category_key.name "_chem_comp.id" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp.id _chem_comp.model_source _chem_comp.name phe '1987 Protin/Prolsq Ideals file' phenylalanine val '1987 Protin/Prolsq Ideals file' alanine # - - - - data truncated for brevity - - - - ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id chem_comp # save_ # save__chem_comp.formula _item_description.description ; The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. ; # _item.name "_chem_comp.formula" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # _item_examples.case "C18 H19 N7 O8 S" # save_ # save__chem_comp.formula_weight _item_description.description " Formula mass in daltons of the chemical component." # _item.name "_chem_comp.formula_weight" _item.category_id chem_comp _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__chem_comp.id _item_description.description ; The value of _chem_comp.id must uniquely identify each item in the CHEM_COMP list. For protein polymer entities, this is the three-letter code for the amino acid. For nucleic acid polymer entities, this is the one-letter code for the base. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_comp.id" chem_comp yes "_atom_site.label_comp_id" atom_site yes "_chem_comp_atom.comp_id" chem_comp_atom yes "_chem_comp_angle.comp_id" chem_comp_angle yes "_chem_comp_bond.comp_id" chem_comp_bond yes "_chem_comp_chir.comp_id" chem_comp_chir yes "_chem_comp_chir_atom.comp_id" chem_comp_chir_atom yes "_chem_comp_plane.comp_id" chem_comp_plane yes "_chem_comp_plane_atom.comp_id" chem_comp_plane_atom yes "_chem_comp_tor.comp_id" chem_comp_tor yes "_chem_comp_tor_value.comp_id" chem_comp_tor_value yes "_entity_poly_seq.mon_id" entity_poly_seq yes "_geom_angle.atom_site_label_comp_id_1" geom_angle no "_geom_angle.atom_site_label_comp_id_2" geom_angle no "_geom_angle.atom_site_label_comp_id_3" geom_angle no "_geom_bond.atom_site_label_comp_id_1" geom_bond no "_geom_bond.atom_site_label_comp_id_2" geom_bond no "_geom_contact.atom_site_label_comp_id_1" geom_contact no "_geom_contact.atom_site_label_comp_id_2" geom_contact no "_geom_hbond.atom_site_label_comp_id_A" geom_hbond no "_geom_hbond.atom_site_label_comp_id_D" geom_hbond no "_geom_hbond.atom_site_label_comp_id_H" geom_hbond no "_geom_torsion.atom_site_label_comp_id_1" geom_torsion no "_geom_torsion.atom_site_label_comp_id_2" geom_torsion no "_geom_torsion.atom_site_label_comp_id_3" geom_torsion no "_geom_torsion.atom_site_label_comp_id_4" geom_torsion no "_struct_conf.beg_label_comp_id" struct_conf yes "_struct_conf.end_label_comp_id" struct_conf yes "_struct_conn.ptnr1_label_comp_id" struct_conn yes "_struct_conn.ptnr2_label_comp_id" struct_conn yes "_struct_mon_nucl.label_comp_id" struct_mon_nucl yes "_struct_mon_prot.label_comp_id" struct_mon_prot yes "_struct_mon_prot_cis.label_comp_id" struct_mon_prot_cis yes "_struct_ref_seq_dif.mon_id" struct_ref_seq_dif no "_struct_sheet_range.beg_label_comp_id" struct_sheet_range yes "_struct_sheet_range.end_label_comp_id" struct_sheet_range yes "_struct_site_gen.label_comp_id" struct_site_gen yes # loop_ _item_linked.child_name _item_linked.parent_name "_atom_site.label_comp_id" "_chem_comp.id" "_chem_comp_atom.comp_id" "_chem_comp.id" "_chem_comp_chir.comp_id" "_chem_comp.id" "_chem_comp_chir_atom.comp_id" "_chem_comp.id" "_chem_comp_plane.comp_id" "_chem_comp.id" "_chem_comp_plane_atom.comp_id" "_chem_comp.id" "_entity_poly_seq.mon_id" "_chem_comp.id" "_chem_comp_angle.comp_id" "_chem_comp.id" "_chem_comp_bond.comp_id" "_chem_comp.id" "_chem_comp_tor.comp_id" "_chem_comp.id" "_chem_comp_tor_value.comp_id" "_chem_comp.id" "_geom_angle.atom_site_label_comp_id_1" "_atom_site.label_comp_id" "_geom_angle.atom_site_label_comp_id_2" "_atom_site.label_comp_id" "_geom_angle.atom_site_label_comp_id_3" "_atom_site.label_comp_id" "_geom_bond.atom_site_label_comp_id_1" "_atom_site.label_comp_id" "_geom_bond.atom_site_label_comp_id_2" "_atom_site.label_comp_id" "_geom_contact.atom_site_label_comp_id_1" "_atom_site.label_comp_id" "_geom_contact.atom_site_label_comp_id_2" "_atom_site.label_comp_id" "_geom_hbond.atom_site_label_comp_id_A" "_atom_site.label_comp_id" "_geom_hbond.atom_site_label_comp_id_D" "_atom_site.label_comp_id" "_geom_hbond.atom_site_label_comp_id_H" "_atom_site.label_comp_id" "_geom_torsion.atom_site_label_comp_id_1" "_atom_site.label_comp_id" "_geom_torsion.atom_site_label_comp_id_2" "_atom_site.label_comp_id" "_geom_torsion.atom_site_label_comp_id_3" "_atom_site.label_comp_id" "_geom_torsion.atom_site_label_comp_id_4" "_atom_site.label_comp_id" "_struct_conf.beg_label_comp_id" "_atom_site.label_comp_id" "_struct_conf.end_label_comp_id" "_atom_site.label_comp_id" "_struct_conn.ptnr1_label_comp_id" "_atom_site.label_comp_id" "_struct_conn.ptnr2_label_comp_id" "_atom_site.label_comp_id" "_struct_mon_nucl.label_comp_id" "_atom_site.label_comp_id" "_struct_mon_prot.label_comp_id" "_atom_site.label_comp_id" "_struct_mon_prot_cis.label_comp_id" "_atom_site.label_comp_id" "_struct_ref_seq_dif.mon_id" "_entity_poly_seq.mon_id" "_struct_sheet_range.beg_label_comp_id" "_atom_site.label_comp_id" "_struct_sheet_range.end_label_comp_id" "_atom_site.label_comp_id" "_struct_site_gen.label_comp_id" "_atom_site.label_comp_id" # _item_type.code ucode # loop_ _item_examples.case ALA VAL DG C # save_ # save__chem_comp.model_details _item_description.description ; A description of special aspects of the generation of the coordinates for the model of the component. ; # _item.name "_chem_comp.model_details" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # _item_examples.case "geometry idealized but not minimized" # save_ # save__chem_comp.model_erf _item_description.description ; A pointer to an external reference file from which the atomic description of the component is taken. ; # _item.name "_chem_comp.model_erf" _item.category_id chem_comp _item.mandatory_code no # _item_type.code line # save_ # save__chem_comp.model_source _item_description.description " The source of the coordinates for the model of the component." # _item.name "_chem_comp.model_source" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "CSD entry ABCDEF" "built using Quanta/Charmm" # save_ # save__chem_comp.mon_nstd_class _item_description.description ; A description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer. ; # _item.name "_chem_comp.mon_nstd_class" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "iodinated base" "phosphorylated amino acid" "brominated base" "modified amino acid" "glycosylated amino acid" # save_ # save__chem_comp.mon_nstd_details _item_description.description " A description of special details of a nonstandard monomer." # _item.name "_chem_comp.mon_nstd_details" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # save_ # save__chem_comp.mon_nstd_flag _item_description.description ; 'yes' indicates that this is a 'standard' monomer, 'no' indicates that it is 'nonstandard'. Nonstandard monomers should be described in more detail using the _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and _chem_comp.mon_nstd_details data items. ; # _item.name "_chem_comp.mon_nstd_flag" _item.category_id chem_comp _item.mandatory_code no # _item_type.code ucode # _item_default.value no # loop_ _item_enumeration.value _item_enumeration.detail no "the monomer is nonstandard" n 'abbreviation for "no"' yes "the monomer is standard" y 'abbreviation for "yes"' # save_ # save__chem_comp.mon_nstd_parent _item_description.description ; The name of the parent monomer of the nonstandard monomer, if the nonstandard monomer represents a modification of a standard monomer. ; # _item.name "_chem_comp.mon_nstd_parent" _item.category_id chem_comp _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case tyrosine cytosine # save_ # save__chem_comp.mon_nstd_parent_comp_id _item_description.description ; The identifier for the parent component of the nonstandard component. May be be a comma separated list if this component is derived from multiple components. Items in this indirectly point to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp.mon_nstd_parent_comp_id" _item.category_id chem_comp _item.mandatory_code no # _item_type.code uline # save_ # save__chem_comp.name _item_description.description " The full name of the component." # _item.name "_chem_comp.name" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case alanine valine adenine cytosine # save_ # save__chem_comp.number_atoms_all _item_description.description " The total number of atoms in the component." # _item.name "_chem_comp.number_atoms_all" _item.category_id chem_comp _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__chem_comp.number_atoms_nh _item_description.description " The number of non-hydrogen atoms in the component." # _item.name "_chem_comp.number_atoms_nh" _item.category_id chem_comp _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__chem_comp.one_letter_code _item_description.description ; For standard polymer components, the one-letter code for the component. For non-standard polymer components, the one-letter code for parent component if this exists; otherwise, the one-letter code should be given as 'X'. Components that derived from multiple parents components are described by a sequence of one-letter-codes. ; # _item.name "_chem_comp.one_letter_code" _item.category_id chem_comp _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case _item_examples.detail A "alanine or adenine" B "ambiguous asparagine/aspartic acid" R arginine N asparagine D "aspartic acid" C "cysteine or cystine or cytosine" Q glutamine E "glutamic acid" Z "ambiguous glutamine/glutamic acid" G "glycine or guanine" H histidine I isoleucine L leucine K lysine M methionine F phenylalanine P proline S serine T "threonine or thymine" W tryptophan Y tyrosine V valine U uracil O water X other # save_ # save__chem_comp.three_letter_code _item_description.description ; For standard polymer components, the common three-letter code for the component. Non-standard polymer components and non-polymer components are also assigned three-letter-codes. For ambiguous polymer components three-letter code should be given as 'UNK'. Ambiguous ions are assigned the code 'UNX'. Ambiguous non-polymer components are assigned the code 'UNL'. ; # _item.name "_chem_comp.three_letter_code" _item.category_id chem_comp _item.mandatory_code no # _item_type.code uchar5 # loop_ _item_examples.case _item_examples.detail ALA alanine ARG arginine ASN asparagine ASP "aspartic acid" ASX "ambiguous asparagine/aspartic acid" CYS cysteine GLN glutamine GLU "glutamic acid" GLY glycine GLX "ambiguous glutamine/glutamic acid" HIS histidine ILE isoleucine LEU leucine LYS lysine MET methionine PHE phenylalanine PRO proline SER serine THR threonine TRP tryptophan TYR tyrosine VAL valine 1MA 1-methyladenosine 5MC 5-methylcytosine OMC 2(prime)-O-methylcytodine 1MG 1-methylguanosine 2MG N(2)-methylguanosine M2G N(2)-dimethylguanosine 7MG 7-methylguanosine 0MG 2(prime)-O-methylguanosine H2U dihydrouridine 5MU ribosylthymidine PSU pseudouridine ACE "acetic acid" FOR "formic acid" HOH water UNK other # save_ # save__chem_comp.type _item_description.description ; For standard polymer components, the type of the monomer. Note that monomers that will form polymers are of three types: linking monomers, monomers with some type of N-terminal (or 5') cap and monomers with some type of C-terminal (or 3') cap. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_comp.type" chem_comp yes "_chem_comp_link.type_comp_1" chem_comp_link yes "_chem_comp_link.type_comp_2" chem_comp_link yes # loop_ _item_linked.child_name _item_linked.parent_name "_chem_comp_link.type_comp_1" "_chem_comp.type" "_chem_comp_link.type_comp_2" "_chem_comp.type" # _item_type.code uline # loop_ _item_enumeration.value _item_enumeration.detail "D-peptide linking" . "L-peptide linking" . "D-peptide NH3 amino terminus" . "L-peptide NH3 amino terminus" . "D-peptide COOH carboxy terminus" . "L-peptide COOH carboxy terminus" . "DNA linking" . "RNA linking" . "L-RNA linking" . "L-DNA linking" . "DNA OH 5 prime terminus" . "RNA OH 5 prime terminus" . "DNA OH 3 prime terminus" . "RNA OH 3 prime terminus" . "D-saccharide, beta linking" . "D-saccharide, alpha linking" . "L-saccharide, beta linking" . "L-saccharide, alpha linking" . L-saccharide . D-saccharide . saccharide . non-polymer . "peptide linking" . peptide-like . "L-gamma-peptide, C-delta linking" "Iso-peptide linking L-gamma peptide" "D-gamma-peptide, C-delta linking" "Iso-peptide linking D-gamma peptide" "L-beta-peptide, C-gamma linking" "Iso-peptide linking L-beta peptide" "D-beta-peptide, C-gamma linking" "Iso-peptide linking D-beta peptide" other . # save_ # save_chem_comp_angle _category.description ; Data items in the CHEM_COMP_ANGLE category record details about angles in a chemical component. Angles are designated by three atoms, with the second atom forming the vertex of the angle. Target values may be specified as angles in degrees, as a distance between the first and third atoms, or both. ; _category.id chem_comp_angle _category.mandatory_code no # loop_ _category_key.name "_chem_comp_angle.comp_id" "_chem_comp_angle.atom_id_1" "_chem_comp_angle.atom_id_2" "_chem_comp_angle.atom_id_3" # loop_ _category_group.id inclusive_group chem_comp_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle PHE N CA C 110.8 PHE N CA CB 110.1 PHE C CA CB 110.3 PHE C CA HA 108.3 PHE CA C O 118.4 PHE CA C OXT 117.8 PHE CA CB CG 114.0 PHE O C OXT 123.8 PHE CB CG CD1 120.8 PHE CB CG CD2 120.5 ; # save_ # save__chem_comp_angle.atom_id_1 _item_description.description ; The ID of the first of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_angle.atom_id_1" _item.mandatory_code yes # _item_type.code atcode # loop_ _item_dependent.dependent_name "_chem_comp_angle.atom_id_2" "_chem_comp_angle.atom_id_3" # save_ # save__chem_comp_angle.atom_id_2 _item_description.description ; The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_angle.atom_id_2" _item.mandatory_code yes # _item_type.code atcode # loop_ _item_dependent.dependent_name "_chem_comp_angle.atom_id_1" "_chem_comp_angle.atom_id_3" # save_ # save__chem_comp_angle.atom_id_3 _item_description.description ; The ID of the third of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_angle.atom_id_3" _item.mandatory_code yes # _item_type.code atcode # loop_ _item_dependent.dependent_name "_chem_comp_angle.atom_id_1" "_chem_comp_angle.atom_id_2" # save_ # save__chem_comp_angle.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp_angle.comp_id" _item.mandatory_code yes # save_ # save__chem_comp_angle.value_angle _item_description.description ; The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees. ; # _item.name "_chem_comp_angle.value_angle" _item.category_id chem_comp_angle _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_related.related_name "_chem_comp_angle.value_angle_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__chem_comp_angle.value_angle_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_angle. ; # _item.name "_chem_comp_angle.value_angle_esd" _item.category_id chem_comp_angle _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_related.related_name "_chem_comp_angle.value_angle" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # save_ # save__chem_comp_angle.value_dist _item_description.description ; The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3. ; # _item.name "_chem_comp_angle.value_dist" _item.category_id chem_comp_angle _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_comp_angle.value_dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_comp_angle.value_dist_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_dist. ; # _item.name "_chem_comp_angle.value_dist_esd" _item.category_id chem_comp_angle _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_comp_angle.value_dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save_chem_comp_atom _category.description ; Data items in the CHEM_COMP_ATOM category record details about the atoms in a chemical component. Specifying the atomic coordinates for the components in this category is an alternative to specifying the structure of the component via bonds, angles, planes etc. in the appropriate CHEM_COMP subcategories. ; _category.id chem_comp_atom _category.mandatory_code no # loop_ _category_key.name "_chem_comp_atom.comp_id" "_chem_comp_atom.atom_id" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.substruct_code _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z phe N N main 1.20134 0.84658 0.00000 phe CA C main 0.00000 0.00000 0.00000 phe C C main -1.25029 0.88107 0.00000 phe O O main -2.18525 0.66029 -0.78409 phe CB C side 0.00662 -1.03603 1.11081 phe CG C side 0.03254 -0.49711 2.50951 phe CD1 C side -1.15813 -0.12084 3.13467 phe CE1 C side -1.15720 0.38038 4.42732 phe CZ C side 0.05385 0.51332 5.11032 phe CE2 C side 1.26137 0.11613 4.50975 phe CD2 C side 1.23668 -0.38351 3.20288 val N N main 1.20134 0.84658 0.00000 val CA C main 0.00000 0.00000 0.00000 val C C main -1.25029 0.88107 0.00000 val O O main -2.18525 0.66029 -0.78409 val CB C side 0.05260 -0.99339 1.17429 val CG1 C side -0.13288 -0.31545 2.52668 val CG2 C side -0.94265 -2.12930 0.99811 ; # save_ # save__chem_comp_atom.alt_atom_id _item_description.description ; An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group. ; # _item.name "_chem_comp_atom.alt_atom_id" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code line # save_ # save__chem_comp_atom.atom_id _item_description.description ; The value of _chem_comp_atom.atom_id must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. The atom identifiers need not be unique over all atoms in the data block; they need only be unique for each atom in a component. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_comp_atom.atom_id" chem_comp_atom yes "_atom_site.label_atom_id" atom_site yes "_chem_comp_angle.atom_id_1" chem_comp_angle yes "_chem_comp_angle.atom_id_2" chem_comp_angle yes "_chem_comp_angle.atom_id_3" chem_comp_angle yes "_chem_comp_bond.atom_id_1" chem_comp_bond yes "_chem_comp_bond.atom_id_2" chem_comp_bond yes "_chem_comp_chir.atom_id" chem_comp_chir yes "_chem_comp_chir_atom.atom_id" chem_comp_chir_atom yes "_chem_comp_plane_atom.atom_id" chem_comp_plane_atom yes "_chem_comp_tor.atom_id_1" chem_comp_tor yes "_chem_comp_tor.atom_id_2" chem_comp_tor yes "_chem_comp_tor.atom_id_3" chem_comp_tor yes "_chem_comp_tor.atom_id_4" chem_comp_tor yes "_geom_angle.atom_site_label_atom_id_1" geom_angle no "_geom_angle.atom_site_label_atom_id_2" geom_angle no "_geom_angle.atom_site_label_atom_id_3" geom_angle no "_geom_bond.atom_site_label_atom_id_1" geom_bond no "_geom_bond.atom_site_label_atom_id_2" geom_bond no "_geom_contact.atom_site_label_atom_id_1" geom_contact no "_geom_contact.atom_site_label_atom_id_2" geom_contact no "_geom_hbond.atom_site_label_atom_id_A" geom_hbond no "_geom_hbond.atom_site_label_atom_id_D" geom_hbond no "_geom_hbond.atom_site_label_atom_id_H" geom_hbond no "_geom_torsion.atom_site_label_atom_id_1" geom_torsion no "_geom_torsion.atom_site_label_atom_id_2" geom_torsion no "_geom_torsion.atom_site_label_atom_id_3" geom_torsion no "_geom_torsion.atom_site_label_atom_id_4" geom_torsion no "_struct_conn.ptnr1_label_atom_id" struct_conn no "_struct_conn.ptnr2_label_atom_id" struct_conn no "_struct_sheet_hbond.range_1_beg_label_atom_id" struct_sheet_hbond yes "_struct_sheet_hbond.range_1_end_label_atom_id" struct_sheet_hbond yes "_struct_sheet_hbond.range_2_beg_label_atom_id" struct_sheet_hbond yes "_struct_sheet_hbond.range_2_end_label_atom_id" struct_sheet_hbond yes "_struct_site_gen.label_atom_id" struct_site_gen yes # loop_ _item_linked.child_name _item_linked.parent_name "_chem_comp_angle.atom_id_1" "_chem_comp_atom.atom_id" "_chem_comp_angle.atom_id_2" "_chem_comp_atom.atom_id" "_chem_comp_angle.atom_id_3" "_chem_comp_atom.atom_id" "_chem_comp_bond.atom_id_1" "_chem_comp_atom.atom_id" "_chem_comp_bond.atom_id_2" "_chem_comp_atom.atom_id" "_chem_comp_chir.atom_id" "_chem_comp_atom.atom_id" "_chem_comp_chir_atom.atom_id" "_chem_comp_atom.atom_id" "_chem_comp_plane_atom.atom_id" "_chem_comp_atom.atom_id" "_chem_comp_tor.atom_id_1" "_chem_comp_atom.atom_id" "_chem_comp_tor.atom_id_2" "_chem_comp_atom.atom_id" "_chem_comp_tor.atom_id_3" "_chem_comp_atom.atom_id" "_chem_comp_tor.atom_id_4" "_chem_comp_atom.atom_id" "_geom_angle.atom_site_label_atom_id_1" "_atom_site.label_atom_id" "_geom_angle.atom_site_label_atom_id_2" "_atom_site.label_atom_id" "_geom_angle.atom_site_label_atom_id_3" "_atom_site.label_atom_id" "_geom_bond.atom_site_label_atom_id_1" "_atom_site.label_atom_id" "_geom_bond.atom_site_label_atom_id_2" "_atom_site.label_atom_id" "_geom_contact.atom_site_label_atom_id_1" "_atom_site.label_atom_id" "_geom_contact.atom_site_label_atom_id_2" "_atom_site.label_atom_id" "_geom_hbond.atom_site_label_atom_id_A" "_atom_site.label_atom_id" "_geom_hbond.atom_site_label_atom_id_D" "_atom_site.label_atom_id" "_geom_hbond.atom_site_label_atom_id_H" "_atom_site.label_atom_id" "_geom_torsion.atom_site_label_atom_id_1" "_atom_site.label_atom_id" "_geom_torsion.atom_site_label_atom_id_2" "_atom_site.label_atom_id" "_geom_torsion.atom_site_label_atom_id_3" "_atom_site.label_atom_id" "_geom_torsion.atom_site_label_atom_id_4" "_atom_site.label_atom_id" "_struct_conn.ptnr1_label_atom_id" "_atom_site.label_atom_id" "_struct_conn.ptnr2_label_atom_id" "_atom_site.label_atom_id" "_struct_sheet_hbond.range_1_beg_label_atom_id" "_atom_site.label_atom_id" "_struct_sheet_hbond.range_1_end_label_atom_id" "_atom_site.label_atom_id" "_struct_sheet_hbond.range_2_beg_label_atom_id" "_atom_site.label_atom_id" "_struct_sheet_hbond.range_2_end_label_atom_id" "_atom_site.label_atom_id" "_struct_site_gen.label_atom_id" "_atom_site.label_atom_id" # _item_type.code atcode # save_ # save__chem_comp_atom.charge _item_description.description ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; # _item.name "_chem_comp_atom.charge" _item.category_id chem_comp_atom _item.mandatory_code no # _item_default.value 0 # loop_ _item_range.maximum _item_range.minimum 8 8 8 -8 -8 -8 # _item_type.code int # loop_ _item_examples.case _item_examples.detail 1 "for an ammonium nitrogen" -1 "for a chloride ion" # save_ # save__chem_comp_atom.model_Cartn_x _item_description.description ; The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list. ; # _item.name "_chem_comp_atom.model_Cartn_x" _item.category_id chem_comp_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_comp_atom.model_Cartn_y" "_chem_comp_atom.model_Cartn_z" # _item_related.related_name "_chem_comp_atom.model_Cartn_x_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_comp_atom.model_Cartn_x_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_x. ; # _item.name "_chem_comp_atom.model_Cartn_x_esd" _item.category_id chem_comp_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_comp_atom.model_Cartn_y_esd" "_chem_comp_atom.model_Cartn_z_esd" # _item_related.related_name "_chem_comp_atom.model_Cartn_x" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__chem_comp_atom.model_Cartn_y _item_description.description ; The y component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list. ; # _item.name "_chem_comp_atom.model_Cartn_y" _item.category_id chem_comp_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_comp_atom.model_Cartn_x" "_chem_comp_atom.model_Cartn_z" # _item_related.related_name "_chem_comp_atom.model_Cartn_y_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_comp_atom.model_Cartn_y_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_y. ; # _item.name "_chem_comp_atom.model_Cartn_y_esd" _item.category_id chem_comp_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_comp_atom.model_Cartn_x_esd" "_chem_comp_atom.model_Cartn_z_esd" # _item_related.related_name "_chem_comp_atom.model_Cartn_y" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__chem_comp_atom.model_Cartn_z _item_description.description ; The z component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list. ; # _item.name "_chem_comp_atom.model_Cartn_z" _item.category_id chem_comp_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_comp_atom.model_Cartn_x" "_chem_comp_atom.model_Cartn_y" # _item_related.related_name "_chem_comp_atom.model_Cartn_z_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_comp_atom.model_Cartn_z_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_z. ; # _item.name "_chem_comp_atom.model_Cartn_z_esd" _item.category_id chem_comp_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_comp_atom.model_Cartn_x_esd" "_chem_comp_atom.model_Cartn_y_esd" # _item_related.related_name "_chem_comp_atom.model_Cartn_z" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__chem_comp_atom.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp_atom.comp_id" _item.category_id chem_comp_atom _item.mandatory_code yes # _item_type.code ucode # save_ # save__chem_comp_atom.partial_charge _item_description.description " The partial charge assigned to this atom." # _item.name "_chem_comp_atom.partial_charge" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code float # save_ # save__chem_comp_atom.substruct_code _item_description.description ; This data item assigns the atom to a substructure of the component, if appropriate. ; # _item.name "_chem_comp_atom.substruct_code" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail main "main chain of an amino acid" side "side chain of an amino acid" base "base of a nucleic acid" phos "phosphate of a nucleic acid" sugar "sugar of a nucleic acid" none "not appropriate for this monomer" # save_ # save__chem_comp_atom.type_symbol _item_description.description ; The code used to identify the atom species representing this atom type. Normally this code is the element symbol. ; # _item.name "_chem_comp_atom.type_symbol" _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case C N O # save_ # save_chem_comp_bond _category.description ; Data items in the CHEM_COMP_BOND category record details about the bonds between atoms in a chemical component. Target values may be specified as bond orders, as a distance between the two atoms, or both. ; _category.id chem_comp_bond _category.mandatory_code no # loop_ _category_key.name "_chem_comp_bond.comp_id" "_chem_comp_bond.atom_id_1" "_chem_comp_bond.atom_id_2" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order phe N CA sing phe CA C sing phe C O doub phe CB CA sing phe CB CG sing phe CG CD1 arom phe CD1 CE1 arom phe CE1 CZ arom phe CZ CE2 arom phe CE2 CD2 arom phe CD2 CG arom val N CA sing val CA C sing val C O doub val CB CA sing val CB CG1 sing val CB CG2 sing ; # save_ # save__chem_comp_bond.atom_id_1 _item_description.description ; The ID of the first of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_bond.atom_id_1" _item.mandatory_code yes # _item_dependent.dependent_name "_chem_comp_bond.atom_id_2" # save_ # save__chem_comp_bond.atom_id_2 _item_description.description ; The ID of the second of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_bond.atom_id_2" _item.mandatory_code yes # _item_dependent.dependent_name "_chem_comp_bond.atom_id_1" # save_ # save__chem_comp_bond.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp_bond.comp_id" _item.category_id chem_comp_bond _item.mandatory_code yes # save_ # save__chem_comp_bond.value_order _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. ; # _item.name "_chem_comp_bond.value_order" _item.category_id chem_comp_bond _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalized double bond" pi "pi bond" # save_ # save__chem_comp_bond.value_dist _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; # _item.name "_chem_comp_bond.value_dist" _item.category_id chem_comp_bond _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_comp_bond.value_dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_comp_bond.value_dist_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_bond.value_dist. ; # _item.name "_chem_comp_bond.value_dist_esd" _item.category_id chem_comp_bond _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_comp_bond.value_dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save_chem_comp_chir _category.description ; Data items in the CHEM_COMP_CHIR category provide details about the chiral centres in a chemical component. The atoms bonded to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM category. ; _category.id chem_comp_chir _category.mandatory_code no # loop_ _category_key.name "_chem_comp_chir.comp_id" "_chem_comp_chir.id" # loop_ _category_group.id inclusive_group chem_comp_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id phe phe1 CA val val1 CA # - - - - data truncated for brevity - - - - ; # save_ # save__chem_comp_chir.atom_id _item_description.description ; The ID of the atom that is a chiral centre. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_chir.atom_id" _item.mandatory_code yes # _item_type.code atcode # save_ # save__chem_comp_chir.atom_config _item_description.description " The chiral configuration of the atom that is a chiral centre." # _item.name "_chem_comp_chir.atom_config" _item.category_id chem_comp_chir _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail R "absolute configuration R" S "absolute configuration S" # save_ # save__chem_comp_chir.id _item_description.description ; The value of _chem_comp_chir.id must uniquely identify a record in the CHEM_COMP_CHIR list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_comp_chir.id" chem_comp_chir yes "_chem_comp_chir_atom.chir_id" chem_comp_chir_atom yes # _item_linked.child_name "_chem_comp_chir_atom.chir_id" _item_linked.parent_name "_chem_comp_chir.id" # _item_type.code code # save_ # save__chem_comp_chir.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp_chir.comp_id" _item.mandatory_code yes # save_ # save__chem_comp_chir.number_atoms_all _item_description.description ; The total number of atoms bonded to the atom specified by _chem_comp_chir.atom_id. ; # _item.name "_chem_comp_chir.number_atoms_all" _item.category_id chem_comp_chir _item.mandatory_code no # _item_type.code int # save_ # save__chem_comp_chir.number_atoms_nh _item_description.description ; The number of non-hydrogen atoms bonded to the atom specified by _chem_comp_chir.atom_id. ; # _item.name "_chem_comp_chir.number_atoms_nh" _item.category_id chem_comp_chir _item.mandatory_code no # _item_type.code int # save_ # save__chem_comp_chir.volume_flag _item_description.description ; A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only. ; # _item.name "_chem_comp_chir.volume_flag" _item.category_id chem_comp_chir _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sign "match magnitude and sign" nosign "match magnitude only" # save_ # save__chem_comp_chir.volume_three _item_description.description ; The chiral volume, V~c~, for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the first atom in the CHEM_COMP_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the second atom in the CHEM_COMP_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the third atom in the CHEM_COMP_CHIR_ATOM list * = the vector dot product X = the vector cross product ; # _item.name "_chem_comp_chir.volume_three" _item.category_id chem_comp_chir _item.mandatory_code no # _item_related.related_name "_chem_comp_chir.volume_three_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_cubed # save_ # save__chem_comp_chir.volume_three_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_chir.volume_three. ; # _item.name "_chem_comp_chir.volume_three_esd" _item.category_id chem_comp_chir _item.mandatory_code no # _item_related.related_name "_chem_comp_chir.volume_three" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms_cubed # save_ # save_chem_comp_chir_atom _category.description ; Data items in the CHEM_COMP_CHIR_ATOM category enumerate the atoms bonded to a chiral atom within a chemical component. ; _category.id chem_comp_chir_atom _category.mandatory_code no # loop_ _category_key.name "_chem_comp_chir_atom.chir_id" "_chem_comp_chir_atom.atom_id" "_chem_comp_chir_atom.comp_id" # loop_ _category_group.id inclusive_group chem_comp_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_chir_atom.comp_id _chem_comp_chir_atom.chir_id _chem_comp_chir_atom.atom_id phe 1 N phe 1 C phe 1 CB val 1 N val 1 C val 1 CB # - - - - data truncated for brevity - - - - ; # save_ # save__chem_comp_chir_atom.atom_id _item_description.description ; The ID of an atom bonded to the chiral atom. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_chir_atom.atom_id" _item.mandatory_code yes # _item_type.code atcode # save_ # save__chem_comp_chir_atom.chir_id _item_description.description ; This data item is a pointer to _chem_comp_chir.id in the CHEM_COMP_CHIR category. ; # _item.name "_chem_comp_chir_atom.chir_id" _item.mandatory_code yes # save_ # save__chem_comp_chir_atom.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp_chir_atom.comp_id" _item.mandatory_code yes # save_ # save__chem_comp_chir_atom.dev _item_description.description ; The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane. ; # _item.name "_chem_comp_chir_atom.dev" _item.category_id chem_comp_chir_atom _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save_chem_comp_link _category.description ; Data items in the CHEM_COMP_LINK category give details about the links between chemical components. ; _category.id chem_comp_link _category.mandatory_code no # _category_key.name "_chem_comp_link.link_id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__chem_comp_link.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; # _item.name "_chem_comp_link.link_id" _item.mandatory_code yes # save_ # save__chem_comp_link.details _item_description.description ; A description of special aspects of a link between chemical components in the structure. ; # _item.name "_chem_comp_link.details" _item.category_id chem_comp_link _item.mandatory_code no # _item_type.code text # save_ # save__chem_comp_link.type_comp_1 _item_description.description ; The type of the first of the two components joined by the link. This data item is a pointer to _chem_comp.type in the CHEM_COMP category. ; # _item.name "_chem_comp_link.type_comp_1" _item.mandatory_code yes # save_ # save__chem_comp_link.type_comp_2 _item_description.description ; The type of the second of the two components joined by the link. This data item is a pointer to _chem_comp.type in the CHEM_COMP category. ; # _item.name "_chem_comp_link.type_comp_2" _item.mandatory_code yes # save_ # save_chem_comp_plane _category.description ; Data items in the CHEM_COMP_PLANE category provide identifiers for the planes in a chemical component. The atoms in the plane are specified in the CHEM_COMP_PLANE_ATOM category. ; _category.id chem_comp_plane _category.mandatory_code no # loop_ _category_key.name "_chem_comp_plane.comp_id" "_chem_comp_plane.id" # loop_ _category_group.id inclusive_group chem_comp_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_plane.comp_id _chem_comp_plane.id phe phe1 ; # save_ # save__chem_comp_plane.id _item_description.description ; The value of _chem_comp_plane.id must uniquely identify a record in the CHEM_COMP_PLANE list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_comp_plane.id" chem_comp_plane yes "_chem_comp_plane_atom.plane_id" chem_comp_plane_atom yes # _item_linked.child_name "_chem_comp_plane_atom.plane_id" _item_linked.parent_name "_chem_comp_plane.id" # _item_type.code code # save_ # save__chem_comp_plane.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp_plane.comp_id" _item.mandatory_code yes # save_ # save__chem_comp_plane.number_atoms_all _item_description.description " The total number of atoms in the plane." # _item.name "_chem_comp_plane.number_atoms_all" _item.category_id chem_comp_plane _item.mandatory_code no # _item_type.code int # save_ # save__chem_comp_plane.number_atoms_nh _item_description.description " The number of non-hydrogen atoms in the plane." # _item.name "_chem_comp_plane.number_atoms_nh" _item.category_id chem_comp_plane _item.mandatory_code no # _item_type.code int # save_ # save_chem_comp_plane_atom _category.description ; Data items in the CHEM_COMP_PLANE_ATOM category enumerate the atoms in a plane within a chemical component. ; _category.id chem_comp_plane_atom _category.mandatory_code no # loop_ _category_key.name "_chem_comp_plane_atom.plane_id" "_chem_comp_plane_atom.atom_id" "_chem_comp_plane_atom.comp_id" # loop_ _category_group.id inclusive_group chem_comp_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.atom_id phe1 phe CB phe1 phe CG phe1 phe CD1 phe1 phe CE1 phe1 phe CZ phe1 phe CE2 phe1 phe CD2 ; # save_ # save__chem_comp_plane_atom.atom_id _item_description.description ; The ID of an atom involved in the plane. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_plane_atom.atom_id" _item.mandatory_code yes # _item_type.code atcode # save_ # save__chem_comp_plane_atom.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp_plane_atom.comp_id" _item.mandatory_code yes # save_ # save__chem_comp_plane_atom.plane_id _item_description.description ; This data item is a pointer to _chem_comp_plane.id in the CHEM_COMP_PLANE category. ; # _item.name "_chem_comp_plane_atom.plane_id" _item.mandatory_code yes # _item_type.code code # save_ # save__chem_comp_plane_atom.dist_esd _item_description.description ; This data item is the standard deviation of the out-of-plane distance for this atom. ; # _item.name "_chem_comp_plane_atom.dist_esd" _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save_chem_comp_tor _category.description ; Data items in the CHEM_COMP_TOR category record details about the torsion angles in a chemical component. As torsion angles can have more than one target value, the target values are specified in the CHEM_COMP_TOR_VALUE category. ; _category.id chem_comp_tor _category.mandatory_code no # loop_ _category_key.name "_chem_comp_tor.comp_id" "_chem_comp_tor.id" # loop_ _category_group.id inclusive_group chem_comp_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 phe phe_chi1 N CA CB CG phe phe_chi2 CA CB CG CD1 phe phe_ring1 CB CG CD1 CE1 phe phe_ring2 CB CG CD2 CE2 phe phe_ring3 CG CD1 CE1 CZ phe phe_ring4 CD1 CE1 CZ CE2 phe phe_ring5 CE1 CZ CE2 CD2 ; # save_ # save__chem_comp_tor.atom_id_1 _item_description.description ; The ID of the first of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_tor.atom_id_1" _item.mandatory_code yes # _item_type.code atcode # loop_ _item_dependent.dependent_name "_chem_comp_tor.atom_id_2" "_chem_comp_tor.atom_id_3" "_chem_comp_tor.atom_id_4" # save_ # save__chem_comp_tor.atom_id_2 _item_description.description ; The ID of the second of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_tor.atom_id_2" _item.mandatory_code yes # _item_type.code atcode # loop_ _item_dependent.dependent_name "_chem_comp_tor.atom_id_1" "_chem_comp_tor.atom_id_3" "_chem_comp_tor.atom_id_4" # save_ # save__chem_comp_tor.atom_id_3 _item_description.description ; The ID of the third of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_tor.atom_id_3" _item.mandatory_code yes # _item_type.code atcode # loop_ _item_dependent.dependent_name "_chem_comp_tor.atom_id_1" "_chem_comp_tor.atom_id_2" "_chem_comp_tor.atom_id_4" # save_ # save__chem_comp_tor.atom_id_4 _item_description.description ; The ID of the fourth of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_tor.atom_id_4" _item.mandatory_code yes # _item_type.code atcode # loop_ _item_dependent.dependent_name "_chem_comp_tor.atom_id_1" "_chem_comp_tor.atom_id_2" "_chem_comp_tor.atom_id_3" # save_ # save__chem_comp_tor.id _item_description.description ; The value of _chem_comp_tor.id must uniquely identify a record in the CHEM_COMP_TOR list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_comp_tor.id" chem_comp_tor yes "_chem_comp_tor_value.tor_id" chem_comp_tor_value yes # _item_linked.child_name "_chem_comp_tor_value.tor_id" _item_linked.parent_name "_chem_comp_tor.id" # _item_type.code code # save_ # save__chem_comp_tor.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_chem_comp_tor.comp_id" _item.mandatory_code yes # save_ # save_chem_comp_tor_value _category.description ; Data items in the CHEM_COMP_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_COMP_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both. ; _category.id chem_comp_tor_value _category.mandatory_code no # loop_ _category_key.name "_chem_comp_tor_value.tor_id" "_chem_comp_tor_value.comp_id" # loop_ _category_group.id inclusive_group chem_comp_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _chem_comp_tor_value.tor_id _chem_comp_tor_value.comp_id _chem_comp_tor_value.angle _chem_comp_tor_value.dist phe_chi1 phe -60.0 2.88 phe_chi1 phe 180.0 3.72 phe_chi1 phe 60.0 2.88 phe_chi2 phe 90.0 3.34 phe_chi2 phe -90.0 3.34 phe_ring1 phe 180.0 3.75 phe_ring2 phe 180.0 3.75 phe_ring3 phe 0.0 2.80 phe_ring4 phe 0.0 2.80 phe_ring5 phe 0.0 2.80 ; # save_ # save__chem_comp_tor_value.comp_id _item_description.description ; This data item is a pointer to _chem_comp_atom.comp_id in the CHEM_COMP_ATOM category. ; # _item.name "_chem_comp_tor_value.comp_id" _item.mandatory_code yes # save_ # save__chem_comp_tor_value.tor_id _item_description.description ; This data item is a pointer to _chem_comp_tor.id in the CHEM_COMP_TOR category. ; # _item.name "_chem_comp_tor_value.tor_id" _item.mandatory_code yes # save_ # save__chem_comp_tor_value.angle _item_description.description ; A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees. ; # _item.name "_chem_comp_tor_value.angle" _item.category_id chem_comp_tor_value _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_related.related_name "_chem_comp_tor_value.angle_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__chem_comp_tor_value.angle_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_tor_value.angle. ; # _item.name "_chem_comp_tor_value.angle_esd" _item.category_id chem_comp_tor_value _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_related.related_name "_chem_comp_tor_value.angle" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # save_ # save__chem_comp_tor_value.dist _item_description.description ; A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the referenced record in the CHEM_COMP_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value. ; # _item.name "_chem_comp_tor_value.dist" _item.category_id chem_comp_tor_value _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_comp_tor_value.dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_comp_tor_value.dist_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_tor_value.dist. ; # _item.name "_chem_comp_tor_value.dist_esd" _item.category_id chem_comp_tor_value _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_comp_tor_value.dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save_chem_link _category.description ; Data items in the CHEM_LINK category give details about the links between chemical components. ; _category.id chem_link _category.mandatory_code no # _category_key.name "_chem_link.id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__chem_link.id _item_description.description ; The value of _chem_link.id must uniquely identify each item in the CHEM_LINK list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_link.id" chem_link yes "_chem_link_angle.link_id" chem_link_angle yes "_chem_link_bond.link_id" chem_link_bond yes "_chem_link_chir.link_id" chem_link_chir yes "_chem_link_plane.link_id" chem_link_plane yes "_chem_link_tor.link_id" chem_link_tor yes "_chem_comp_link.link_id" chem_comp_link yes "_entity_link.link_id" entity_link yes # loop_ _item_linked.child_name _item_linked.parent_name "_chem_link_angle.link_id" "_chem_link.id" "_chem_link_bond.link_id" "_chem_link.id" "_chem_link_chir.link_id" "_chem_link.id" "_chem_link_plane.link_id" "_chem_link.id" "_chem_link_tor.link_id" "_chem_link.id" "_chem_comp_link.link_id" "_chem_link.id" "_entity_link.link_id" "_chem_link.id" # _item_type.code code # loop_ _item_examples.case peptide "oligosaccharide 1,4" DNA # save_ # save__chem_link.details _item_description.description ; A description of special aspects of a link between chemical components in the structure. ; # _item.name "_chem_link.details" _item.category_id chem_link _item.mandatory_code no # _item_type.code text # save_ # save_chem_link_angle _category.description ; Data items in the CHEM_LINK_ANGLE category record details about angles in a link between chemical components. ; _category.id chem_link_angle _category.mandatory_code no # loop_ _category_key.name "_chem_link_angle.link_id" "_chem_link_angle.atom_id_1" "_chem_link_angle.atom_id_2" "_chem_link_angle.atom_id_3" # loop_ _category_group.id inclusive_group chem_link_group # _category_examples.detail ; Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. ; _category_examples.case ; loop_ _chem_link_angle.link_id _chem_link_angle.value_angle _chem_link_angle.value_angle_esd _chem_link_angle.atom_id_1 _chem_link_angle.atom_1_comp_id _chem_link_angle.atom_id_2 _chem_link_angle.atom_2_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.atom_3_comp_id PEPTIDE 111.2 2.8 N 1 CA 1 C 1 PEPTIDE 120.8 1.7 CA 1 C 1 O 1 PEPTIDE 116.2 2.0 CA 1 C 1 N 2 PEPTIDE 123.0 1.6 O 1 C 1 N 2 PEPTIDE 121.7 1.8 C 1 N 2 CA 2 ; # save_ # save__chem_link_angle.atom_1_comp_id _item_description.description ; This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_angle.atom_1_comp_id" _item.category_id chem_link_angle _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_link_angle.atom_2_comp_id" "_chem_link_angle.atom_3_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_angle.atom_2_comp_id _item_description.description ; This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_angle.atom_2_comp_id" _item.category_id chem_link_angle _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_link_angle.atom_1_comp_id" "_chem_link_angle.atom_3_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_angle.atom_3_comp_id _item_description.description ; This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_angle.atom_3_comp_id" _item.category_id chem_link_angle _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_link_angle.atom_1_comp_id" "_chem_link_angle.atom_2_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_angle.atom_id_1 _item_description.description ; The ID of the first of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_1_comp_id). ; # _item.name "_chem_link_angle.atom_id_1" _item.category_id chem_link_angle _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_chem_link_angle.atom_id_2" "_chem_link_angle.atom_id_3" # _item_type.code code # save_ # save__chem_link_angle.atom_id_2 _item_description.description ; The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_2_comp_id). ; # _item.name "_chem_link_angle.atom_id_2" _item.category_id chem_link_angle _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_chem_link_angle.atom_id_1" "_chem_link_angle.atom_id_3" # _item_type.code code # save_ # save__chem_link_angle.atom_id_3 _item_description.description ; The ID of the third of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_3_comp_id). ; # _item.name "_chem_link_angle.atom_id_3" _item.category_id chem_link_angle _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_chem_link_angle.atom_id_1" "_chem_link_angle.atom_id_2" # _item_type.code code # save_ # save__chem_link_angle.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; # _item.name "_chem_link_angle.link_id" _item.mandatory_code yes # save_ # save__chem_link_angle.value_angle _item_description.description ; The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees. ; # _item.name "_chem_link_angle.value_angle" _item.category_id chem_link_angle _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_related.related_name "_chem_link_angle.value_angle_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__chem_link_angle.value_angle_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_link_angle.value_angle. ; # _item.name "_chem_link_angle.value_angle_esd" _item.category_id chem_link_angle _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_related.related_name "_chem_link_angle.value_angle" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # save_ # save__chem_link_angle.value_dist _item_description.description ; The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3. ; # _item.name "_chem_link_angle.value_dist" _item.category_id chem_link_angle _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_link_angle.value_dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_link_angle.value_dist_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_dist. ; # _item.name "_chem_link_angle.value_dist_esd" _item.category_id chem_link_angle _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_link_angle.value_dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save_chem_link_bond _category.description ; Data items in the CHEM_LINK_BOND category record details about bonds in a link between components in the chemical structure. ; _category.id chem_link_bond _category.mandatory_code no # loop_ _category_key.name "_chem_link_bond.link_id" "_chem_link_bond.atom_id_1" "_chem_link_bond.atom_id_2" # loop_ _category_group.id inclusive_group chem_link_group # _category_examples.detail ; Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. ; _category_examples.case ; loop_ _chem_link_bond.link_id _chem_link_bond.value_dist _chem_link_bond.value_dist_esd _chem_link_bond.atom_id_1 _chem_link_bond.atom_1_comp_id _chem_link_bond.atom_id_2 _chem_link_bond.atom_2_comp_id PEPTIDE 1.458 0.019 N 1 CA 1 PEPTIDE 1.525 0.021 CA 1 C 1 PEPTIDE 1.329 0.014 C 1 N 2 PEPTIDE 1.231 0.020 C 1 O 1 ; # save_ # save__chem_link_bond.atom_1_comp_id _item_description.description ; This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_bond.atom_1_comp_id" _item.category_id chem_link_bond _item.mandatory_code no # _item_dependent.dependent_name "_chem_link_bond.atom_2_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_bond.atom_2_comp_id _item_description.description ; This data item indicates whether atom 2 is found in the first or the second of the two chemical components connected by the link. ; # _item.name "_chem_link_bond.atom_2_comp_id" _item.category_id chem_link_bond _item.mandatory_code no # _item_dependent.dependent_name "_chem_link_bond.atom_1_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_bond.atom_id_1 _item_description.description ; The ID of the first of the two atoms that define the bond. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; # _item.name "_chem_link_bond.atom_id_1" _item.category_id chem_link_bond _item.mandatory_code yes # _item_dependent.dependent_name "_chem_link_bond.atom_id_2" # _item_type.code code # save_ # save__chem_link_bond.atom_id_2 _item_description.description ; The ID of the second of the two atoms that define the bond. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense. ; # _item.name "_chem_link_bond.atom_id_2" _item.category_id chem_link_bond _item.mandatory_code yes # _item_dependent.dependent_name "_chem_link_bond.atom_id_1" # _item_type.code code # save_ # save__chem_link_bond.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; # _item.name "_chem_link_bond.link_id" _item.mandatory_code yes # save_ # save__chem_link_bond.value_dist _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance. ; # _item.name "_chem_link_bond.value_dist" _item.category_id chem_link_bond _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_link_bond.value_dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_link_bond.value_dist_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_link_bond.value_dist. ; # _item.name "_chem_link_bond.value_dist_esd" _item.category_id chem_link_bond _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_link_bond.value_dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save__chem_link_bond.value_order _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. ; # _item.name "_chem_link_bond.value_order" _item.category_id chem_link_bond _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalized double bond" pi "pi bond" # save_ # save_chem_link_chir _category.description ; Data items in the CHEM_LINK_CHIR category provide details about the chiral centres in a link between two chemical components. The atoms bonded to the chiral atom are specified in the CHEM_LINK_CHIR_ATOM category. ; _category.id chem_link_chir _category.mandatory_code no # loop_ _category_key.name "_chem_link_chir.link_id" "_chem_link_chir.id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__chem_link_chir.atom_comp_id _item_description.description ; This data item indicates whether the chiral atom is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_chir.atom_comp_id" _item.category_id chem_link_chir _item.mandatory_code no # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_chir.atom_id _item_description.description ; The ID of the atom that is a chiral centre. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; # _item.name "_chem_link_chir.atom_id" _item.mandatory_code yes # _item_type.code code # save_ # save__chem_link_chir.atom_config _item_description.description " The chiral configuration of the atom that is a chiral centre." # _item.name "_chem_link_chir.atom_config" _item.category_id chem_link_chir _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail R "absolute configuration R" S "absolute configuration S" # save_ # save__chem_link_chir.id _item_description.description ; The value of _chem_link_chir.id must uniquely identify a record in the CHEM_LINK_CHIR list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_link_chir.id" chem_link_chir yes "_chem_link_chir_atom.chir_id" chem_link_chir_atom yes # _item_linked.child_name "_chem_link_chir_atom.chir_id" _item_linked.parent_name "_chem_link_chir.id" # _item_type.code code # save_ # save__chem_link_chir.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; # _item.name "_chem_link_chir.link_id" _item.mandatory_code yes # save_ # save__chem_link_chir.number_atoms_all _item_description.description ; The total number of atoms bonded to the atom specified by _chem_link_chir.atom_id. ; # _item.name "_chem_link_chir.number_atoms_all" _item.category_id chem_link_chir _item.mandatory_code no # _item_type.code int # save_ # save__chem_link_chir.number_atoms_nh _item_description.description ; The number of non-hydrogen atoms bonded to the atom specified by _chem_link_chir.atom_id. ; # _item.name "_chem_link_chir.number_atoms_nh" _item.category_id chem_link_chir _item.mandatory_code no # _item_type.code int # save_ # save__chem_link_chir.volume_flag _item_description.description ; A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only. ; # _item.name "_chem_link_chir.volume_flag" _item.category_id chem_link_chir _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sign "match magnitude and sign" nosign "match magnitude only" # save_ # save__chem_link_chir.volume_three _item_description.description ; The chiral volume, V(c), for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_link_chir.atom_id to the first atom in the CHEM_LINK_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_link_chir.atom_id to the second atom in the CHEM_LINK_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_link_chir.atom_id to the third atom in the CHEM_LINK_CHIR_ATOM list * = the vector dot product X = the vector cross product ; # _item.name "_chem_link_chir.volume_three" _item.category_id chem_link_chir _item.mandatory_code no # _item_related.related_name "_chem_link_chir.volume_three_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms_cubed # save_ # save__chem_link_chir.volume_three_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_link_chir.volume_three. ; # _item.name "_chem_link_chir.volume_three_esd" _item.category_id chem_link_chir _item.mandatory_code no # _item_related.related_name "_chem_link_chir.volume_three" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms_cubed # save_ # save_chem_link_chir_atom _category.description ; Data items in the CHEM_LINK_CHIR_ATOM category enumerate the atoms bonded to a chiral atom in a link between two chemical components. ; _category.id chem_link_chir_atom _category.mandatory_code no # loop_ _category_key.name "_chem_link_chir_atom.chir_id" "_chem_link_chir_atom.atom_id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__chem_link_chir_atom.atom_comp_id _item_description.description ; This data item indicates whether the atom bonded to a chiral atom is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_chir_atom.atom_comp_id" _item.category_id chem_link_chir_atom _item.mandatory_code no # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_chir_atom.atom_id _item_description.description ; The ID of an atom bonded to the chiral atom. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; # _item.name "_chem_link_chir_atom.atom_id" _item.mandatory_code yes # _item_type.code code # save_ # save__chem_link_chir_atom.chir_id _item_description.description ; This data item is a pointer to _chem_link_chir.id in the CHEM_LINK_CHIR category. ; # _item.name "_chem_link_chir_atom.chir_id" _item.mandatory_code yes # save_ # save__chem_link_chir_atom.dev _item_description.description ; The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane. ; # _item.name "_chem_link_chir_atom.dev" _item.category_id chem_link_chir_atom _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save_chem_link_plane _category.description ; Data items in the CHEM_LINK_PLANE category provide identifiers for the planes in a link between two chemical components. The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM category. ; _category.id chem_link_plane _category.mandatory_code no # loop_ _category_key.name "_chem_link_plane.link_id" "_chem_link_plane.id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__chem_link_plane.id _item_description.description ; The value of _chem_link_plane.id must uniquely identify a record in the CHEM_LINK_PLANE list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_link_plane.id" chem_link_plane yes "_chem_link_plane_atom.plane_id" chem_link_plane_atom yes # _item_linked.child_name "_chem_link_plane_atom.plane_id" _item_linked.parent_name "_chem_link_plane.id" # _item_type.code code # save_ # save__chem_link_plane.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; # _item.name "_chem_link_plane.link_id" _item.mandatory_code yes # save_ # save__chem_link_plane.number_atoms_all _item_description.description " The total number of atoms in the plane." # _item.name "_chem_link_plane.number_atoms_all" _item.category_id chem_link_plane _item.mandatory_code no # _item_type.code int # save_ # save__chem_link_plane.number_atoms_nh _item_description.description " The number of non-hydrogen atoms in the plane." # _item.name "_chem_link_plane.number_atoms_nh" _item.category_id chem_link_plane _item.mandatory_code no # _item_type.code int # save_ # save_chem_link_plane_atom _category.description ; Data items in the CHEM_LINK_PLANE_ATOM category enumerate the atoms in a plane in a link between two chemical components. ; _category.id chem_link_plane_atom _category.mandatory_code no # loop_ _category_key.name "_chem_link_plane_atom.plane_id" "_chem_link_plane_atom.atom_id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__chem_link_plane_atom.atom_comp_id _item_description.description ; This data item indicates whether the atom in a plane is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_plane_atom.atom_comp_id" _item.category_id chem_link_plane_atom _item.mandatory_code no # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_plane_atom.atom_id _item_description.description ; The ID of an atom involved in the plane. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; # _item.name "_chem_link_plane_atom.atom_id" _item.mandatory_code yes # _item_type.code code # save_ # save__chem_link_plane_atom.plane_id _item_description.description ; This data item is a pointer to _chem_link_plane.id in the CHEM_LINK_PLANE category. ; # _item.name "_chem_link_plane_atom.plane_id" _item.mandatory_code yes # save_ # save_chem_link_tor _category.description ; Data items in the CHEM_LINK_TOR category record details about the torsion angles in a link between two chemical components. As torsion angles can have more than one target value, the target values are specified in the CHEM_LINK_TOR_VALUE category. ; _category.id chem_link_tor _category.mandatory_code no # loop_ _category_key.name "_chem_link_tor.link_id" "_chem_link_tor.id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__chem_link_tor.atom_1_comp_id _item_description.description ; This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_tor.atom_1_comp_id" _item.category_id chem_link_tor _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_link_tor.atom_2_comp_id" "_chem_link_tor.atom_3_comp_id" "_chem_link_tor.atom_4_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_tor.atom_2_comp_id _item_description.description ; This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_tor.atom_2_comp_id" _item.category_id chem_link_tor _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_link_tor.atom_1_comp_id" "_chem_link_tor.atom_3_comp_id" "_chem_link_tor.atom_4_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_tor.atom_3_comp_id _item_description.description ; This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_tor.atom_3_comp_id" _item.category_id chem_link_tor _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_link_tor.atom_1_comp_id" "_chem_link_tor.atom_2_comp_id" "_chem_link_tor.atom_4_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_tor.atom_4_comp_id _item_description.description ; This data item indicates whether atom 4 is found in the first or the second of the two components connected by the link. ; # _item.name "_chem_link_tor.atom_4_comp_id" _item.category_id chem_link_tor _item.mandatory_code no # loop_ _item_dependent.dependent_name "_chem_link_tor.atom_1_comp_id" "_chem_link_tor.atom_2_comp_id" "_chem_link_tor.atom_3_comp_id" # loop_ _item_enumeration.value _item_enumeration.detail 1 "the atom is in component 1" 2 "the atom is in component 2" # _item_type.code ucode # save_ # save__chem_link_tor.atom_id_1 _item_description.description ; The ID of the first of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; # _item.name "_chem_link_tor.atom_id_1" _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_chem_link_tor.atom_id_2" "_chem_link_tor.atom_id_3" "_chem_link_tor.atom_id_4" # _item_type.code code # save_ # save__chem_link_tor.atom_id_2 _item_description.description ; The ID of the second of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; # _item.name "_chem_link_tor.atom_id_2" _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_chem_link_tor.atom_id_1" "_chem_link_tor.atom_id_3" "_chem_link_tor.atom_id_4" # _item_type.code code # save_ # save__chem_link_tor.atom_id_3 _item_description.description ; The ID of the third of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; # _item.name "_chem_link_tor.atom_id_3" _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_chem_link_tor.atom_id_1" "_chem_link_tor.atom_id_2" "_chem_link_tor.atom_id_4" # _item_type.code code # save_ # save__chem_link_tor.atom_id_4 _item_description.description ; The ID of the fourth of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. ; # _item.name "_chem_link_tor.atom_id_4" _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_chem_link_tor.atom_id_1" "_chem_link_tor.atom_id_2" "_chem_link_tor.atom_id_3" # _item_type.code code # save_ # save__chem_link_tor.id _item_description.description ; The value of _chem_link_tor.id must uniquely identify a record in the CHEM_LINK_TOR list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chem_link_tor.id" chem_link_tor yes "_chem_link_tor_value.tor_id" chem_link_tor_value yes # _item_linked.child_name "_chem_link_tor_value.tor_id" _item_linked.parent_name "_chem_link_tor.id" # _item_type.code code # save_ # save__chem_link_tor.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; # _item.name "_chem_link_tor.link_id" _item.mandatory_code yes # save_ # save_chem_link_tor_value _category.description ; Data items in the CHEM_LINK_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_LINK_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both. ; _category.id chem_link_tor_value _category.mandatory_code no # _category_key.name "_chem_link_tor_value.tor_id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__chem_link_tor_value.tor_id _item_description.description ; This data item is a pointer to _chem_link_tor.id in the CHEM_LINK_TOR category. ; # _item.name "_chem_link_tor_value.tor_id" _item.mandatory_code yes # save_ # save__chem_link_tor_value.angle _item_description.description ; A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees. ; # _item.name "_chem_link_tor_value.angle" _item.category_id chem_link_tor_value _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_related.related_name "_chem_link_tor_value.angle_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__chem_link_tor_value.angle_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_link_tor_value.angle. ; # _item.name "_chem_link_tor_value.angle_esd" _item.category_id chem_link_tor_value _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_related.related_name "_chem_link_tor_value.angle" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # save_ # save__chem_link_tor_value.dist _item_description.description ; A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the referenced record in the CHEM_LINK_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value. ; # _item.name "_chem_link_tor_value.dist" _item.category_id chem_link_tor_value _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_link_tor_value.dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__chem_link_tor_value.dist_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _chem_link_tor_value.dist. ; # _item.name "_chem_link_tor_value.dist_esd" _item.category_id chem_link_tor_value _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_chem_link_tor_value.dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save_chemical _category.description ; Data items in the CHEMICAL category would not in general be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values. ; _category.id chemical _category.mandatory_code no # _category_key.name "_chemical.entry_id" # loop_ _category_group.id inclusive_group chemical_group # _category_examples.detail ; Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767]. ; _category_examples.case ; _chemical.entry_id '9597gaus' _chemical.name_systematic trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0) ; # save_ # save__chemical.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_chemical.entry_id" _item.mandatory_code yes # save_ # save__chemical.compound_source _item_description.description ; Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. ; # _item.name "_chemical.compound_source" _item.category_id chemical _item.mandatory_code no # _item_aliases.alias_name "_chemical_compound_source" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "From Norilsk (USSR)" "Extracted from the bark of Cinchona Naturalis" # save_ # save__chemical.melting_point _item_description.description ; The temperature in kelvins at which the crystalline solid changes to a liquid. ; # _item.name "_chemical.melting_point" _item.category_id chemical _item.mandatory_code no # _item_aliases.alias_name "_chemical_melting_point" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code kelvins # save_ # save__chemical.name_common _item_description.description " Trivial name by which the compound is commonly known." # _item.name "_chemical.name_common" _item.category_id chemical _item.mandatory_code no # _item_aliases.alias_name "_chemical_name_common" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case 1-bromoestradiol # save_ # save__chemical.name_mineral _item_description.description ; Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical.compound_source. ; # _item.name "_chemical.name_mineral" _item.category_id chemical _item.mandatory_code no # _item_aliases.alias_name "_chemical_name_mineral" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case chalcopyrite # save_ # save__chemical.name_structure_type _item_description.description ; Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. ; # _item.name "_chemical.name_structure_type" _item.category_id chemical _item.mandatory_code no # _item_aliases.alias_name "_chemical_name_structure_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case perovskite sphalerite A15 # save_ # save__chemical.name_systematic _item_description.description " IUPAC or Chemical Abstracts full name of the compound." # _item.name "_chemical.name_systematic" _item.category_id chemical _item.mandatory_code no # _item_aliases.alias_name "_chemical_name_systematic" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case 1-bromoestra-1,3,5(10)-triene-3,17\b-diol # save_ # save_chemical_conn_atom _category.description ; Data items in the CHEMICAL_CONN_ATOM category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide, they must also contain symmetry-generated atoms, so that the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always describe a complete chemical entity. ; _category.id chemical_conn_atom _category.mandatory_code no # _category_key.name "_chemical_conn_atom.number" # loop_ _category_group.id inclusive_group chemical_group # _category_examples.detail ; Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. ; _category_examples.case ; loop_ _chemical_conn_atom.number _chemical_conn_atom.type_symbol _chemical_conn_atom.display_x _chemical_conn_atom.display_y _chemical_conn_atom.NCA _chemical_conn_atom.NH 1 S .39 .81 1 0 2 S .39 .96 2 0 3 N .14 .88 3 0 4 C .33 .88 3 0 5 C .11 .96 2 2 6 C .03 .96 2 2 7 C .03 .80 2 2 8 C .11 .80 2 2 9 S .54 .81 1 0 10 S .54 .96 2 0 11 N .80 .88 3 0 12 C .60 .88 3 0 13 C .84 .96 2 2 14 C .91 .96 2 2 15 C .91 .80 2 2 16 C .84 .80 2 2 ; # save_ # save__chemical_conn_atom.charge _item_description.description ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; # _item.name "_chemical_conn_atom.charge" _item.category_id chemical_conn_atom _item.mandatory_code no # _item_aliases.alias_name "_chemical_conn_atom_charge" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 0 # loop_ _item_range.maximum _item_range.minimum 8 8 8 -8 -8 -8 # _item_type.code int # loop_ _item_examples.case _item_examples.detail 1 "for an ammonium nitrogen" -1 "for a chloride ion" # save_ # save__chemical_conn_atom.display_x _item_description.description ; The 2D Cartesian x coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. ; # _item.name "_chemical_conn_atom.display_x" _item.category_id chemical_conn_atom _item.mandatory_code no # _item_aliases.alias_name "_chemical_conn_atom_display_x" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_chemical_conn_atom.display_y" # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # _item_type.code float # save_ # save__chemical_conn_atom.display_y _item_description.description ; The 2D Cartesian y coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. ; # _item.name "_chemical_conn_atom.display_y" _item.category_id chemical_conn_atom _item.mandatory_code no # _item_aliases.alias_name "_chemical_conn_atom_display_y" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_chemical_conn_atom.display_x" # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # _item_type.code float # save_ # save__chemical_conn_atom.NCA _item_description.description " The number of connected atoms excluding terminal hydrogen atoms." # _item.name "_chemical_conn_atom.NCA" _item.category_id chemical_conn_atom _item.mandatory_code no # _item_aliases.alias_name "_chemical_conn_atom_NCA" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__chemical_conn_atom.NH _item_description.description ; The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the ATOM_SITE list. This number is the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the ATOM_SITE list. ; # _item.name "_chemical_conn_atom.NH" _item.category_id chemical_conn_atom _item.mandatory_code no # _item_aliases.alias_name "_chemical_conn_atom_NH" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__chemical_conn_atom.number _item_description.description ; The chemical sequence number to be associated with this atom. Within an ATOM_SITE list, this number must match one of the _atom_site.chemical_conn_number values. ; # loop_ _item.name _item.category_id _item.mandatory_code "_chemical_conn_atom.number" chemical_conn_atom yes "_atom_site.chemical_conn_number" atom_site no "_chemical_conn_bond.atom_1" chemical_conn_bond yes "_chemical_conn_bond.atom_2" chemical_conn_bond yes # _item_aliases.alias_name "_chemical_conn_atom_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_linked.child_name _item_linked.parent_name "_atom_site.chemical_conn_number" "_chemical_conn_atom.number" "_chemical_conn_bond.atom_1" "_chemical_conn_atom.number" "_chemical_conn_bond.atom_2" "_chemical_conn_atom.number" # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__chemical_conn_atom.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; # _item.name "_chemical_conn_atom.type_symbol" _item.mandatory_code yes # _item_aliases.alias_name "_chemical_conn_atom_type_symbol" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save_chemical_conn_bond _category.description ; Data items in the CHEMICAL_CONN_BOND category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_BOND data items specify the connections between the atoms in the CHEMICAL_CONN_ATOM list and the nature of the chemical bond between these atoms. ; _category.id chemical_conn_bond _category.mandatory_code no # loop_ _category_key.name "_chemical_conn_bond.atom_1" "_chemical_conn_bond.atom_2" # loop_ _category_group.id inclusive_group chemical_group # _category_examples.detail ; Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. ; _category_examples.case ; loop_ _chemical_conn_bond.atom_1 _chemical_conn_bond.atom_2 _chemical_conn_bond.type 4 1 doub 4 3 sing 4 2 sing 5 3 sing 6 5 sing 7 6 sing 8 7 sing 8 3 sing 10 2 sing 12 9 doub 12 11 sing 12 10 sing 13 11 sing 14 13 sing 15 14 sing 16 15 sing 16 11 sing 17 5 sing 18 5 sing 19 6 sing 20 6 sing 21 7 sing 22 7 sing 23 8 sing 24 8 sing 25 13 sing 26 13 sing 27 14 sing 28 14 sing 29 15 sing 30 15 sing 31 16 sing 32 16 sing ; # save_ # save__chemical_conn_bond.atom_1 _item_description.description ; This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. ; # _item.name "_chemical_conn_bond.atom_1" _item.mandatory_code yes # _item_aliases.alias_name "_chemical_conn_bond_atom_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_chemical_conn_bond.atom_2" # save_ # save__chemical_conn_bond.atom_2 _item_description.description ; This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. ; # _item.name "_chemical_conn_bond.atom_2" _item.mandatory_code yes # _item_aliases.alias_name "_chemical_conn_bond_atom_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_chemical_conn_bond.atom_1" # save_ # save__chemical_conn_bond.type _item_description.description ; The chemical bond type associated with the connection between the two sites _chemical_conn_bond.atom_1 and _chemical_conn_bond.atom_2. ; # _item.name "_chemical_conn_bond.type" _item.category_id chemical_conn_bond _item.mandatory_code no # _item_aliases.alias_name "_chemical_conn_bond_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalized double bond" pi "pi bond" # save_ # save_chemical_formula _category.description ; Data items in the CHEMICAL_FORMULA category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_FORMULA category specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, _chemical_formula.structural and _chemical_formula.sum. For the data item _chemical_formula.moiety, the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count). (4) Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parenthesis. That is, all element and group multipliers are assumed to be printed as subscripted numbers. (An exception to this rule exists for _chemical_formula.moiety formulae where pre- and post-multipliers are permitted for molecular units.) (5) Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety should be: C, then H, then the other elements in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. ; _category.id chemical_formula _category.mandatory_code no # _category_key.name "_chemical_formula.entry_id" # loop_ _category_group.id inclusive_group chemical_group # _category_examples.detail ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; _category_examples.case ; _chemical_formula.entry_id 'TOZ' _chemical_formula.moiety 'C18 H25 N O3' _chemical_formula.sum 'C18 H25 N O3' _chemical_formula.weight 303.40 ; # save_ # save__chemical_formula.analytical _item_description.description ; Formula determined by standard chemical analysis including trace elements. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (estimated standard deviations). ; # _item.name "_chemical_formula.analytical" _item.category_id chemical_formula _item.mandatory_code no # _item_aliases.alias_name "_chemical_formula_analytical" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "Fe2.45(2) Ni1.60(3) S4" # save_ # save__chemical_formula.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_chemical_formula.entry_id" _item.mandatory_code yes # save_ # save__chemical_formula.iupac _item_description.description ; Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other CHEMICAL_FORMULA data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. ; # _item.name "_chemical_formula.iupac" _item.category_id chemical_formula _item.mandatory_code no # _item_aliases.alias_name "_chemical_formula_iupac" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H" # save_ # save__chemical_formula.moiety _item_description.description ; Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: (1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in the CHEMICAL_FORMULA category description. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. ; # _item.name "_chemical_formula.moiety" _item.category_id chemical_formula _item.mandatory_code no # _item_aliases.alias_name "_chemical_formula_moiety" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "C7 H4 Cl Hg N O3 S" "C12 H17 N4 O S 1+, C6 H2 N3 O7 1-" "C12 H16 N2 O6, 5(H2 O1)" "(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)" # save_ # save__chemical_formula.structural _item_description.description ; See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site data should not be included in this formula (see also _chemical_formula.analytical). ; # _item.name "_chemical_formula.structural" _item.category_id chemical_formula _item.mandatory_code no # _item_aliases.alias_name "_chemical_formula_structural" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "Ca ((Cl O3)2 O)2 (H2 O)6" "(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2" # save_ # save__chemical_formula.sum _item_description.description ; See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) in the CHEMICAL_FORMULA category description. Parentheses are not normally used. ; # _item.name "_chemical_formula.sum" _item.category_id chemical_formula _item.mandatory_code no # _item_aliases.alias_name "_chemical_formula_sum" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "C18 H19 N7 O8 S" # save_ # save__chemical_formula.weight _item_description.description ; Formula mass in daltons. This mass should correspond to the formulae given under _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal.density_diffrn. ; # _item.name "_chemical_formula.weight" _item.category_id chemical_formula _item.mandatory_code no # _item_aliases.alias_name "_chemical_formula_weight" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__chemical_formula.weight_meas _item_description.description " Formula mass in daltons measured by a non-diffraction experiment." # _item.name "_chemical_formula.weight_meas" _item.category_id chemical_formula _item.mandatory_code no # _item_aliases.alias_name "_chemical_formula_weight_meas" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save_citation _category.description ; Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block. ; _category.id citation _category.mandatory_code no # _category_key.name "_citation.id" # loop_ _category_group.id inclusive_group citation_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. ; US 'J. Biol. Chem.' 265 . 14209 14219 1990 HBCHA3 0021-9258 071 . . . ; The publication that directly relates to this coordinate set. ; 2 no ; Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. ; UK 'Nature' 337 . 615 619 1989 NATUAS 0028-0836 006 . . . ; Determination of the structure of the unliganded enzyme. ; 3 no ; Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. ; US 'J. Biol. Chem.' 264 . 1919 1921 1989 HBCHA3 0021-9258 071 . . . ; Crystallization of the unliganded enzyme. ; 4 no ; Human immunodeficiency virus protease. Bacterial expression and characterization of the purified aspartic protease. ; US 'J. Biol. Chem.' 264 . 2307 2312 1989 HBCHA3 0021-9258 071 . . . ; Expression and purification of the enzyme. ; ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id citation # save_ # save__citation.abstract _item_description.description ; Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information. ; # _item.name "_citation.abstract" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_abstract" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__citation.abstract_id_CAS _item_description.description ; The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles. ; # _item.name "_citation.abstract_id_CAS" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_abstract_id_CAS" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__citation.book_id_ISBN _item_description.description ; The International Standard Book Number (ISBN) code assigned to the book cited; relevant for books or book chapters. ; # _item.name "_citation.book_id_ISBN" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_book_id_ISBN" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__citation.book_publisher _item_description.description ; The name of the publisher of the citation; relevant for books or book chapters. ; # _item.name "_citation.book_publisher" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_book_publisher" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "John Wiley and Sons" # save_ # save__citation.book_publisher_city _item_description.description ; The location of the publisher of the citation; relevant for books or book chapters. ; # _item.name "_citation.book_publisher_city" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_book_publisher_city" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case London # save_ # save__citation.book_title _item_description.description ; The title of the book in which the citation appeared; relevant for books or book chapters. ; # _item.name "_citation.book_title" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_book_title" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__citation.coordinate_linkage _item_description.description ; _citation.coordinate_linkage states whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to the creation of the data block, the value of this data item would be 'no'. ; # _item.name "_citation.coordinate_linkage" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_coordinate_linkage" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "citation unrelated to current coordinates" n 'abbreviation for "no"' yes "citation related to current coordinates" y 'abbreviation for "yes"' # save_ # save__citation.country _item_description.description ; The country/region of publication; relevant for books and book chapters. ; # _item.name "_citation.country" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_country" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__citation.database_id_Medline _item_description.description ; Accession number used by Medline to categorize a specific bibliographic entry. ; # _item.name "_citation.database_id_Medline" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_database_id_Medline" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # _item_examples.case 89064067 # save_ # save__citation.details _item_description.description ; A description of special aspects of the relationship of the contents of the data block to the literature item cited. ; # _item.name "_citation.details" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_special_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case ; citation relates to this precise coordinate set ; ; citation relates to earlier low-resolution structure ; ; citation relates to further refinement of structure reported in citation 2 ; # save_ # save__citation.id _item_description.description ; The value of _citation.id must uniquely identify a record in the CITATION list. The _citation.id 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_citation.id" citation yes "_citation_author.citation_id" citation_author yes "_citation_editor.citation_id" citation_editor yes "_software.citation_id" software no # _item_aliases.alias_name "_citation_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_linked.child_name _item_linked.parent_name "_citation_author.citation_id" "_citation.id" "_citation_editor.citation_id" "_citation.id" "_software.citation_id" "_citation.id" # _item_type.code code # loop_ _item_examples.case primary 1 2 # save_ # save__citation.journal_abbrev _item_description.description ; Abbreviated name of the cited journal as given in the Chemical Abstracts Service Source Index. ; # _item.name "_citation.journal_abbrev" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_journal_abbrev" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _item_examples.case "J. Mol. Biol." # _pdbx_item.name "_citation.journal_abbrev" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_citation.journal_abbrev" _pdbx_item_description.description "The PDB (i.e., the Chemical Abstracts) abbreviation for a journal. If you do not know the abbreviation, then give the complete name of the journal and we will try and find it for you. If it is a book or other monographic work, state the full title." # _pdbx_item_examples.name "_citation.journal_abbrev" _pdbx_item_examples.case J.Mol.Biol. _pdbx_item_examples.detail . # save_ # save__citation.journal_id_ASTM _item_description.description ; The American Society for Testing and Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles. ; # _item.name "_citation.journal_id_ASTM" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_journal_id_ASTM" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__citation.journal_id_CSD _item_description.description ; The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB). ; # _item.name "_citation.journal_id_CSD" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_journal_id_CSD" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _item_examples.case 0070 # save_ # save__citation.journal_id_ISSN _item_description.description ; The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles. ; # _item.name "_citation.journal_id_ISSN" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_journal_id_ISSN" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__citation.journal_full _item_description.description " Full name of the cited journal; relevant for journal articles." # _item.name "_citation.journal_full" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_journal_full" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "Journal of Molecular Biology" # save_ # save__citation.journal_issue _item_description.description ; Issue number of the journal cited; relevant for journal articles. ; # _item.name "_citation.journal_issue" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_journal_issue" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _item_examples.case 2 # save_ # save__citation.journal_volume _item_description.description ; Volume number of the journal cited; relevant for journal articles. ; # _item.name "_citation.journal_volume" _item.category_id citation _item.mandatory_code no # _pdbx_item_description.name "_citation.journal_volume" _pdbx_item_description.description "The volume number of the journal in which the article appeared. Example: 317" # _item_aliases.alias_name "_citation_journal_volume" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _item_examples.case 174 # save_ # save__citation.language _item_description.description " Language in which the cited article is written." # _item.name "_citation.language" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_language" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _item_examples.case German # save_ # save__citation.page_first _item_description.description ; The first page of the citation; relevant for journal articles, books and book chapters. ; # _item.name "_citation.page_first" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_page_first" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _pdbx_item_description.name "_citation.page_first" _pdbx_item_description.description "The starting page number of this article." # save_ # save__citation.page_last _item_description.description ; The last page of the citation; relevant for journal articles, books and book chapters. ; # _item.name "_citation.page_last" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_page_last" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _pdbx_item_description.name "_citation.page_last" _pdbx_item_description.description "The last page number of this article." # save_ # save__citation.title _item_description.description ; The title of the citation; relevant for journal articles, books and book chapters. ; # _item.name "_citation.title" _item.category_id citation _item.mandatory_code no # _pdbx_item.name "_citation.title" _pdbx_item.mandatory_code yes # _item_aliases.alias_name "_citation_title" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _pdbx_item_description.name "_citation.title" _pdbx_item_description.description "Title of the article or chapter or part of a book. This should be marked NULL if the author(s) listed wrote the entire book (or other work) and no sub-section of the book is being cited. Example: The Structure of Crystalline Profilin-Beta-Actin" # _item_examples.case ; Structure of diferric duck ovotransferrin at 2.35 Angstroms resolution. ; # save_ # save__citation.year _item_description.description ; The year of the citation; relevant for journal articles, books and book chapters. ; # _item.name "_citation.year" _item.category_id citation _item.mandatory_code no # _item_aliases.alias_name "_citation_year" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # _item_examples.case 1984 # _pdbx_item_description.name "_citation.year" _pdbx_item_description.description "The year of publication of the article. Example: 2002" # save_ # save_citation_author _category.description ; Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list. ; _category.id citation_author _category.mandatory_code no # loop_ _category_key.name "_citation_author.citation_id" "_citation_author.name" "_citation_author.ordinal" # loop_ _category_group.id inclusive_group citation_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _citation_author.citation_id _citation_author.ordinal _citation_author.name primary 1 'Fitzgerald, P.M.D.' primary 2 'McKeever, B.M.' primary 3 'Van Middlesworth, J.F.' primary 4 'Springer, J.P.' primary 5 'Heimbach, J.C.' primary 6 'Leu, C.-T.' primary 7 'Herber, W.K.' primary 8 'Dixon, R.A.F.' primary 9 'Darke, P.L.' 2 1 'Navia, M.A.' 2 2 'Fitzgerald, P.M.D.' 2 3 'McKeever, B.M.' 2 4 'Leu, C.-T.' 2 5 'Heimbach, J.C.' 2 6 'Herber, W.K.' 2 7 'Sigal, I.S.' 2 8 'Darke, P.L.' 2 9 'Springer, J.P.' 3 1 'McKeever, B.M.' 3 2 'Navia, M.A.' 3 3 'Fitzgerald, P.M.D.' 3 4 'Springer, J.P.' 3 5 'Leu, C.-T.' 3 6 'Heimbach, J.C.' 3 7 'Herber, W.K.' 3 8 'Sigal, I.S.' 3 9 'Darke, P.L.' 4 1 'Darke, P.L.' 4 2 'Leu, C.-T.' 4 3 'Davis, L.J.' 4 4 'Heimbach, J.C.' 4 5 'Diehl, R.E.' 4 6 'Hill, W.S.' 4 7 'Dixon, R.A.F.' 4 8 'Sigal, I.S.' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id citation_author # save_ # save__citation_author.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_citation_author.citation_id" _item.mandatory_code yes # _item_aliases.alias_name "_citation_author_citation_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__citation_author.name _item_description.description ; Name of an author of the citation; relevant for journal articles, books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; # _item.name "_citation_author.name" _item.category_id citation_author _item.mandatory_code yes # _item_aliases.alias_name "_citation_author_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" # _pdbx_item.name "_citation_author.name" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_citation_author.name" _pdbx_item_description.description "Author of a journal article, book chapter, whole book, or thesis. It is not to be used for editor(s) names. Provide the authors' name by using surname (family, or last name), a comma, followed by period separated initials for first and middle names. The word Junior is abbreviated as Jr. Umlauts and other character modifiers should not be included." # _pdbx_item_examples.name "_citation_author.name" _pdbx_item_examples.case "Jones, T.J." _pdbx_item_examples.detail . # _pdbx_item_type.name "_citation_author.name" _pdbx_item_type.code author # save_ # save__citation_author.ordinal _item_description.description ; This data item defines the order of the author's name in the list of authors of a citation. ; # _item.name "_citation_author.ordinal" _item.category_id citation_author _item.mandatory_code yes # _item_aliases.alias_name "_citation_author_ordinal" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__citation_author.identifier_ORCID _item_description.description " The Open Researcher and Contributor ID (ORCID)." # _item.name "_citation_author.identifier_ORCID" _item.category_id citation_author _item.mandatory_code no # _item_type.code orcid_id # _item_examples.case 0000-0002-6681-547X # save_ # save_citation_editor _category.description ; Data items in the CITATION_EDITOR category record details about the editors associated with the books or book chapters cited in the CITATION list. ; _category.id citation_editor _category.mandatory_code no # loop_ _category_key.name "_citation_editor.citation_id" "_citation_editor.name" # loop_ _category_group.id inclusive_group citation_group # _category_examples.detail ; Example 1 - hypothetical example. ; _category_examples.case ; loop_ _citation_editor.citation_id _citation_editor.name 5 'McKeever, B.M.' 5 'Navia, M.A.' 5 'Fitzgerald, P.M.D.' 5 'Springer, J.P.' ; # save_ # save__citation_editor.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_citation_editor.citation_id" _item.mandatory_code yes # _item_aliases.alias_name "_citation_editor_citation_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__citation_editor.name _item_description.description ; Names of an editor of the citation; relevant for books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). ; # _item.name "_citation_editor.name" _item.category_id citation_editor _item.mandatory_code yes # _item_aliases.alias_name "_citation_editor_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" # save_ # save__citation_editor.ordinal _item_description.description ; This data item defines the order of the editor's name in the list of editors of a citation. ; # _item.name "_citation_editor.ordinal" _item.category_id citation_editor _item.mandatory_code no # _item_aliases.alias_name "_citation_editor_ordinal" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save_computing _category.description ; Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. Data items in this category would not, in general, be used in a macromolecular CIF. The category SOFTWARE, which allows a more detailed description of computer programs and their attributes to be given, would be used instead. ; _category.id computing _category.mandatory_code no # _category_key.name "_computing.entry_id" # loop_ _category_group.id inclusive_group computing_group # _category_examples.detail ; Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417]. ; _category_examples.case ; _computing.entry_id '1ABC' _computing.data_collection 'CAD-4 (Enraf-Nonius, 1989)' _computing.cell_refinement 'CAD-4 (Enraf-Nonius, 1989)' _computing.data_reduction 'CFEO (Solans, 1978)' _computing.structure_solution 'SHELXS86 (Sheldrick, 1990)' _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing.molecular_graphics 'ORTEPII (Johnson, 1976)' _computing.publication_material 'PARST (Nardelli, 1983)' ; # _pdbx_category_context.type WWPDB_DEPRECATED _pdbx_category_context.category_id computing # save_ # save__computing.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_computing.entry_id" _item.mandatory_code yes # save_ # save__computing.cell_refinement _item_description.description ; Software used for cell refinement. Give the program or package name and a brief reference. ; # _item.name "_computing.cell_refinement" _item.category_id computing _item.mandatory_code no # _item_aliases.alias_name "_computing_cell_refinement" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "CAD4 (Enraf-Nonius, 1989)" # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # save_ # save__computing.data_collection _item_description.description ; Software used for data collection. Give the program or package name and a brief reference. ; # _item.name "_computing.data_collection" _item.category_id computing _item.mandatory_code no # _item_aliases.alias_name "_computing_data_collection" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "CAD4 (Enraf-Nonius, 1989)" # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # save_ # save__computing.data_reduction _item_description.description ; Software used for data reduction. Give the program or package name and a brief reference. ; # _item.name "_computing.data_reduction" _item.category_id computing _item.mandatory_code no # _item_aliases.alias_name "_computing_data_reduction" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)" # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # save_ # save__computing.molecular_graphics _item_description.description ; Software used for molecular graphics. Give the program or package name and a brief reference. ; # _item.name "_computing.molecular_graphics" _item.category_id computing _item.mandatory_code no # _item_aliases.alias_name "_computing_molecular_graphics" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "FRODO (Jones, 1986), ORTEP (Johnson, 1965)" # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # save_ # save__computing.publication_material _item_description.description ; Software used for generating material for publication. Give the program or package name and a brief reference. ; # _item.name "_computing.publication_material" _item.category_id computing _item.mandatory_code no # _item_aliases.alias_name "_computing_publication_material" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # save_ # save__computing.structure_refinement _item_description.description ; Software used for refinement of the structure. Give the program or package name and a brief reference. ; # _item.name "_computing.structure_refinement" _item.category_id computing _item.mandatory_code no # _item_aliases.alias_name "_computing_structure_refinement" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "SHELX85 (Sheldrick, 1985)" "X-PLOR (Brunger, 1992)" # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_computing.structure_refinement" CNS . "_computing.structure_refinement" CORELS . "_computing.structure_refinement" GPRLSA . "_computing.structure_refinement" JACK-LEVITT . "_computing.structure_refinement" NUCLSQ . "_computing.structure_refinement" PHENIX . "_computing.structure_refinement" PROFFT . "_computing.structure_refinement" PROLSQ . "_computing.structure_refinement" REFMAC . "_computing.structure_refinement" RESTRAIN . "_computing.structure_refinement" SHELXL . "_computing.structure_refinement" TNT . "_computing.structure_refinement" X-PLOR . "_computing.structure_refinement" XTALVIEW . # save_ # save__computing.structure_solution _item_description.description ; Software used for solution of the structure. Give the program or package name and a brief reference. ; # _item.name "_computing.structure_solution" _item.category_id computing _item.mandatory_code no # _item_aliases.alias_name "_computing_structure_solution" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "SHELX85 (Sheldrick, 1985)" # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_computing.structure_solution" AMoRE . "_computing.structure_solution" CNS . "_computing.structure_solution" DM . "_computing.structure_solution" GLRF . "_computing.structure_solution" ISIR . "_computing.structure_solution" MADSYS . "_computing.structure_solution" MERLOT . "_computing.structure_solution" MLPHARE . "_computing.structure_solution" PHASES . "_computing.structure_solution" PHASER . "_computing.structure_solution" SHARP . "_computing.structure_solution" SHELXS . "_computing.structure_solution" SOLVE . "_computing.structure_solution" SQUASH . "_computing.structure_solution" SnB . "_computing.structure_solution" TNT . "_computing.structure_solution" X-PLOR . "_computing.structure_solution" XFIT . # save_ # save_database _category.description ; Data items in the DATABASE category have been superseded by data items in the DATABASE_2 category. They are included here only for compliance with older CIFs. ; _category.id database _category.mandatory_code no # _category_key.name "_database.entry_id" # loop_ _category_group.id inclusive_group compliance_group # save_ # save__database.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_database.entry_id" _item.mandatory_code yes # save_ # save__database.journal_ASTM _item_description.description ; The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service. ; # _item.name "_database.journal_ASTM" _item.category_id database _item.mandatory_code no # _item_aliases.alias_name "_database_journal_ASTM" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__database.journal_CSD _item_description.description " The journal code used in the Cambridge Structural Database." # _item.name "_database.journal_CSD" _item.category_id database _item.mandatory_code no # _item_aliases.alias_name "_database_journal_CSD" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save_database_2 _category.description ; Data items in the DATABASE_2 category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a data block if they originate from that source. The name of this category, DATABASE_2, arose because the category name DATABASE was already in use in the core CIF dictionary, but was used differently from the way it needed to be used in the mmCIF dictionary. Since CIF data names cannot be changed once they have been adopted, a new category had to be created. ; _category.id database_2 _category.mandatory_code no # loop_ _category_key.name "_database_2.database_id" "_database_2.database_code" # loop_ _category_group.id inclusive_group database_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _database_2.database_id 'PDB' _database_2.database_code '5HVP' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id database_2 # save_ # save__database_2.database_id _item_description.description " An abbreviation that identifies the database." # _item.name "_database_2.database_id" _item.category_id database_2 _item.mandatory_code yes # loop_ _item_related.related_name _item_related.function_code "_database.code_CAS" replaces "_database.code_CSD" replaces "_database.code_ICSD" replaces "_database.code_MDF" replaces "_database.code_NBS" replaces "_database.code_PDF" replaces # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail AlphaFoldDB " AlphaFoldDB" CAS " Chemical Abstracts" CSD ; Cambridge Structural Database (organic and metal-organic compounds) ; EMDB " Electron Microscopy Data Bank" ICSD " Inorganic Crystal Structure Database" ModelArchive " ModelArchive" MDF " Metals Data File (metal structures)" MODBASE " Database of Comparative Protein Structure Models" NDB " Nucleic Acid Database" NBS ; NBS (NIST) Crystal Data Database (lattice parameters) ; PDB " Protein Data Bank" PDF " Powder Diffraction File (JCPDS/ICDD)" RCSB " Research Collaboratory for Structural Bioinformatics" SWISS-MODEL_REPOSITORY " Swiss-Model Repository" EBI " European Bioinformatics Institute" PDBE " Protein Data Bank Europe" BMRB " Biological Magnetic Reference Data Bank" WWPDB " Worldwide Protein Data Bank" PDB_ACC " Protein Data Bank Versioned Accession" # save_ # save__database_2.database_code _item_description.description ; The code assigned by the database identified in _database_2.database_id. ; # _item.name "_database_2.database_code" _item.category_id database_2 _item.mandatory_code yes # loop_ _item_related.related_name _item_related.function_code "_database.code_CAS" replaces "_database.code_CSD" replaces "_database.code_ICSD" replaces "_database.code_MDF" replaces "_database.code_NBS" replaces "_database.code_PDF" replaces # _item_type.code line # loop_ _item_examples.case 1ABC ABCDEF # save_ # save__database_2.pdbx_database_accession _item_description.description ; Extended accession code issued for for _database_2.database_code assigned by the database identified in _database_2.database_id. ; # _item.name "_database_2.pdbx_database_accession" _item.category_id database_2 _item.mandatory_code no # _item_type.code code # _item_examples.case pdb_00006lu7 # save_ # save__database_2.pdbx_DOI _item_description.description ; Document Object Identifier (DOI) for this entry registered with http://crossref.org. ; # _item.name "_database_2.pdbx_DOI" _item.category_id database_2 _item.mandatory_code no # _item_type.code line # _item_examples.case 10.2210/pdb6lu7/pdb # save_ # save_database_PDB_caveat _category.description ; Data items in the DATABASE_PDB_CAVEAT category record details about features of the data block flagged as 'caveats' by the Protein Data Bank (PDB). These data items are included only for consistency with PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. ; _category.id database_PDB_caveat _category.mandatory_code no # _category_key.name "_database_PDB_caveat.id" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.detail ; Example 1 - hypothetical example. ; _category_examples.case ; loop_ _database_PDB_caveat.id _database_PDB_caveat.text 1 ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS ; 2 ; UNCORRECTABLE AT THIS TIME ; ; # save_ # save__database_PDB_caveat.id _item_description.description " A unique identifier for the PDB caveat record." # _item.name "_database_PDB_caveat.id" _item.category_id database_PDB_caveat _item.mandatory_code yes # _item_type.code int # save_ # save__database_PDB_caveat.text _item_description.description " The full text of the PDB caveat record." # _item.name "_database_PDB_caveat.text" _item.category_id database_PDB_caveat _item.mandatory_code no # _item_type.code text # save_ # save_database_PDB_matrix _category.description ; The DATABASE_PDB_MATRIX category provides placeholders for transformation matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. ; _category.id database_PDB_matrix _category.mandatory_code no # _category_key.name "_database_PDB_matrix.entry_id" # loop_ _category_group.id inclusive_group database_group pdbx_group # save_ # save__database_PDB_matrix.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_database_PDB_matrix.entry_id" _item.mandatory_code yes # save_ # save__database_PDB_matrix.origx[1][1] _item_description.description " The [1][1] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[1][1]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 1.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx[1][2] _item_description.description " The [1][2] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[1][2]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx[1][3] _item_description.description " The [1][3] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[1][3]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx[2][1] _item_description.description " The [2][1] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[2][1]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx[2][2] _item_description.description " The [2][2] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[2][2]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 1.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx[2][3] _item_description.description " The [2][3] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[2][3]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx[3][1] _item_description.description " The [3][1] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[3][1]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx[3][2] _item_description.description " The [3][2] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[3][2]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx[3][3] _item_description.description " The [3][3] element of the PDB ORIGX matrix." # _item.name "_database_PDB_matrix.origx[3][3]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 1.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.origx_vector[1] _item_description.description " The [1] element of the PDB ORIGX vector." # _item.name "_database_PDB_matrix.origx_vector[1]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save__database_PDB_matrix.origx_vector[2] _item_description.description " The [2] element of the PDB ORIGX vector." # _item.name "_database_PDB_matrix.origx_vector[2]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save__database_PDB_matrix.origx_vector[3] _item_description.description " The [3] element of the PDB ORIGX vector." # _item.name "_database_PDB_matrix.origx_vector[3]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save__database_PDB_matrix.scale[1][1] _item_description.description " The [1][1] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[1][1]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 1.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale[1][2] _item_description.description " The [1][2] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[1][2]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale[1][3] _item_description.description " The [1][3] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[1][3]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale[2][1] _item_description.description " The [2][1] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[2][1]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale[2][2] _item_description.description " The [2][2] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[2][2]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 1.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale[2][3] _item_description.description " The [2][3] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[2][3]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale[3][1] _item_description.description " The [3][1] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[3][1]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale[3][2] _item_description.description " The [3][2] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[3][2]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale[3][3] _item_description.description " The [3][3] element of the PDB SCALE matrix." # _item.name "_database_PDB_matrix.scale[3][3]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 1.0 # _item_sub_category.id matrix # _item_type.code float # save_ # save__database_PDB_matrix.scale_vector[1] _item_description.description " The [1] element of the PDB SCALE vector." # _item.name "_database_PDB_matrix.scale_vector[1]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save__database_PDB_matrix.scale_vector[2] _item_description.description " The [2] element of the PDB SCALE vector." # _item.name "_database_PDB_matrix.scale_vector[2]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save__database_PDB_matrix.scale_vector[3] _item_description.description " The [3] element of the PDB SCALE vector." # _item.name "_database_PDB_matrix.scale_vector[3]" _item.category_id database_PDB_matrix _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save_database_PDB_remark _category.description ; Data items in the DATABASE_PDB_REMARK category record details about the data block as archived by the Protein Data Bank (PDB). Some data appearing in PDB REMARK records can be algorithmically extracted into the appropriate data items in the data block. These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. NOTE: These remark records in this category are not uniformly annotated by the PDB and may not be consistent with nomenclature or labeling used in the entry. ; _category.id database_PDB_remark _category.mandatory_code no # _category_key.name "_database_PDB_remark.id" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I). RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE WEIGHTS OF THE CORRESPONDING RESTRAINTS) DISTANCE RESTRAINTS (ANGSTROMS) BOND DISTANCE 0.018(0.020) ANGLE DISTANCE 0.038(0.030) PLANAR 1-4 DISTANCE 0.043(0.040) PLANE RESTRAINT (ANGSTROMS) 0.015(0.020) CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150) NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) SINGLE TORSION CONTACT 0.216(0.500) MULTIPLE TORSION CONTACT 0.207(0.500) POSSIBLE HYDROGEN BOND 0.245(0.500) CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) PLANAR (OMEGA) 2.6(3.0) STAGGERED 17.4(15.0) ORTHONORMAL 18.1(20.0) ; 4 ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE CHAIN INDICATORS *A* AND *B*. ; # - - - - data truncated for brevity - - - - ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id database_PDB_remark # save_ # save__database_PDB_remark.id _item_description.description " A unique identifier for the PDB remark record." # _item.name "_database_PDB_remark.id" _item.category_id database_PDB_remark _item.mandatory_code yes # _item_type.code int # save_ # save__database_PDB_remark.text _item_description.description " The full text of the PDB remark record." # _item.name "_database_PDB_remark.text" _item.category_id database_PDB_remark _item.mandatory_code no # _item_type.code text # save_ # save_database_PDB_rev _category.description ; Data items in the DATABASE_PDB_REV category record details about the history of the data block as archived by the Protein Data Bank (PDB). These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source. ; _category.id database_PDB_rev _category.mandatory_code no # _category_key.name "_database_PDB_rev.num" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _database_PDB_rev.num _database_PDB_rev.author_name _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.mod_type 1 'Fitzgerald, Paula M.D' 1991-10-15 1990-04-30 'full release' 0 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id database_PDB_rev # save_ # save__database_PDB_rev.author_name _item_description.description ; The name of the person responsible for submitting this revision to the PDB. The family name(s) followed by a comma precedes the first name(s) or initial(s). ; # _item.name "_database_PDB_rev.author_name" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" # save_ # save__database_PDB_rev.date _item_description.description " Date the PDB revision took place. Taken from the REVDAT record." # _item.name "_database_PDB_rev.date" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code yyyy-mm-dd # save_ # save__database_PDB_rev.date_original _item_description.description ; Date the entry first entered the PDB database in the form yyyy-mm-dd. Taken from the PDB HEADER record. ; # _item.name "_database_PDB_rev.date_original" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 1980-08-21 # _item_related.related_name "_pdbx_database_status.recvd_initial_deposition_date" _item_related.function_code replacedby # save_ # save__database_PDB_rev.mod_type _item_description.description ; A code taken from the REVDAT record classifying common types of entry revisions. ; # _item.name "_database_PDB_rev.mod_type" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code int # loop_ _item_enumeration.value _item_enumeration.detail 0 "initial entry" 1 "all other types of modification" 2 "modifications to CONECT records" 3 ; modifications affecting the coordinates or their transforms (CRYST1, ORIGX, SCALE, MTRIX, TVECT, ATOM, HETATM, SIGATM records) ; 4 ; layer 1 to layer 2 revision which may affect all record types ; 5 "data uniformity processing" # save_ # save__database_PDB_rev.num _item_description.description ; The value of _database_PDB_rev.num must uniquely and sequentially identify a record in the DATABASE_PDB_REV list. Note that this item must be a number and that modification numbers are assigned in increasing numerical order. ; # loop_ _item.name _item.category_id _item.mandatory_code "_database_PDB_rev.num" database_PDB_rev yes "_database_PDB_rev_record.rev_num" database_PDB_rev_record yes # _item_linked.child_name "_database_PDB_rev_record.rev_num" _item_linked.parent_name "_database_PDB_rev.num" # _item_type.code int # save_ # save__database_PDB_rev.replaced_by _item_description.description ; The PDB code for a subsequent PDB entry that replaced the PDB file corresponding to this data block. ; # _item.name "_database_PDB_rev.replaced_by" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code line # save_ # save__database_PDB_rev.replaces _item_description.description ; The PDB code for a previous PDB entry that was replaced by the PDB file corresponding to this data block. ; # _item.name "_database_PDB_rev.replaces" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code line # save_ # save__database_PDB_rev.status _item_description.description " The status of this revision." # _item.name "_database_PDB_rev.status" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value "in preparation" prerelease "full release" obsolete # save_ # save_database_PDB_rev_record _category.description ; Data items in the DATABASE_PDB_REV_RECORD category record details about specific record types that were changed in a given revision of a PDB entry. These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source. ; _category.id database_PDB_rev_record _category.mandatory_code no # loop_ _category_key.name "_database_PDB_rev_record.rev_num" "_database_PDB_rev_record.type" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.detail ; Example 1 - hypothetical example. ; _category_examples.case ; loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.type _database_PDB_rev_record.details 1 CONECT ; Error fix - incorrect connection between atoms 2312 and 2317 ; 2 MATRIX 'For consistency with 1995-08-04 style-guide' 3 ORIGX 'Based on new data from author' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id database_PDB_rev_record # save_ # save__database_PDB_rev_record.details _item_description.description ; A description of special aspects of the revision of records in this PDB entry. ; # _item.name "_database_PDB_rev_record.details" _item.category_id database_PDB_rev_record _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Based on new data from author" "For consistency with 1995-08-04 style-guide" "For consistency with structural class" # save_ # save__database_PDB_rev_record.rev_num _item_description.description ; This data item is a pointer to _database_PDB_rev.num in the DATABASE_PDB_REV category. ; # _item.name "_database_PDB_rev_record.rev_num" _item.mandatory_code yes # save_ # save__database_PDB_rev_record.type _item_description.description ; The types of records that were changed in this revision to a PDB entry. ; # _item.name "_database_PDB_rev_record.type" _item.category_id database_PDB_rev_record _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case CRYST1 SCALE MTRIX ATOM HETATM # save_ # save_database_PDB_tvect _category.description ; The DATABASE_PDB_TVECT category provides placeholders for the TVECT matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if the data block was created by reformatting a PDB format file. ; _category.id database_PDB_tvect _category.mandatory_code no # _category_key.name "_database_PDB_tvect.id" # loop_ _category_group.id inclusive_group database_group pdbx_group # save_ # save__database_PDB_tvect.details _item_description.description " A description of special aspects of this TVECT." # _item.name "_database_PDB_tvect.details" _item.category_id database_PDB_tvect _item.mandatory_code no # _item_type.code text # save_ # save__database_PDB_tvect.id _item_description.description ; The value of _database_PDB_tvect.id must uniquely identify a record in the DATABASE_PDB_TVECT list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_database_PDB_tvect.id" _item.category_id database_PDB_tvect _item.mandatory_code yes # _item_type.code code # save_ # save__database_PDB_tvect.vector[1] _item_description.description " The [1] element of the PDB TVECT vector." # _item.name "_database_PDB_tvect.vector[1]" _item.category_id database_PDB_tvect _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save__database_PDB_tvect.vector[2] _item_description.description " The [2] element of the PDB TVECT vector." # _item.name "_database_PDB_tvect.vector[2]" _item.category_id database_PDB_tvect _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save__database_PDB_tvect.vector[3] _item_description.description " The [3] element of the PDB TVECT vector." # _item.name "_database_PDB_tvect.vector[3]" _item.category_id database_PDB_tvect _item.mandatory_code no # _item_default.value 0.0 # _item_sub_category.id vector # _item_type.code float # save_ # save_diffrn _category.description ; Data items in the DIFFRN category record details about the diffraction data and their measurement. ; _category.id diffrn _category.mandatory_code no # _category_key.name "_diffrn.id" # loop_ _category_group.id inclusive_group diffrn_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _diffrn.id 'Set1' _diffrn.ambient_temp 293.0 _diffrn.ambient_environment ; Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air ; _diffrn.crystal_support ; 0.7 mm glass capillary, sealed with dental wax ; _diffrn.crystal_treatment ; Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection ; ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. ; ; _diffrn.id 'd1' _diffrn.details ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min. Background counts for 5 sec on each side every scan. ; _diffrn.ambient_temp 293 ; # save_ # save__diffrn.ambient_environment _item_description.description " The gas or liquid surrounding the sample, if not air." # _item.name "_diffrn.ambient_environment" _item.category_id diffrn _item.mandatory_code no # _item_aliases.alias_name "_diffrn_ambient_environment" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__diffrn.ambient_temp _item_description.description ; The mean temperature in kelvins at which the intensities were measured. ; # _item.name "_diffrn.ambient_temp" _item.category_id diffrn _item.mandatory_code no # _pdbx_item.name "_diffrn.ambient_temp" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_diffrn.ambient_temp" _pdbx_item_description.description "The usual temperature when using cold nitrogen gas stream is around T=100 K" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_diffrn.ambient_temp" 80 80 "_diffrn.ambient_temp" 80 300 "_diffrn.ambient_temp" 300 300 # loop_ _item_range.maximum _item_range.minimum 450.0 0.0 0.0 0.0 # _item_related.related_name "_diffrn.ambient_temp_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code kelvins # _item_aliases.alias_name "_diffrn_ambient_temperature" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__diffrn.ambient_temp_details _item_description.description ; A description of special aspects of temperature control during data collection. ; # _item.name "_diffrn.ambient_temp_details" _item.category_id diffrn _item.mandatory_code no # _item_type.code text # save_ # save__diffrn.ambient_temp_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _diffrn.ambient_temp. ; # _item.name "_diffrn.ambient_temp_esd" _item.category_id diffrn _item.mandatory_code no # _item_related.related_name "_diffrn.ambient_temp" _item_related.function_code associated_value # _item_type.code float # _item_units.code kelvins # save_ # save__diffrn.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; # _item.name "_diffrn.crystal_id" _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_refln_crystal_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__diffrn.crystal_support _item_description.description ; The physical device used to support the crystal during data collection. ; # _item.name "_diffrn.crystal_support" _item.category_id diffrn _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "glass capillary" "quartz capillary" fiber "metal loop" # save_ # save__diffrn.crystal_treatment _item_description.description ; Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature. ; # _item.name "_diffrn.crystal_treatment" _item.category_id diffrn _item.mandatory_code no # _item_aliases.alias_name "_diffrn_crystal_treatment" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "equilibrated in hutch for 24 hours" "flash frozen in liquid nitrogen" "slow cooled with direct air stream" # save_ # save__diffrn.details _item_description.description ; Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on. ; # _item.name "_diffrn.details" _item.category_id diffrn _item.mandatory_code no # _pdbx_item_description.name "_diffrn.details" _pdbx_item_description.description "Indicate anything special or unique about the data collection" # _item_aliases.alias_name "_diffrn_special_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__diffrn.id _item_description.description ; This data item uniquely identifies a set of diffraction data. ; # loop_ _item.name _item.category_id _item.mandatory_code "_diffrn.id" diffrn yes "_diffrn_detector.diffrn_id" diffrn_detector yes "_diffrn_measurement.diffrn_id" diffrn_measurement yes "_diffrn_orient_matrix.diffrn_id" diffrn_orient_matrix yes "_diffrn_orient_refln.diffrn_id" diffrn_orient_refln yes "_diffrn_radiation.diffrn_id" diffrn_radiation yes "_diffrn_refln.diffrn_id" diffrn_refln yes "_diffrn_reflns.diffrn_id" diffrn_reflns yes "_diffrn_source.diffrn_id" diffrn_source yes "_diffrn_standard_refln.diffrn_id" diffrn_standard_refln yes "_diffrn_standards.diffrn_id" diffrn_standards yes # loop_ _item_linked.child_name _item_linked.parent_name "_diffrn_detector.diffrn_id" "_diffrn.id" "_diffrn_measurement.diffrn_id" "_diffrn.id" "_diffrn_orient_matrix.diffrn_id" "_diffrn.id" "_diffrn_orient_refln.diffrn_id" "_diffrn.id" "_diffrn_radiation.diffrn_id" "_diffrn.id" "_diffrn_refln.diffrn_id" "_diffrn.id" "_diffrn_reflns.diffrn_id" "_diffrn.id" "_diffrn_source.diffrn_id" "_diffrn.id" "_diffrn_standard_refln.diffrn_id" "_diffrn.id" "_diffrn_standards.diffrn_id" "_diffrn.id" # _item_type.code code # save_ # save_diffrn_attenuator _category.description ; Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed. ; _category.id diffrn_attenuator _category.mandatory_code no # _category_key.name "_diffrn_attenuator.code" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; _category_examples.case ; _diffrn_attenuator.code 1 _diffrn_attenuator.scale 16.976 ; # save_ # save__diffrn_attenuator.code _item_description.description ; A code associated with a particular attenuator setting. This code is referenced by the _diffrn_refln.attenuator_code which is stored with the diffraction data. See _diffrn_attenuator.scale. ; # _item.name "_diffrn_attenuator.code" _item.category_id diffrn_attenuator _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_attenuator_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_linked.child_name "_diffrn_refln.attenuator_code" _item_linked.parent_name "_diffrn_attenuator.code" # _item_type.code code # save_ # save__diffrn_attenuator.scale _item_description.description ; The scale factor applied when an intensity measurement is reduced by an attenuator identified by _diffrn_attenuator.code. The measured intensity must be multiplied by this scale to convert it to the same scale as unattenuated intensities. ; # _item.name "_diffrn_attenuator.scale" _item.category_id diffrn_attenuator _item.mandatory_code no # _item_aliases.alias_name "_diffrn_attenuator_scale" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save_diffrn_detector _category.description ; Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. ; _category.id diffrn_detector _category.mandatory_code no # _category_key.name "_diffrn_detector.diffrn_id" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _diffrn_detector.diffrn_id 'd1' _diffrn_detector.detector 'multiwire' _diffrn_detector.type 'Siemens' ; # save_ # save__diffrn_detector.details _item_description.description " A description of special aspects of the radiation detector." # _item.name "_diffrn_detector.details" _item.category_id diffrn_detector _item.mandatory_code no # _item_aliases.alias_name "_diffrn_detector_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _pdbx_item_description.name "_diffrn_detector.details" _pdbx_item_description.description "Decribe the optics used in the experiment" # save_ # save__diffrn_detector.detector _item_description.description " The general class of the radiation detector." # _item.name "_diffrn_detector.detector" _item.category_id diffrn_detector _item.mandatory_code no # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_diffrn_radiation_detector" cifdic.c91 1.0 "_diffrn_detector" cif_core.dic 2.0 # _item_type.code text # loop_ _item_examples.case "photographic film" "scintillation counter" "CCD plate" "BF~3~ counter" # _pdbx_item.name "_diffrn_detector.detector" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_diffrn_detector.detector" _pdbx_item_description.description "Describe the detector used from the pulldown list" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_detector.detector" "AREA DETECTOR" . "_diffrn_detector.detector" CCD . "_diffrn_detector.detector" CMOS . "_diffrn_detector.detector" DIFFRACTOMETER . "_diffrn_detector.detector" FILM . "_diffrn_detector.detector" "FLAT PANEL" . "_diffrn_detector.detector" "IMAGE PLATE" . "_diffrn_detector.detector" MICROGAP . "_diffrn_detector.detector" "OSCILLATION CAMERA" . "_diffrn_detector.detector" "POSITION SENSITIVE DETECTOR" . "_diffrn_detector.detector" PIXEL . "_diffrn_detector.detector" SCINTILLATION . "_diffrn_detector.detector" "STORAGE PHOSPHORS" . # save_ # save__diffrn_detector.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_detector.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_detector.type _item_description.description " The make, model or name of the detector device used." # _item.name "_diffrn_detector.type" _item.category_id diffrn_detector _item.mandatory_code no # _item_aliases.alias_name "_diffrn_detector_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _pdbx_item.name "_diffrn_detector.type" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_diffrn_detector.type" _pdbx_item_description.description "The type of detector used. Such values include CCD, image plate, ...." # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_detector.type" "5ATM 3HE, CURVED 120X30 DEGREES" "POSITION SENSITIVE DETECTOR" "_diffrn_detector.type" "ADSC HF-4M" PIXEL "_diffrn_detector.type" "ADSC QUANTUM 1" CCD "_diffrn_detector.type" "ADSC QUANTUM 210" CCD "_diffrn_detector.type" "ADSC QUANTUM 210r" CCD "_diffrn_detector.type" "ADSC QUANTUM 270" CCD "_diffrn_detector.type" "ADSC QUANTUM 315" CCD "_diffrn_detector.type" "ADSC QUANTUM 315r" CCD "_diffrn_detector.type" "ADSC QUANTUM 4" CCD "_diffrn_detector.type" "ADSC QUANTUM 4r" CCD "_diffrn_detector.type" "AGILENT ATLAS CCD" CCD "_diffrn_detector.type" "AGILENT EOS CCD" CCD "_diffrn_detector.type" "AGILENT TITAN CCD" CCD "_diffrn_detector.type" AGIPD PIXEL "_diffrn_detector.type" "APEX II CCD" CCD "_diffrn_detector.type" BIODIFF "IMAGE PLATE" "_diffrn_detector.type" BIX-3 "IMAGE PLATE" "_diffrn_detector.type" BIX-4 "IMAGE PLATE" "_diffrn_detector.type" "Brandeis B4" CCD "_diffrn_detector.type" "Bruker AXIOM 200" CCD "_diffrn_detector.type" "Bruker PHOTON II" PIXEL "_diffrn_detector.type" "Bruker PHOTON III" PIXEL "_diffrn_detector.type" "Bruker DIP-6040" . "_diffrn_detector.type" "BRUKER PHOTON 100" CMOS "_diffrn_detector.type" "BRUKER SMART 2000" CCD "_diffrn_detector.type" "BRUKER SMART 6000" CCD "_diffrn_detector.type" "BRUKER SMART 6500" CCD "_diffrn_detector.type" "Bruker Platinum 135" CCD "_diffrn_detector.type" CUSTOM-MADE . "_diffrn_detector.type" "CS-PAD CXI-1" PIXEL "_diffrn_detector.type" "CS-PAD CXI-2" PIXEL "_diffrn_detector.type" "CS-PAD XPP" PIXEL "_diffrn_detector.type" "Cyberstar LaBr3" SCINTILLATION "_diffrn_detector.type" "DECTRIS EIGER R 1M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER R 4M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER X 500K" PIXEL "_diffrn_detector.type" "DECTRIS EIGER X 1M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER X 4M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER X 9M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER X 16M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 R 500K" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 R 1M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 R 4M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 S 1M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 S 4M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 S 9M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 S 16M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 X 500K" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 X 1M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 X 4M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 X 9M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 X CdTe 9M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 X CdTe 16M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 X 16M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 XE 9M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 XE 16M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 XE CdTe 9M" PIXEL "_diffrn_detector.type" "DECTRIS EIGER2 XE CdTe 16M" PIXEL "_diffrn_detector.type" "DECTRIS MYTHEN2 R 1K" PIXEL "_diffrn_detector.type" "DECTRIS MYTHEN2 R 1D" PIXEL "_diffrn_detector.type" "DECTRIS MYTHEN2 X 1K" PIXEL "_diffrn_detector.type" "DECTRIS MYTHEN2 X 1D" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS 200K" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS 300K" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS 2M-F" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS 6M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS 6M-F" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS 12M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 100K-M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 6M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 R 100K-A" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 R 200K-A" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 R 300K" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 R 300K-W" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 R 1M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 R CdTe 300K" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 R CdTe 300K-W" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 S 1M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 S 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 S 6M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X 100K-A" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X 200K-A" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X 300K" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X 300K-W" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X 1M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X 6M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 300K" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 300K-W" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 1M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS3 X CdTe 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 R CdTe 260K" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 R CdTe 260K-W" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 R CdTe 1M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 X 1M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 X 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 X 4M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 X CdTe 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 X CdTe 4M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 XE 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 XE 4M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 XE CdTe 2M" PIXEL "_diffrn_detector.type" "DECTRIS PILATUS4 XE CdTe 4M" PIXEL "_diffrn_detector.type" ENRAF-NONIUS . "_diffrn_detector.type" "ENRAF-NONIUS CAD4" DIFFRACTOMETER "_diffrn_detector.type" "ENRAF-NONIUS FAST" DIFFRACTOMETER "_diffrn_detector.type" "ESRF FreLoN" CCD "_diffrn_detector.type" FUJI "IMAGE PLATE" "_diffrn_detector.type" HENDRIX-LENTFER . "_diffrn_detector.type" "Hamamatsu C10158DK" . "_diffrn_detector.type" iBIX DIFFRACTOMETER "_diffrn_detector.type" KODAK . "_diffrn_detector.type" "LADI III" . "_diffrn_detector.type" "MAATEL BIODIFF" . "_diffrn_detector.type" "MAATEL IMAGINE" . "_diffrn_detector.type" "MAC Science DIP-2000" "IMAGE PLATE" "_diffrn_detector.type" "MAC Science DIP-2030" "IMAGE PLATE" "_diffrn_detector.type" "MAC Science DIP-3000" "IMAGE PLATE" "_diffrn_detector.type" "MAC Science DIP-320" "IMAGE PLATE" "_diffrn_detector.type" "MAC Science DIP-420 scanner" "IMAGE PLATE" "_diffrn_detector.type" MACSCIENCE . "_diffrn_detector.type" "MACSCIENCE DIP100" "IMAGE PLATE" "_diffrn_detector.type" "MACSCIENCE DIP100S" "IMAGE PLATE" "_diffrn_detector.type" "MAR CCD 130 mm" CCD "_diffrn_detector.type" "MAR CCD 165 mm" CCD "_diffrn_detector.type" "MAR CCD 300 mm" CCD "_diffrn_detector.type" "MAR scanner 180 mm plate" "IMAGE PLATE" "_diffrn_detector.type" "MAR scanner 300 mm plate" "IMAGE PLATE" "_diffrn_detector.type" "MAR scanner 345 mm plate" "IMAGE PLATE" "_diffrn_detector.type" "MAR555 FLAT PANEL" "IMAGE PLATE" "_diffrn_detector.type" "MARMOSAIC 225 mm CCD" CCD "_diffrn_detector.type" "MARMOSAIC 300 mm CCD" CCD "_diffrn_detector.type" "MARMOSAIC 325 mm CCD" CCD "_diffrn_detector.type" MARRESEARCH . "_diffrn_detector.type" "Malvern Panalytical PIXcel 1D" PIXEL "_diffrn_detector.type" MPCCD CCD "_diffrn_detector.type" NICOLET . "_diffrn_detector.type" "NICOLET P3" . "_diffrn_detector.type" "NICOLET P3X" . "_diffrn_detector.type" NOIR-1 . "_diffrn_detector.type" "NONIUS CAD4" CCD "_diffrn_detector.type" "Nonius Kappa CCD" CCD "_diffrn_detector.type" "ORNL ANGER CAMERA" . "_diffrn_detector.type" "OXFORD ONYX CCD" CCD "_diffrn_detector.type" "OXFORD RUBY CCD" CCD "_diffrn_detector.type" "OXFORD SAPPHIRE CCD" CCD "_diffrn_detector.type" "OXFORD TITAN CCD" CCD "_diffrn_detector.type" PHILLIPS . "_diffrn_detector.type" "PRINCETON 2K" . "_diffrn_detector.type" "PSI JUNGFRAU 1M" PIXEL "_diffrn_detector.type" "PSI JUNGFRAU 4M" PIXEL "_diffrn_detector.type" "PSI JUNGFRAU 8M" PIXEL "_diffrn_detector.type" "PSI JUNGFRAU 16M" PIXEL "_diffrn_detector.type" "PSI PILATUS 6M" PIXEL "_diffrn_detector.type" "RAYONIX MX-225" CCD "_diffrn_detector.type" "RAYONIX MX-300" CCD "_diffrn_detector.type" "RAYONIX MX-325" CCD "_diffrn_detector.type" "RAYONIX MX170-HS" CCD "_diffrn_detector.type" "RAYONIX MX225-HS" CCD "_diffrn_detector.type" "RAYONIX MX300-HS" CCD "_diffrn_detector.type" "RAYONIX MX340-HS" CCD "_diffrn_detector.type" "RAYONIX MX425-HS" CCD "_diffrn_detector.type" "RAYONIX MX225HE" CCD "_diffrn_detector.type" "RAYONIX MX300HE" CCD "_diffrn_detector.type" "RAYONIX MX325HE" CCD "_diffrn_detector.type" "RAYONIX SX-165mm" CCD "_diffrn_detector.type" "RDI CMOS_8M" CMOS "_diffrn_detector.type" RIGAKU . "_diffrn_detector.type" "RIGAKU AFC-5R" . "_diffrn_detector.type" "RIGAKU AFC-6R" . "_diffrn_detector.type" "RIGAKU AFC-6S" . "_diffrn_detector.type" "RIGAKU AFC11" . "_diffrn_detector.type" "RIGAKU AFC11-KAPPA" . "_diffrn_detector.type" "RIGAKU AFC9" . "_diffrn_detector.type" "RIGAKU HyPix-3000" PIXEL "_diffrn_detector.type" "RIGAKU HyPix-6000HE" PIXEL "_diffrn_detector.type" "RIGAKU HyPix-Arc 100" PIXEL "_diffrn_detector.type" "RIGAKU HyPix-Arc 150" PIXEL "_diffrn_detector.type" "RIGAKU JUPITER 140" CCD "_diffrn_detector.type" "RIGAKU JUPITER 210" CCD "_diffrn_detector.type" "RIGAKU MERCURY" CCD "_diffrn_detector.type" "RIGAKU RAXIS" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU RAXIS HR" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU RAXIS HTC" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU RAXIS II" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU RAXIS IIC" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU RAXIS IV" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU RAXIS IV++" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU RAXIS V" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU RAXIS VII" "IMAGE PLATE" "_diffrn_detector.type" "RIGAKU SATURN 70" CCD "_diffrn_detector.type" "RIGAKU SATURN 724" CCD "_diffrn_detector.type" "RIGAKU SATURN 92" CCD "_diffrn_detector.type" "RIGAKU SATURN 944" CCD "_diffrn_detector.type" "RIGAKU SATURN 944+" CCD "_diffrn_detector.type" "RIGAKU SATURN A200" CCD "_diffrn_detector.type" "SLAC ePix100" PIXEL "_diffrn_detector.type" "SLAC ePix10k" PIXEL "_diffrn_detector.type" "SLAC ePix10k 2M" PIXEL "_diffrn_detector.type" SBC-2 . "_diffrn_detector.type" SBC-3 . "_diffrn_detector.type" SDMS . "_diffrn_detector.type" SIEMENS . "_diffrn_detector.type" "SIEMENS 2-D" . "_diffrn_detector.type" "SIEMENS AED2" . "_diffrn_detector.type" "SIEMENS FOUR-CIRCLE" . "_diffrn_detector.type" "SIEMENS HI-STAR" . "_diffrn_detector.type" "SIEMENS P4" . "_diffrn_detector.type" SIEMENS-NICOLET . "_diffrn_detector.type" "SIEMENS-NICOLET X100" . "_diffrn_detector.type" SIEMENS-XENTRONICS . "_diffrn_detector.type" STOE . "_diffrn_detector.type" "STOE-SIEMENS AED2" . "_diffrn_detector.type" SYNTEX . "_diffrn_detector.type" "TVIPS TEMCAM-F416" . "_diffrn_detector.type" "UCSD MARK II" . "_diffrn_detector.type" "UCSD MARK III" . "_diffrn_detector.type" WEISSENBERG . "_diffrn_detector.type" XENTRONICS . # save_ # save_diffrn_measurement _category.description ; Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured. ; _category.id diffrn_measurement _category.mandatory_code no # _category_key.name "_diffrn_measurement.diffrn_id" # loop_ _category_group.id inclusive_group diffrn_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _diffrn_measurement.diffrn_id 'd1' _diffrn_measurement.device '3-circle camera' _diffrn_measurement.device_type 'Supper model x' _diffrn_measurement.device_details 'none' _diffrn_measurement.method 'omega scan' _diffrn_measurement.details ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees ; ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _diffrn_measurement.diffrn_id 's1' _diffrn_measurement.device_type 'Philips PW1100/20 diffractometer' _diffrn_measurement.method \q/2\q ; # save_ # save__diffrn_measurement.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_measurement.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_measurement.details _item_description.description " A description of special aspects of the intensity measurement." # _item.name "_diffrn_measurement.details" _item.category_id diffrn_measurement _item.mandatory_code no # _item_aliases.alias_name "_diffrn_measurement_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees ; # save_ # save__diffrn_measurement.device _item_description.description ; The general class of goniometer or device used to support and orient the specimen. ; # _item.name "_diffrn_measurement.device" _item.category_id diffrn_measurement _item.mandatory_code no # _item_aliases.alias_name "_diffrn_measurement_device" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "3-circle camera" "4-circle camera" "kappa-geometry camera" "oscillation camera" "precession camera" # save_ # save__diffrn_measurement.device_details _item_description.description ; A description of special aspects of the device used to measure the diffraction intensities. ; # _item.name "_diffrn_measurement.device_details" _item.category_id diffrn_measurement _item.mandatory_code no # _item_aliases.alias_name "_diffrn_measurement_device_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; commercial goniometer modified locally to allow for 90\% \t arc ; # save_ # save__diffrn_measurement.device_type _item_description.description ; The make, model or name of the measurement device (goniometer) used. ; # _item.name "_diffrn_measurement.device_type" _item.category_id diffrn_measurement _item.mandatory_code no # _item_aliases.alias_name "_diffrn_measurement_device_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "Supper model q" "Huber model r" "Enraf-Nonius model s" homemade # save_ # save__diffrn_measurement.method _item_description.description " Method used to measure intensities." # _item.name "_diffrn_measurement.method" _item.category_id diffrn_measurement _item.mandatory_code no # _item_aliases.alias_name "_diffrn_measurement_method" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "profile data from theta/2theta scans" # save_ # save__diffrn_measurement.specimen_support _item_description.description ; The physical device used to support the crystal during data collection. ; # _item.name "_diffrn_measurement.specimen_support" _item.category_id diffrn_measurement _item.mandatory_code no # _item_aliases.alias_name "_diffrn_measurement_specimen_support" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "glass capillary" "quartz capillary" fiber "metal loop" # save_ # save_diffrn_orient_matrix _category.description ; Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in the measurement of the diffraction data. ; _category.id diffrn_orient_matrix _category.mandatory_code no # _category_key.name "_diffrn_orient_matrix.diffrn_id" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. ; _category_examples.case ; _diffrn_orient_matrix.diffrn_id set1 _diffrn_orient_matrix.type ; reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles ; _diffrn_orient_matrix.UB[1][1] -0.071479 _diffrn_orient_matrix.UB[1][2] 0.020208 _diffrn_orient_matrix.UB[1][3] 0.039076 _diffrn_orient_matrix.UB[2][1] 0.035372 _diffrn_orient_matrix.UB[2][2] 0.056209 _diffrn_orient_matrix.UB[2][3] 0.078324 _diffrn_orient_matrix.UB[3][1] -0.007470 _diffrn_orient_matrix.UB[3][2] 0.067854 _diffrn_orient_matrix.UB[3][3] -0.017832 ; # save_ # save__diffrn_orient_matrix.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_orient_matrix.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_orient_matrix.type _item_description.description ; A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes. ; # _item.name "_diffrn_orient_matrix.type" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__diffrn_orient_matrix.UB[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[1][1]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_11" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_orient_matrix.UB[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[1][2]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_12" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_orient_matrix.UB[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[1][3]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_13" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_orient_matrix.UB[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[2][1]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_21" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_orient_matrix.UB[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[2][2]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_22" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_orient_matrix.UB[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[2][3]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_23" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_orient_matrix.UB[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[3][1]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_31" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_orient_matrix.UB[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[3][2]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_32" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_orient_matrix.UB[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. ; # _item.name "_diffrn_orient_matrix.UB[3][3]" _item.category_id diffrn_orient_matrix _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_matrix_UB_33" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save_diffrn_orient_refln _category.description ; Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in the measurement of the diffraction intensities. ; _category.id diffrn_orient_refln _category.mandatory_code no # loop_ _category_key.name "_diffrn_orient_refln.diffrn_id" "_diffrn_orient_refln.index_h" "_diffrn_orient_refln.index_k" "_diffrn_orient_refln.index_l" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. ; _category_examples.case ; _diffrn_orient_refln.diffrn_id myset1 _diffrn_orient_refln.index_h 2 _diffrn_orient_refln.index_k 0 _diffrn_orient_refln.index_l 2 _diffrn_orient_refln.angle_chi -28.45 _diffrn_orient_refln.angle_kappa -11.32 _diffrn_orient_refln.angle_omega 5.33 _diffrn_orient_refln.angle_phi 101.78 _diffrn_orient_refln.angle_psi 0.00 _diffrn_orient_refln.angle_theta 10.66 # ... data abbreviated ... ; # save_ # save__diffrn_orient_refln.angle_chi _item_description.description ; Diffractometer angle chi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category. ; # _item.name "_diffrn_orient_refln.angle_chi" _item.category_id diffrn_orient_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_refln_angle_chi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.angle_kappa" "_diffrn_orient_refln.angle_omega" "_diffrn_orient_refln.angle_phi" "_diffrn_orient_refln.angle_psi" "_diffrn_orient_refln.angle_theta" # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_orient_refln.angle_kappa _item_description.description ; Diffractometer angle kappa of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category. ; # _item.name "_diffrn_orient_refln.angle_kappa" _item.category_id diffrn_orient_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_refln_angle_kappa" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.angle_chi" "_diffrn_orient_refln.angle_omega" "_diffrn_orient_refln.angle_phi" "_diffrn_orient_refln.angle_psi" "_diffrn_orient_refln.angle_theta" # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_orient_refln.angle_omega _item_description.description ; Diffractometer angle omega of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category. ; # _item.name "_diffrn_orient_refln.angle_omega" _item.category_id diffrn_orient_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_refln_angle_omega" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.angle_chi" "_diffrn_orient_refln.angle_kappa" "_diffrn_orient_refln.angle_phi" "_diffrn_orient_refln.angle_psi" "_diffrn_orient_refln.angle_theta" # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_orient_refln.angle_phi _item_description.description ; Diffractometer angle phi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category. ; # _item.name "_diffrn_orient_refln.angle_phi" _item.category_id diffrn_orient_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_refln_angle_phi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.angle_chi" "_diffrn_orient_refln.angle_kappa" "_diffrn_orient_refln.angle_omega" "_diffrn_orient_refln.angle_psi" "_diffrn_orient_refln.angle_theta" # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_orient_refln.angle_psi _item_description.description ; Diffractometer angle psi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category. ; # _item.name "_diffrn_orient_refln.angle_psi" _item.category_id diffrn_orient_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_refln_angle_psi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.angle_chi" "_diffrn_orient_refln.angle_kappa" "_diffrn_orient_refln.angle_omega" "_diffrn_orient_refln.angle_phi" "_diffrn_orient_refln.angle_theta" # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_orient_refln.angle_theta _item_description.description ; Diffractometer angle theta of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category. ; # _item.name "_diffrn_orient_refln.angle_theta" _item.category_id diffrn_orient_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_orient_refln_angle_theta" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.angle_chi" "_diffrn_orient_refln.angle_kappa" "_diffrn_orient_refln.angle_omega" "_diffrn_orient_refln.angle_phi" "_diffrn_orient_refln.angle_psi" # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_orient_refln.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_orient_refln.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_orient_refln.index_h _item_description.description ; Miller index h of a reflection used to define the orientation matrix. ; # _item.name "_diffrn_orient_refln.index_h" _item.category_id diffrn_orient_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_orient_refln_index_h" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.index_k" "_diffrn_orient_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__diffrn_orient_refln.index_k _item_description.description ; Miller index k of a reflection used to define the orientation matrix. ; # _item.name "_diffrn_orient_refln.index_k" _item.category_id diffrn_orient_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_orient_refln_index_k" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.index_h" "_diffrn_orient_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__diffrn_orient_refln.index_l _item_description.description ; Miller index l of a reflection used to define the orientation matrix. ; # _item.name "_diffrn_orient_refln.index_l" _item.category_id diffrn_orient_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_orient_refln_index_l" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_orient_refln.index_h" "_diffrn_orient_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save_diffrn_radiation _category.description ; Data items in the DIFFRN_RADIATION category describe the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. ; _category.id diffrn_radiation _category.mandatory_code no # _category_key.name "_diffrn_radiation.diffrn_id" # loop_ _category_group.id inclusive_group diffrn_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _diffrn_radiation.diffrn_id 'set1' _diffrn_radiation.collimation '0.3 mm double pinhole' _diffrn_radiation.monochromator 'graphite' _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.wavelength_id 1 ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _diffrn_radiation.diffrn_id 'set1' _diffrn_radiation.wavelength_id 1 _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.monochromator 'graphite' ; # save_ # save__diffrn_radiation.collimation _item_description.description " The collimation or focusing applied to the radiation." # _item.name "_diffrn_radiation.collimation" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_collimation" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "0.3 mm double-pinhole" "0.5 mm" "focusing mirrors" # save_ # save__diffrn_radiation.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_radiation.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_radiation.filter_edge _item_description.description " Absorption edge in angstroms of the radiation filter used." # _item.name "_diffrn_radiation.filter_edge" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_filter_edge" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__diffrn_radiation.inhomogeneity _item_description.description ; Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane. ; # _item.name "_diffrn_radiation.inhomogeneity" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_inhomogeneity" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code millimetres # save_ # save__diffrn_radiation.monochromator _item_description.description ; The method used to obtain monochromatic radiation. If a mono- chromator crystal is used, the material and the indices of the Bragg reflection are specified. ; # _item.name "_diffrn_radiation.monochromator" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_monochromator" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "Zr filter" "Ge 220" none "equatorial mounted graphite" # _pdbx_item_description.name "_diffrn_radiation.monochromator" _pdbx_item_description.description "Specify the type of monochromator used. Types may include: GOBEL MIRRORS GRAPHITE GRAPHIC CRYSTAL SI(111) SILICON CRYSTAL NI FILTER SUPER DOUBLE MIRRORS SUPER LONG MIRRORS YALE MIRRORS" # save_ # save__diffrn_radiation.polarisn_norm _item_description.description ; The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane. See _diffrn_radiation.polarisn_ratio. ; # _item.name "_diffrn_radiation.polarisn_norm" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_polarisn_norm" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_radiation.polarisn_ratio _item_description.description ; Polarization ratio of the diffraction beam incident on the crystal. This is the ratio of the perpendicularly polarized to the parallel-polarized component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams). ; # _item.name "_diffrn_radiation.polarisn_ratio" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_polarisn_ratio" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__diffrn_radiation.probe _item_description.description ; The nature of the radiation used (i.e. the name of the subatomic particle or the region of the electromagnetic spectrum). It is strongly recommended that this information is given, so that the probe radiation can be simply determined. ; # _item.name "_diffrn_radiation.probe" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_probe" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_enumeration.value x-ray neutron electron gamma # save_ # save__diffrn_radiation.type _item_description.description ; The nature of the radiation. This is typically a description of the X-ray wavelength in Siegbahn notation. ; # _item.name "_diffrn_radiation.type" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case CuK\a "Cu K\a~1~" "Cu K-L~2,3~" white-beam # save_ # save__diffrn_radiation.xray_symbol _item_description.description ; The IUPAC symbol for the X-ray wavelength for the probe radiation. ; # _item.name "_diffrn_radiation.xray_symbol" _item.category_id diffrn_radiation _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_xray_symbol" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail K-L~3~ "K\a~1~ in older Siegbahn notation" K-L~2~ "K\a~2~ in older Siegbahn notation" K-M~3~ "K\b~1~ in older Siegbahn notation" K-L~2,3~ "use where K-L~3~ and K-L~2~ are not resolved" # save_ # save__diffrn_radiation.wavelength_id _item_description.description ; This data item is a pointer to _diffrn_radiation_wavelength.id in the DIFFRN_RADIATION_WAVELENGTH category. ; # _item.name "_diffrn_radiation.wavelength_id" _item.mandatory_code no # _item_type.code code # save_ # save_diffrn_radiation_wavelength _category.description ; Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used to measure the diffraction intensities. Items may be looped to identify and assign weights to distinct components of a polychromatic beam. ; _category.id diffrn_radiation_wavelength _category.mandatory_code no # _category_key.name "_diffrn_radiation_wavelength.id" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.54 _diffrn_radiation_wavelength.wt 1.0 ; # save_ # save__diffrn_radiation_wavelength.id _item_description.description ; The code identifying each value of _diffrn_radiation_wavelength.wavelength. Items in the DIFFRN_RADIATION_WAVELENGTH category are looped when multiple wavelengths are used. This code is used to link with the DIFFRN_REFLN category. The _diffrn_refln.wavelength_id codes must match one of the codes defined in this category. ; # loop_ _item.name _item.category_id _item.mandatory_code "_diffrn_radiation_wavelength.id" diffrn_radiation_wavelength yes "_diffrn_radiation.wavelength_id" diffrn_radiation no "_diffrn_refln.wavelength_id" diffrn_refln no "_refln.wavelength_id" refln no # _item_aliases.alias_name "_diffrn_radiation_wavelength_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_linked.child_name _item_linked.parent_name "_diffrn_radiation.wavelength_id" "_diffrn_radiation_wavelength.id" "_diffrn_refln.wavelength_id" "_diffrn_radiation_wavelength.id" "_refln.wavelength_id" "_diffrn_radiation_wavelength.id" # _item_type.code code # loop_ _item_examples.case x1 x2 neut # save_ # save__diffrn_radiation_wavelength.wavelength _item_description.description " The radiation wavelength in angstroms." # _item.name "_diffrn_radiation_wavelength.wavelength" _item.category_id diffrn_radiation_wavelength _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_radiation_wavelength" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__diffrn_radiation_wavelength.wt _item_description.description ; The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength.id in the list of wavelengths. ; # _item.name "_diffrn_radiation_wavelength.wt" _item.category_id diffrn_radiation_wavelength _item.mandatory_code no # _item_aliases.alias_name "_diffrn_radiation_wavelength_wt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1.0 # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # _item_type.code float # save_ # save_diffrn_refln _category.description ; Data items in the DIFFRN_REFLN category record details about the intensities in the diffraction data set identified by _diffrn_refln.diffrn_id. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by _diffrn_reflns.diffrn_id. ; _category.id diffrn_refln _category.mandatory_code no # loop_ _category_key.name "_diffrn_refln.diffrn_id" "_diffrn_refln.id" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102. ; _category_examples.case ; _diffrn_refln.diffrn_id set1 _diffrn_refln.id 1102 _diffrn_refln.wavelength_id Cu1fixed _diffrn_refln.angle_chi 32.21 _diffrn_refln.angle_kappa 20.12 _diffrn_refln.angle_omega 11.54 _diffrn_refln.angle_phi 176.02 _diffrn_refln.angle_psi 0.00 _diffrn_refln.angle_theta 23.08 _diffrn_refln.attenuator_code 'Ni.005' _diffrn_refln.counts_bg_1 22 _diffrn_refln.counts_bg_2 25 _diffrn_refln.counts_net 3450 _diffrn_refln.counts_peak 321 _diffrn_refln.counts_total 3499 _diffrn_refln.detect_slit_horiz 0.04 _diffrn_refln.detect_slit_vert 0.02 _diffrn_refln.elapsed_time 1.00 _diffrn_refln.index_h 4 _diffrn_refln.index_k 0 _diffrn_refln.index_l 2 _diffrn_refln.intensity_net 202.56 _diffrn_refln.intensity_sigma 2.18 _diffrn_refln.scale_group_code A24 _diffrn_refln.scan_mode om _diffrn_refln.scan_mode_backgd mo _diffrn_refln.scan_rate 1.2 _diffrn_refln.scan_time_backgd 900.00 _diffrn_refln.scan_width 1.0 _diffrn_refln.sint_over_lambda 0.25426 _diffrn_refln.standard_code 1 _diffrn_refln.wavelength 1.54184 ; # save_ # save__diffrn_refln.angle_chi _item_description.description ; The diffractometer angle chi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; # _item.name "_diffrn_refln.angle_chi" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_angle_chi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.angle_kappa _item_description.description ; The diffractometer angle kappa of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; # _item.name "_diffrn_refln.angle_kappa" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_angle_kappa" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.angle_omega _item_description.description ; The diffractometer angle omega of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; # _item.name "_diffrn_refln.angle_omega" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_angle_omega" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.angle_phi _item_description.description ; The diffractometer angle phi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; # _item.name "_diffrn_refln.angle_phi" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_angle_phi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.angle_psi _item_description.description ; The diffractometer angle psi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; # _item.name "_diffrn_refln.angle_psi" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_angle_psi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.angle_theta _item_description.description ; The diffractometer angle theta of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations. ; # _item.name "_diffrn_refln.angle_theta" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_angle_theta" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.attenuator_code _item_description.description ; The code identifying the attenuator setting for this reflection. This code must match one of the _diffrn_attenuator.code values. ; # _item.name "_diffrn_refln.attenuator_code" _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_attenuator_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__diffrn_refln.counts_bg_1 _item_description.description ; The diffractometer counts for the measurement of the background before the peak. ; # _item.name "_diffrn_refln.counts_bg_1" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_counts_bg_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__diffrn_refln.counts_bg_2 _item_description.description ; The diffractometer counts for the measurement of the background after the peak. ; # _item.name "_diffrn_refln.counts_bg_2" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_counts_bg_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__diffrn_refln.counts_net _item_description.description ; The diffractometer counts for the measurement of net counts after background removal. ; # _item.name "_diffrn_refln.counts_net" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_counts_net" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__diffrn_refln.counts_peak _item_description.description ; The diffractometer counts for the measurement of counts for the peak scan or position. ; # _item.name "_diffrn_refln.counts_peak" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_counts_peak" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__diffrn_refln.counts_total _item_description.description ; The diffractometer counts for the measurement of total counts (background plus peak). ; # _item.name "_diffrn_refln.counts_total" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_counts_total" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__diffrn_refln.detect_slit_horiz _item_description.description " Total slit aperture in degrees in the diffraction plane." # _item.name "_diffrn_refln.detect_slit_horiz" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_detect_slit_horiz" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.detect_slit_vert _item_description.description ; Total slit aperture in degrees perpendicular to the diffraction plane. ; # _item.name "_diffrn_refln.detect_slit_vert" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_detect_slit_vert" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_refln.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_refln.elapsed_time _item_description.description ; Elapsed time in minutes from the start of the diffraction experiment to the measurement of this intensity. ; # _item.name "_diffrn_refln.elapsed_time" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_elapsed_time" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code minutes # save_ # save__diffrn_refln.id _item_description.description ; The value of _diffrn_refln.id must uniquely identify the reflection in the data set identified by the item _diffrn_refln.diffrn_id. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_diffrn_refln.id" _item.category_id diffrn_refln _item.mandatory_code yes # _item_type.code code # save_ # save__diffrn_refln.index_h _item_description.description ; Miller index h of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][]. ; # _item.name "_diffrn_refln.index_h" _item.category_id diffrn_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_refln_index_h" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_refln.index_h" "_diffrn_refln.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__diffrn_refln.index_k _item_description.description ; Miller index k of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][]. ; # _item.name "_diffrn_refln.index_k" _item.category_id diffrn_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_refln_index_k" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_refln.index_h" "_diffrn_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__diffrn_refln.index_l _item_description.description ; Miller index l of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][]. ; # _item.name "_diffrn_refln.index_l" _item.category_id diffrn_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_refln_index_l" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_refln.index_h" "_diffrn_refln.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__diffrn_refln.intensity_net _item_description.description ; Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; # _item.name "_diffrn_refln.intensity_net" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_intensity_net" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # save_ # save__diffrn_refln.intensity_sigma _item_description.description ; Standard uncertainty (estimated standard deviation) of the intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; # _item.name "_diffrn_refln.intensity_sigma" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_intensity_sigma" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code float # save_ # save__diffrn_refln.scale_group_code _item_description.description ; The code identifying the scale applying to this reflection. This data item is a pointer to _diffrn_scale_group.code in the DIFFRN_SCALE_GROUP category. ; # _item.name "_diffrn_refln.scale_group_code" _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_scale_group_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__diffrn_refln.scan_mode _item_description.description ; The code identifying the mode of scanning for measurements using a diffractometer. See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd. ; # _item.name "_diffrn_refln.scan_mode" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_scan_mode" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail om "omega scan" ot "omega/2theta scan" q "Q scans (arbitrary reciprocal directions)" # save_ # save__diffrn_refln.scan_mode_backgd _item_description.description ; The code identifying the mode of scanning a reflection to measure the background intensity. ; # _item.name "_diffrn_refln.scan_mode_backgd" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_scan_mode_backgd" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail st "stationary counter background" mo "moving counter background" # save_ # save__diffrn_refln.scan_rate _item_description.description ; The rate of scanning a reflection in degrees per minute to measure the intensity. ; # _item.name "_diffrn_refln.scan_rate" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_scan_rate" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees_per_minute # save_ # save__diffrn_refln.scan_time_backgd _item_description.description " The time spent measuring each background in seconds." # _item.name "_diffrn_refln.scan_time_backgd" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_scan_time_backgd" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code seconds # save_ # save__diffrn_refln.scan_width _item_description.description ; The scan width in degrees of the scan mode defined by the code _diffrn_refln.scan_mode. ; # _item.name "_diffrn_refln.scan_width" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_scan_width" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_refln.sint_over_lambda _item_description.description ; The (sin theta)/lambda value in reciprocal angstroms for this reflection. ; # _item.name "_diffrn_refln.sint_over_lambda" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_sint/lambda" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code reciprocal_angstroms # save_ # save__diffrn_refln.standard_code _item_description.description ; The code identifying that this reflection was measured as a standard intensity. This data item is a pointer to _diffrn_standard_refln.code in the DIFFRN_STANDARD_REFLN category. ; # _item.name "_diffrn_refln.standard_code" _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_standard_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__diffrn_refln.wavelength _item_description.description ; The mean wavelength in angstroms of the radiation used to measure the intensity of this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. ; # _item.name "_diffrn_refln.wavelength" _item.category_id diffrn_refln _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_wavelength" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__diffrn_refln.wavelength_id _item_description.description ; This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category. ; # _item.name "_diffrn_refln.wavelength_id" _item.mandatory_code no # _item_aliases.alias_name "_diffrn_refln_wavelength_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__diffrn_refln.pdbx_image_id _item_description.description ; The identifier of the diffraction image this reflection is associated with. This is often the image where the calculated reflection centroid is predicted to occur. ; # _item.name "_diffrn_refln.pdbx_image_id" _item.category_id diffrn_refln _item.mandatory_code no # _item_type.code int # _item_range.maximum . _item_range.minimum 0 # _item_aliases.alias_name "_diffrn_refln.gphl_image_id" _item_aliases.dictionary gphl-proc-unmerged-extension.dic _item_aliases.version 0.0 # save_ # save__diffrn_refln.pdbx_scan_angle _item_description.description ; The value of the angle around the scan axis for this reflection. This is often the scan angle at which the calculated reflection centroid is predicted to occur. ; # _item.name "_diffrn_refln.pdbx_scan_angle" _item.category_id diffrn_refln _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_aliases.alias_name "_diffrn_refln.gphl_rotation_angle" _item_aliases.dictionary gphl-proc-unmerged-extension.dic _item_aliases.version 0.0 # save_ # save_diffrn_reflns _category.description ; Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in a diffraction data set. ; _category.id diffrn_reflns _category.mandatory_code no # _category_key.name "_diffrn_reflns.diffrn_id" # loop_ _category_group.id inclusive_group diffrn_group # save_ # save__diffrn_reflns.av_R_equivalents _item_description.description ; The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities. ; # _item.name "_diffrn_reflns.av_R_equivalents" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_av_R_equivalents" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__diffrn_reflns.av_sigmaI_over_netI _item_description.description " Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections." # _item.name "_diffrn_reflns.av_sigmaI_over_netI" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_av_sigmaI/netI" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__diffrn_reflns.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_reflns.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_reflns.limit_h_max _item_description.description ; The maximum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h. ; # _item.name "_diffrn_reflns.limit_h_max" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_limit_h_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__diffrn_reflns.limit_h_min _item_description.description ; The minimum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h. ; # _item.name "_diffrn_reflns.limit_h_min" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_limit_h_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__diffrn_reflns.limit_k_max _item_description.description ; The maximum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k. ; # _item.name "_diffrn_reflns.limit_k_max" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_limit_k_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__diffrn_reflns.limit_k_min _item_description.description ; The minimum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k. ; # _item.name "_diffrn_reflns.limit_k_min" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_limit_k_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__diffrn_reflns.limit_l_max _item_description.description ; The maximum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l. ; # _item.name "_diffrn_reflns.limit_l_max" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_limit_l_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__diffrn_reflns.limit_l_min _item_description.description ; The minimum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l. ; # _item.name "_diffrn_reflns.limit_l_min" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_limit_l_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__diffrn_reflns.number _item_description.description ; The total number of measured intensities, excluding reflections that are classified as systematically absent. ; # _item.name "_diffrn_reflns.number" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__diffrn_reflns.reduction_process _item_description.description ; A description of the process used to reduce the intensity data into structure-factor magnitudes. ; # _item.name "_diffrn_reflns.reduction_process" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_reduction_process" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "data averaged using Fisher test" # save_ # save__diffrn_reflns.theta_max _item_description.description ; Maximum theta angle in degrees for the measured diffraction intensities. ; # _item.name "_diffrn_reflns.theta_max" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_theta_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_reflns.theta_min _item_description.description ; Minimum theta angle in degrees for the measured diffraction intensities. ; # _item.name "_diffrn_reflns.theta_min" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_theta_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 90.0 90.0 90.0 0.0 0.0 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__diffrn_reflns.transf_matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[1][1]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_11" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_reflns.transf_matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[1][2]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_12" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_reflns.transf_matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[1][3]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_13" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_reflns.transf_matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[2][1]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_21" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_reflns.transf_matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[2][2]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_22" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_reflns.transf_matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[2][3]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_23" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_reflns.transf_matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[3][1]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_31" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_reflns.transf_matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[3][2]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_32" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save__diffrn_reflns.transf_matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category. ; # _item.name "_diffrn_reflns.transf_matrix[3][3]" _item.category_id diffrn_reflns _item.mandatory_code no # _item_aliases.alias_name "_diffrn_reflns_transf_matrix_33" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_sub_category.id matrix # _item_type.code float # save_ # save_diffrn_scale_group _category.description ; Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the reflection lists on a common scale. Scaling groups might, for example, correspond to each film in a multi-film data set or each crystal in a multi-crystal data set. ; _category.id diffrn_scale_group _category.mandatory_code no # _category_key.name "_diffrn_scale_group.code" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. ; _category_examples.case ; _diffrn_scale_group.code A24 _diffrn_scale_group.I_net 1.021 ; # save_ # save__diffrn_scale_group.code _item_description.description ; The value of _diffrn_scale_group.code must uniquely identify a record in the DIFFRN_SCALE_GROUP list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_diffrn_scale_group.code" _item.category_id diffrn_scale_group _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_scale_group_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_linked.child_name "_diffrn_refln.scale_group_code" _item_linked.parent_name "_diffrn_scale_group.code" # _item_type.code code # loop_ _item_examples.case 1 2 c1 c2 # save_ # save__diffrn_scale_group.I_net _item_description.description ; The scale for a specific measurement group which is to be multiplied with the net intensity to place all intensities in the DIFFRN_REFLN or REFLN list on a common scale. ; # _item.name "_diffrn_scale_group.I_net" _item.category_id diffrn_scale_group _item.mandatory_code no # _item_aliases.alias_name "_diffrn_scale_group_I_net" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save_diffrn_source _category.description ; Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment. ; _category.id diffrn_source _category.mandatory_code no # _category_key.name "_diffrn_source.diffrn_id" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _diffrn_source.diffrn_id 's1' _diffrn_source.source 'rotating anode' _diffrn_source.type 'Rigaku RU-200' _diffrn_source.power 50 _diffrn_source.current 180 _diffrn_source.size '8mm x 0.4 mm broad-focus' ; # save_ # save__diffrn_source.current _item_description.description ; The current in milliamperes at which the radiation source was operated. ; # _item.name "_diffrn_source.current" _item.category_id diffrn_source _item.mandatory_code no # _item_aliases.alias_name "_diffrn_source_current" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code milliamperes # save_ # save__diffrn_source.details _item_description.description " A description of special aspects of the radiation source used." # _item.name "_diffrn_source.details" _item.category_id diffrn_source _item.mandatory_code no # _item_aliases.alias_name "_diffrn_source_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__diffrn_source.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_source.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_source.power _item_description.description ; The power in kilowatts at which the radiation source was operated. ; # _item.name "_diffrn_source.power" _item.category_id diffrn_source _item.mandatory_code no # _item_aliases.alias_name "_diffrn_source_power" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code kilowatts # save_ # save__diffrn_source.size _item_description.description " The dimensions of the source as viewed from the sample." # _item.name "_diffrn_source.size" _item.category_id diffrn_source _item.mandatory_code no # _item_aliases.alias_name "_diffrn_source_size" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "8mm x 0.4 mm fine-focus" "broad focus" # save_ # save__diffrn_source.source _item_description.description " The general class of the radiation source." # _item.name "_diffrn_source.source" _item.category_id diffrn_source _item.mandatory_code no # _pdbx_item.name "_diffrn_source.source" _pdbx_item.mandatory_code yes # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_diffrn_radiation_source" cifdic.c91 1.0 "_diffrn_source" cif_core.dic 2.0 # _item_type.code text # loop_ _item_examples.case "sealed X-ray tube" "nuclear reactor" "spallation source" "electron microscope" "rotating-anode X-ray tube" synchrotron # _pdbx_item_description.name "_diffrn_source.source" _pdbx_item_description.description "If an X-ray generator was used, please specify the name and model of the generator. If your particular model is not found, use other." # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_source.source" "ELECTRON MICROSCOPE" electron "_diffrn_source.source" "FREE ELECTRON LASER" x-ray "_diffrn_source.source" "LIQUID ANODE" x-ray "_diffrn_source.source" "NUCLEAR REACTOR" neutron "_diffrn_source.source" "ROTATING ANODE" x-ray "_diffrn_source.source" "SEALED TUBE" x-ray "_diffrn_source.source" "SPALLATION SOURCE" neutron "_diffrn_source.source" SYNCHROTRON x-ray # save_ # save__diffrn_source.target _item_description.description ; The chemical element symbol for the X-ray target (usually the anode) used to generate X-rays. This can also be used for spallation sources. ; # _item.name "_diffrn_source.target" _item.category_id diffrn_source _item.mandatory_code no # _item_aliases.alias_name "_diffrn_source_target" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # loop_ _item_enumeration.value H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr # save_ # save__diffrn_source.type _item_description.description " The make, model or name of the source of radiation." # _item.name "_diffrn_source.type" _item.category_id diffrn_source _item.mandatory_code no # _item_aliases.alias_name "_diffrn_source_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "NSLS beamline X8C" "Rigaku RU200" # _pdbx_item.name "_diffrn_source.type" _pdbx_item.mandatory_code yes # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_source.type" "AichiSR BEAMLINE BL2S1" SYNCHROTRON "_diffrn_source.type" "Agilent SuperNova" "SEALED TUBE" "_diffrn_source.type" "ALBA BEAMLINE XALOC" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 2.0.1" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 4.2.2" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 5.0.1" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 5.0.2" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 5.0.3" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 8.2.1" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 8.2.2" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 8.3.1" SYNCHROTRON "_diffrn_source.type" "ALS BEAMLINE 12.3.1" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 5ID-B" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 1-BM-C" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 8-BM" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 14-BM-C" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 14-BM-D" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 14-ID-B" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 17-BM" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 17-ID" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 18-ID" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 19-BM" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 19-ID" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 21-ID-D" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 21-ID-E" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 21-ID-F" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 21-ID-G" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 22-BM" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 22-ID" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 23-BM-B" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 23-ID-B" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 23-ID-D" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 24-ID-C" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 24-ID-E" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 31-ID" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 32-ID" SYNCHROTRON "_diffrn_source.type" "APS BEAMLINE 34-ID" SYNCHROTRON "_diffrn_source.type" "AUSTRALIAN SYNCHROTRON BEAMLINE MX1" SYNCHROTRON "_diffrn_source.type" "AUSTRALIAN SYNCHROTRON BEAMLINE MX2" SYNCHROTRON "_diffrn_source.type" "BESSY BEAMLINE 14.1" SYNCHROTRON "_diffrn_source.type" "BESSY BEAMLINE 14.2" SYNCHROTRON "_diffrn_source.type" "BESSY BEAMLINE 14.3" SYNCHROTRON "_diffrn_source.type" "BRUKER AXS MICROSTAR" "ROTATING ANODE" "_diffrn_source.type" "BRUKER AXS MICROSTAR-H" "ROTATING ANODE" "_diffrn_source.type" "BRUKER D8 QUEST" "SEALED TUBE" "_diffrn_source.type" "BRUKER IMUS DIAMOND MICROFOCUS" "SEALED TUBE" "_diffrn_source.type" "BRUKER IMUS MICROFOCUS" "SEALED TUBE" "_diffrn_source.type" "BRUKER IMUS 3.0 MICROFOCUS" "SEALED TUBE" "_diffrn_source.type" "BRUKER METALJET" "LIQUID ANODE" "_diffrn_source.type" "BRUKER TURBO X-RAY SOURCE" "ROTATING ANODE" "_diffrn_source.type" "BRUKER X8 PROTEUM" "ROTATING ANODE" "_diffrn_source.type" "BSRF BEAMLINE 1W2B" SYNCHROTRON "_diffrn_source.type" "BSRF BEAMLINE 3W1A" SYNCHROTRON "_diffrn_source.type" "CAMD BEAMLINE GCPCC" SYNCHROTRON "_diffrn_source.type" "CHESS BEAMLINE 7B2" SYNCHROTRON "_diffrn_source.type" "CHESS BEAMLINE A1" SYNCHROTRON "_diffrn_source.type" "CHESS BEAMLINE F1" SYNCHROTRON "_diffrn_source.type" "CHESS BEAMLINE F2" SYNCHROTRON "_diffrn_source.type" "CHESS BEAMLINE F3" SYNCHROTRON "_diffrn_source.type" "CHESS BEAMLINE G3" SYNCHROTRON "_diffrn_source.type" "CLSI BEAMLINE 08B1-1" SYNCHROTRON "_diffrn_source.type" "CLSI BEAMLINE 08ID-1" SYNCHROTRON "_diffrn_source.type" "Cu FINE FOCUS" "ROTATING ANODE" "_diffrn_source.type" "DIAMOND BEAMLINE I02" SYNCHROTRON "_diffrn_source.type" "DIAMOND BEAMLINE I03" SYNCHROTRON "_diffrn_source.type" "DIAMOND BEAMLINE I04" SYNCHROTRON "_diffrn_source.type" "DIAMOND BEAMLINE I04-1" SYNCHROTRON "_diffrn_source.type" "DIAMOND BEAMLINE I23" SYNCHROTRON "_diffrn_source.type" "DIAMOND BEAMLINE I24" SYNCHROTRON "_diffrn_source.type" "DIAMOND BEAMLINE VMXi" SYNCHROTRON "_diffrn_source.type" "DIAMOND BEAMLINE VMXm" SYNCHROTRON "_diffrn_source.type" "ELETTRA BEAMLINE 5.2R" SYNCHROTRON "_diffrn_source.type" "ELETTRA BEAMLINE 11.2C" SYNCHROTRON "_diffrn_source.type" "ELLIOTT GX-3" "ROTATING ANODE" "_diffrn_source.type" "ELLIOTT GX-13" "ROTATING ANODE" "_diffrn_source.type" "ELLIOTT GX-18" "ROTATING ANODE" "_diffrn_source.type" "ELLIOTT GX-20" "ROTATING ANODE" "_diffrn_source.type" "ELLIOTT GX-21" "ROTATING ANODE" "_diffrn_source.type" "ELLIOTT GX-6" "ROTATING ANODE" "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE BW7A" SYNCHROTRON "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE BW7B" SYNCHROTRON "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X11" SYNCHROTRON "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X12" SYNCHROTRON "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X13" SYNCHROTRON "_diffrn_source.type" "EMBL/DESY, HAMBURG BEAMLINE X31" SYNCHROTRON "_diffrn_source.type" "ENRAF-NONIUS FR571" "ROTATING ANODE" "_diffrn_source.type" "ENRAF-NONIUS FR590" "ROTATING ANODE" "_diffrn_source.type" "ENRAF-NONIUS FR591" "ROTATING ANODE" "_diffrn_source.type" "ESRF BEAMLINE BM02" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE BM07" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE BM1A" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE BM14" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE BM16" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE BM26" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE BM30A" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID09" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID13" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID14-1" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID14-2" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID14-3" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID14-4" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID2" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID22" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID23-1" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID23-2" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID27" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID29" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE ID30B" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE MASSIF-1" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE MASSIF-2" SYNCHROTRON "_diffrn_source.type" "ESRF BEAMLINE MASSIF-3" SYNCHROTRON "_diffrn_source.type" "EUROPEAN XFEL BEAMLINE FXE" "FREE ELECTRON LASER" "_diffrn_source.type" "EUROPEAN XFEL BEAMLINE SPB/SFX" "FREE ELECTRON LASER" "_diffrn_source.type" "Excillum MetalJet D2 70 kV" "LIQUID ANODE" "_diffrn_source.type" "Excillum MetalJet D2+ 70 kV" "LIQUID ANODE" "_diffrn_source.type" "Excillum MetalJet D2+ 160 kV" "LIQUID ANODE" "_diffrn_source.type" "FRM II BEAMLINE ANTARES" "NUCLEAR REACTOR" "_diffrn_source.type" "FRM II BEAMLINE BIODIFF" "NUCLEAR REACTOR" "_diffrn_source.type" "KURCHATOV SNC BEAMLINE K4.4" SYNCHROTRON "_diffrn_source.type" "ILL BEAMLINE D11" "NUCLEAR REACTOR" "_diffrn_source.type" "ILL BEAMLINE D16" "NUCLEAR REACTOR" "_diffrn_source.type" "ILL BEAMLINE D19" "NUCLEAR REACTOR" "_diffrn_source.type" "ILL BEAMLINE D22" "NUCLEAR REACTOR" "_diffrn_source.type" "ILL BEAMLINE D33" "NUCLEAR REACTOR" "_diffrn_source.type" "ILL BEAMLINE H142" "NUCLEAR REACTOR" "_diffrn_source.type" "ILL BEAMLINE LADI" "NUCLEAR REACTOR" "_diffrn_source.type" "ILL BEAMLINE LADI III" "NUCLEAR REACTOR" "_diffrn_source.type" "ISIS BEAMLINE LOQ" "SPALLATION SOURCE" "_diffrn_source.type" "J-PARC MLF BEAMLINE BL-03" "SPALLATION SOURCE" "_diffrn_source.type" "JRR-3M BEAMLINE 1G-A" "NUCLEAR REACTOR" "_diffrn_source.type" "JRR-3M BEAMLINE 1G-B" "NUCLEAR REACTOR" "_diffrn_source.type" "JRR-3M BEAMLINE 1G-C" "NUCLEAR REACTOR" "_diffrn_source.type" "LaB6 thermoionic" . "_diffrn_source.type" "LANSCE BEAMLINE BL03" "NUCLEAR REACTOR" "_diffrn_source.type" "LANSCE BEAMLINE PCS" "NUCLEAR REACTOR" "_diffrn_source.type" "LNLS BEAMLINE D02A-SAXS2" SYNCHROTRON "_diffrn_source.type" "LNLS BEAMLINE D03B-MX1" SYNCHROTRON "_diffrn_source.type" "LNLS BEAMLINE D11A-SAXS1" SYNCHROTRON "_diffrn_source.type" "LNLS BEAMLINE W01B-MX2" SYNCHROTRON "_diffrn_source.type" "LNLS SIRIUS BEAMLINE MANACA" SYNCHROTRON "_diffrn_source.type" "LURE BEAMLINE DW21B" SYNCHROTRON "_diffrn_source.type" "LURE BEAMLINE DW32" SYNCHROTRON "_diffrn_source.type" "LURE BEAMLINE D41A" SYNCHROTRON "_diffrn_source.type" MACSCIENCE . "_diffrn_source.type" "MACSCIENCE M06X" "ROTATING ANODE" "_diffrn_source.type" "MACSCIENCE M12X" "ROTATING ANODE" "_diffrn_source.type" "MACSCIENCE M18X" "ROTATING ANODE" "_diffrn_source.type" "MALVERN PANALYTICAL EMPYREAN TUBE" "SEALED TUBE" "_diffrn_source.type" "MAX II BEAMLINE I711" SYNCHROTRON "_diffrn_source.type" "MAX II BEAMLINE I911-2" SYNCHROTRON "_diffrn_source.type" "MAX II BEAMLINE I911-3" SYNCHROTRON "_diffrn_source.type" "MAX II BEAMLINE I911-5" SYNCHROTRON "_diffrn_source.type" "MAX IV BEAMLINE BioMAX" SYNCHROTRON "_diffrn_source.type" "MPG/DESY, HAMBURG BEAMLINE BW6" SYNCHROTRON "_diffrn_source.type" "NFPSS BEAMLINE BL17B" SYNCHROTRON "_diffrn_source.type" "NFPSS BEAMLINE BL18U" SYNCHROTRON "_diffrn_source.type" "NFPSS BEAMLINE BL19U1" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X1A" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X3A" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X4A" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X4C" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X6A" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X7B" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X8C" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X9A" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X9B" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X12B" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X12C" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X17B1" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X25" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X26C" SYNCHROTRON "_diffrn_source.type" "NSLS BEAMLINE X29A" SYNCHROTRON "_diffrn_source.type" "NSLS-II BEAMLINE 17-ID-1" SYNCHROTRON "_diffrn_source.type" "NSLS-II BEAMLINE 17-ID-2" SYNCHROTRON "_diffrn_source.type" "NSLS-II BEAMLINE 19-ID" SYNCHROTRON "_diffrn_source.type" "NSRL BEAMLINE U7B" SYNCHROTRON "_diffrn_source.type" "NSRRC BEAMLINE BL13B1" SYNCHROTRON "_diffrn_source.type" "NSRRC BEAMLINE BL13C1" SYNCHROTRON "_diffrn_source.type" "NSRRC BEAMLINE BL15A1" SYNCHROTRON "_diffrn_source.type" "NSRRC BEAMLINE BL17A" SYNCHROTRON "_diffrn_source.type" "NSRRC BEAMLINE BL17B2" SYNCHROTRON "_diffrn_source.type" "NSRRC BEAMLINE TPS 05A" SYNCHROTRON "_diffrn_source.type" "NSRRC BEAMLINE TPS 07A" SYNCHROTRON "_diffrn_source.type" "ORNL High Flux Isotope Reactor BEAMLINE CG4D" "NUCLEAR REACTOR" "_diffrn_source.type" "ORNL Spallation Neutron Source BEAMLINE MANDI" "SPALLATION SOURCE" "_diffrn_source.type" "OXFORD DIFFRACTION ENHANCE ULTRA" "SEALED TUBE" "_diffrn_source.type" "OXFORD DIFFRACTION GEMINI" "SEALED TUBE" "_diffrn_source.type" "OXFORD DIFFRACTION NOVA" "SEALED TUBE" "_diffrn_source.type" "OXFORD DIFFRACTION SUPERNOVA" "SEALED TUBE" "_diffrn_source.type" "PAL/PLS BEAMLINE 4A" SYNCHROTRON "_diffrn_source.type" "PAL/PLS BEAMLINE 5C (4A)" SYNCHROTRON "_diffrn_source.type" "PAL/PLS BEAMLINE 6B" SYNCHROTRON "_diffrn_source.type" "PAL/PLS BEAMLINE 6C1" SYNCHROTRON "_diffrn_source.type" "PAL/PLS BEAMLINE 6D" SYNCHROTRON "_diffrn_source.type" "PAL/PLS BEAMLINE 7A (6B, 6C1)" SYNCHROTRON "_diffrn_source.type" "PAL/PLS BEAMLINE 11C" SYNCHROTRON "_diffrn_source.type" "PAL-XFEL BEAMLINE CSI" "FREE ELECTRON LASER" "_diffrn_source.type" "PAL-XFEL BEAMLINE FXS" "FREE ELECTRON LASER" "_diffrn_source.type" "PAL-XFEL BEAMLINE NCI" "FREE ELECTRON LASER" "_diffrn_source.type" "PETRA II, DESY BEAMLINE PETRA1" SYNCHROTRON "_diffrn_source.type" "PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)" SYNCHROTRON "_diffrn_source.type" "PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)" SYNCHROTRON "_diffrn_source.type" "PETRA III, DESY BEAMLINE P11" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NE3A" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NW12A" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE AR-NW14A" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-1A" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-5A" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-6A" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-6B" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-17A" SYNCHROTRON "_diffrn_source.type" "PHOTON FACTORY BEAMLINE BL-18B" SYNCHROTRON "_diffrn_source.type" RIGAKU "ROTATING ANODE" "_diffrn_source.type" "RIGAKU FR-D" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU FR-E" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU FR-E+" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU FR-E DW" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU FR-E SUPERBRIGHT" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU FR-E+ DW" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU FR-E+ SUPERBRIGHT" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU FR-X" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU MICROMAX-002" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU MICROMAX-002+" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU MICROMAX-003" "SEALED TUBE" "_diffrn_source.type" "RIGAKU MICROMAX-007" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU MICROMAX-007 HF" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU PhotonJet-R" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU PhotonJet-S" "SEALED TUBE" "_diffrn_source.type" "RIGAKU R-AXIS" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU R-AXIS II" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU R-AXIS IV" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU RU200" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU RU300" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU RUH2R" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU RUH3R" "ROTATING ANODE" "_diffrn_source.type" "RIGAKU ULTRAX 18" "ROTATING ANODE" "_diffrn_source.type" "RRCAT INDUS-2 BEAMLINE PX-BL21" SYNCHROTRON "_diffrn_source.type" "SACLA BEAMLINE BL2" "FREE ELECTRON LASER" "_diffrn_source.type" "SACLA BEAMLINE BL3" "FREE ELECTRON LASER" "_diffrn_source.type" "SAGA-LS BEAMLINE BL07" SYNCHROTRON "_diffrn_source.type" SIEMENS "ROTATING ANODE" "_diffrn_source.type" "SLAC LCLS BEAMLINE AMO" "FREE ELECTRON LASER" "_diffrn_source.type" "SLAC LCLS BEAMLINE CXI" "FREE ELECTRON LASER" "_diffrn_source.type" "SLAC LCLS BEAMLINE MFX" "FREE ELECTRON LASER" "_diffrn_source.type" "SLAC LCLS BEAMLINE XPP" "FREE ELECTRON LASER" "_diffrn_source.type" "SLS BEAMLINE X06DA" SYNCHROTRON "_diffrn_source.type" "SLS BEAMLINE X06SA" SYNCHROTRON "_diffrn_source.type" "SLS BEAMLINE X10SA" SYNCHROTRON "_diffrn_source.type" "SOLEIL BEAMLINE PROXIMA 1" SYNCHROTRON "_diffrn_source.type" "SOLEIL BEAMLINE PROXIMA 2" SYNCHROTRON "_diffrn_source.type" "SOLEIL BEAMLINE CRISTAL" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL12B2" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL24XU" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL26B1" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL26B2" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL32B2" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL32XU" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL38B1" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL40B2" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL41XU" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL44B2" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL44XU" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL45PX" SYNCHROTRON "_diffrn_source.type" "SPRING-8 BEAMLINE BL45XU" SYNCHROTRON "_diffrn_source.type" "SLRI BEAMLINE BL7.2W" SYNCHROTRON "_diffrn_source.type" "SRS BEAMLINE PX7.2" SYNCHROTRON "_diffrn_source.type" "SRS BEAMLINE PX9.5" SYNCHROTRON "_diffrn_source.type" "SRS BEAMLINE PX9.6" SYNCHROTRON "_diffrn_source.type" "SRS BEAMLINE PX10.1" SYNCHROTRON "_diffrn_source.type" "SRS BEAMLINE PX14.1" SYNCHROTRON "_diffrn_source.type" "SRS BEAMLINE PX14.2" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL02U1" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL03HB" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL10U2" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL17U" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL17U1" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL17UM" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL17B1" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL18U1" SYNCHROTRON "_diffrn_source.type" "SSRF BEAMLINE BL19U1" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL1-5" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL4-2" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL7-1" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL9-1" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL9-2" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL9-3" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL11-1" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL11-3" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL12-1" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL12-2" SYNCHROTRON "_diffrn_source.type" "SSRL BEAMLINE BL14-1" SYNCHROTRON "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESA" "FREE ELECTRON LASER" "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESB" "FREE ELECTRON LASER" "_diffrn_source.type" "SwissFEL ARAMIS BEAMLINE ESC" "FREE ELECTRON LASER" "_diffrn_source.type" "Xenocs GeniX 3D Cu HF" "SEALED TUBE" "_diffrn_source.type" OTHER . # save_ # save__diffrn_source.voltage _item_description.description ; The voltage in kilovolts at which the radiation source was operated. ; # _item.name "_diffrn_source.voltage" _item.category_id diffrn_source _item.mandatory_code no # _item_aliases.alias_name "_diffrn_source_voltage" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code kilovolts # save_ # save_diffrn_standard_refln _category.description ; Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of a set of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections. ; _category.id diffrn_standard_refln _category.mandatory_code no # loop_ _category_key.name "_diffrn_standard_refln.diffrn_id" "_diffrn_standard_refln.code" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; _category_examples.case ; loop_ _diffrn_standard_refln.diffrn_id _diffrn_standard_refln.code _diffrn_standard_refln.index_h _diffrn_standard_refln.index_k _diffrn_standard_refln.index_l s1 1 3 2 4 s1 1 1 9 1 s1 1 3 0 10 ; # save_ # save__diffrn_standard_refln.code _item_description.description ; The code identifying a reflection measured as a standard reflection with the indices _diffrn_standard_refln.index_h, _diffrn_standard_refln.index_k and _diffrn_standard_refln.index_l. This is the same code as the _diffrn_refln.standard_code in the DIFFRN_REFLN list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_diffrn_standard_refln.code" diffrn_standard_refln yes "_diffrn_refln.standard_code" diffrn_refln yes # _item_aliases.alias_name "_diffrn_standard_refln_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_linked.child_name "_diffrn_refln.standard_code" _item_linked.parent_name "_diffrn_standard_refln.code" # _item_type.code code # loop_ _item_examples.case 1 2 c1 c2 # save_ # save__diffrn_standard_refln.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_standard_refln.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_standard_refln.index_h _item_description.description ; Miller index h of a standard reflection used in the diffraction measurement process. ; # _item.name "_diffrn_standard_refln.index_h" _item.category_id diffrn_standard_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_standard_refln_index_h" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_standard_refln.index_k" "_diffrn_standard_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__diffrn_standard_refln.index_k _item_description.description ; Miller index k of a standard reflection used in the diffraction measurement process. ; # _item.name "_diffrn_standard_refln.index_k" _item.category_id diffrn_standard_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_standard_refln_index_k" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_standard_refln.index_h" "_diffrn_standard_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__diffrn_standard_refln.index_l _item_description.description ; Miller index l of a standard reflection used in the diffraction measurement process. ; # _item.name "_diffrn_standard_refln.index_l" _item.category_id diffrn_standard_refln _item.mandatory_code yes # _item_aliases.alias_name "_diffrn_standard_refln_index_l" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_diffrn_standard_refln.index_h" "_diffrn_standard_refln.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save_diffrn_standards _category.description ; Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during the measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves. ; _category.id diffrn_standards _category.mandatory_code no # _category_key.name "_diffrn_standards.diffrn_id" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.detail ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; _category_examples.case ; _diffrn_standards.diffrn_id 's1' _diffrn_standards.number 3 _diffrn_standards.interval_time 120 _diffrn_standards.decay_% 0 ; # save_ # save__diffrn_standards.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. ; # _item.name "_diffrn_standards.diffrn_id" _item.mandatory_code yes # save_ # save__diffrn_standards.decay_% _item_description.description ; The percentage decrease in the mean of the intensities for the set of standard reflections from the start of the measurement process to the end. This value usually affords a measure of the overall decay in crystal quality during the diffraction measurement process. Negative values are used in exceptional instances where the final intensities are greater than the initial ones. ; # _item.name "_diffrn_standards.decay_%" _item.category_id diffrn_standards _item.mandatory_code no # _item_aliases.alias_name "_diffrn_standards_decay_%" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 100.0 100.0 100.0 . # _item_type.code float # save_ # save__diffrn_standards.interval_count _item_description.description ; The number of reflection intensities between the measurement of standard reflection intensities. ; # _item.name "_diffrn_standards.interval_count" _item.category_id diffrn_standards _item.mandatory_code no # _item_aliases.alias_name "_diffrn_standards_interval_count" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__diffrn_standards.interval_time _item_description.description ; The time in minutes between the measurement of standard reflection intensities. ; # _item.name "_diffrn_standards.interval_time" _item.category_id diffrn_standards _item.mandatory_code no # _item_aliases.alias_name "_diffrn_standards_interval_time" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code float # _item_units.code minutes # save_ # save__diffrn_standards.number _item_description.description ; The number of unique standard reflections used during the measurement of the diffraction intensities. ; # _item.name "_diffrn_standards.number" _item.category_id diffrn_standards _item.mandatory_code no # _item_aliases.alias_name "_diffrn_standards_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__diffrn_standards.scale_sigma _item_description.description ; The standard uncertainty (estimated standard deviation) of the individual mean standard scales applied to the intensity data. ; # _item.name "_diffrn_standards.scale_sigma" _item.category_id diffrn_standards _item.mandatory_code no # _item_aliases.alias_name "_diffrn_standards_scale_sigma" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save_entity _category.description ; Data items in the ENTITY category record details (such as chemical composition, name and source) about the molecular entities that are present in the crystallographic structure. Items in the various ENTITY subcategories provide a full chemical description of these molecular entities. Entities are of three types: polymer, non-polymer and water. Note that the water category includes only water; ordered solvent such as sulfate ion or acetone would be described as individual non-polymer entities. The ENTITY category is specific to macromolecular CIF applications and replaces the function of the CHEMICAL category in the CIF core. It is important to remember that the ENTITY data are not the result of the crystallographic experiment; those results are represented by the ATOM_SITE data items. ENTITY data items describe the chemistry of the molecules under investigation and can most usefully be thought of as the ideal groups to which the structure is restrained or constrained during refinement. It is also important to remember that entities do not correspond directly to the enumeration of the contents of the asymmetric unit. Entities are described only once, even in those structures that contain multiple observations of an entity. The STRUCT_ASYM data items, which reference the entity list, describe and label the contents of the asymmetric unit. ; _category.id entity _category.mandatory_code no # _category_key.name "_entity.id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _entity.id _entity.type _entity.formula_weight _entity.details 1 polymer 10916 ; The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer. ; 2 non-polymer '762' . 3 water 18 . ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id entity # save_ # save__entity.details _item_description.description " A description of special aspects of the entity." # _item.name "_entity.details" _item.category_id entity _item.mandatory_code no # _item_type.code text # _pdbx_item_description.name "_entity.details" _pdbx_item_description.description "Provide any special information about your construct here (for example, fusion protein arrangement, deletions, etc.)" # save_ # save__entity.formula_weight _item_description.description " Formula mass in daltons of the entity." # _item.name "_entity.formula_weight" _item.category_id entity _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__entity.id _item_description.description ; The value of _entity.id must uniquely identify a record in the ENTITY list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_entity.id" entity yes "_atom_site.label_entity_id" atom_site yes "_entity_keywords.entity_id" entity_keywords yes "_entity_link.entity_id_1" entity_link yes "_entity_link.entity_id_2" entity_link yes "_entity_name_com.entity_id" entity_name_com yes "_entity_name_sys.entity_id" entity_name_sys yes "_entity_poly.entity_id" entity_poly yes "_entity_poly_seq.entity_id" entity_poly_seq yes "_entity_src_gen.entity_id" entity_src_gen yes "_entity_src_nat.entity_id" entity_src_nat yes "_struct_asym.entity_id" struct_asym yes "_struct_ref.entity_id" struct_ref yes # _item_type.code code # loop_ _item_linked.child_name _item_linked.parent_name "_atom_site.label_entity_id" "_entity.id" "_entity_keywords.entity_id" "_entity.id" "_entity_link.entity_id_1" "_entity.id" "_entity_link.entity_id_2" "_entity.id" "_entity_name_com.entity_id" "_entity.id" "_entity_name_sys.entity_id" "_entity.id" "_entity_poly.entity_id" "_entity.id" "_entity_poly_seq.entity_id" "_entity_poly.entity_id" "_entity_src_gen.entity_id" "_entity.id" "_entity_src_nat.entity_id" "_entity.id" "_struct_asym.entity_id" "_entity.id" "_struct_ref.entity_id" "_entity.id" # save_ # save__entity.src_method _item_description.description ; The method by which the sample for the entity was produced. Entities isolated directly from natural sources (tissues, soil samples etc.) are expected to have further information in the ENTITY_SRC_NAT category. Entities isolated from genetically manipulated sources are expected to have further information in the ENTITY_SRC_GEN category. ; # _item.name "_entity.src_method" _item.category_id entity _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail nat " entity isolated from a natural source" man ; entity isolated from a genetically manipulated source ; syn " entity obtained synthetically" # _pdbx_item_description.name "_entity.src_method" _pdbx_item_description.description "The method by which the sample for the entity was produced" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_entity.src_method" man . "_entity.src_method" nat . "_entity.src_method" syn . # save_ # save__entity.type _item_description.description ; Defines the type of the entity. Polymer entities are expected to have corresponding ENTITY_POLY and associated entries. Non-polymer entities are expected to have corresponding CHEM_COMP and associated entries. Water entities are not expected to have corresponding entries in the ENTITY category. ; # _item.name "_entity.type" _item.category_id entity _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail polymer "entity is a polymer" non-polymer "entity is not a polymer" macrolide "entity is a macrolide" water "water in the solvent model" branched "entity is branched" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_entity.type" macrolide . "_entity.type" non-polymer . "_entity.type" polymer . "_entity.type" branched . "_entity.type" water . # save_ # save_entity_keywords _category.description ; Data items in the ENTITY_KEYWORDS category specify keywords relevant to the molecular entities. Note that this list of keywords is separate from the list that is used for the STRUCT_BIOL data items and is intended to provide only the information that one would know about the molecular entity *if one did not know its structure*. Hence polypeptides are simply polypeptides, not cytokines or beta-alpha-barrels, and polyribonucleic acids are simply poly-RNA, not transfer- RNA. ; _category.id entity_keywords _category.mandatory_code no # _category_key.name "_entity_keywords.entity_id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _entity_keywords.entity_id _entity_keywords.text 2 'natural product, inhibitor, reduced peptide' ; # save_ # save__entity_keywords.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_entity_keywords.entity_id" _item.mandatory_code yes # save_ # save__entity_keywords.text _item_description.description " Keywords describing this entity." # _item.name "_entity_keywords.text" _item.category_id entity_keywords _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case polypeptide "natural product" polysaccharide # save_ # save_entity_link _category.description ; Data items in the ENTITY_LINK category give details about the links between entities. ; _category.id entity_link _category.mandatory_code no # _category_key.name "_entity_link.link_id" # loop_ _category_group.id inclusive_group chem_link_group # save_ # save__entity_link.link_id _item_description.description ; This data item is a pointer to _chem_link.id in the CHEM_LINK category. ; # _item.name "_entity_link.link_id" _item.mandatory_code yes # save_ # save__entity_link.details _item_description.description ; A description of special aspects of a link between chemical components in the structure. ; # _item.name "_entity_link.details" _item.category_id entity_link _item.mandatory_code no # _item_type.code text # save_ # save__entity_link.entity_id_1 _item_description.description ; The entity ID of the first of the two entities joined by the link. This data item is a pointer to _entity.id in the ENTITY category. ; # _item.name "_entity_link.entity_id_1" _item.mandatory_code yes # save_ # save__entity_link.entity_id_2 _item_description.description ; The entity ID of the second of the two entities joined by the link. This data item is a pointer to _entity.id in the ENTITY category. ; # _item.name "_entity_link.entity_id_2" _item.mandatory_code yes # save_ # save__entity_link.entity_seq_num_1 _item_description.description ; For a polymer entity, the sequence number in the first of the two entities containing the link. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_entity_link.entity_seq_num_1" _item.mandatory_code no # save_ # save__entity_link.entity_seq_num_2 _item_description.description ; For a polymer entity, the sequence number in the second of the two entities containing the link. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_entity_link.entity_seq_num_2" _item.mandatory_code no # save_ # save_entity_name_com _category.description ; Data items in the ENTITY_NAME_COM category record the common name or names associated with the entity. In some cases, the entity name may not be the same as the name of the biological structure. For example, haemoglobin alpha chain would be the entity common name, not haemoglobin. ; _category.id entity_name_com _category.mandatory_code no # _category_key.name "_entity_name_com.entity_id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _entity_name_com.entity_id _entity_name_com.name 1 'HIV-1 protease monomer' 1 'HIV-1 PR monomer' 2 'acetyl-pepstatin' 2 'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine' 3 'water' ; # save_ # save__entity_name_com.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_entity_name_com.entity_id" _item.mandatory_code yes # save_ # save__entity_name_com.name _item_description.description " A common name for the entity." # _item.name "_entity_name_com.name" _item.category_id entity_name_com _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "HIV protease monomer" "hemoglobin alpha chain" "2-fluoro-1,4-dichloro benzene" arbutin # save_ # save_entity_name_sys _category.description ; Data items in the ENTITY_NAME_SYS category record the systematic name or names associated with the entity and the system that was used to construct the systematic name. In some cases, the entity name may not be the same as the name of the biological structure. ; _category.id entity_name_sys _category.mandatory_code no # _category_key.name "_entity_name_sys.entity_id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _entity_name_sys.entity_id _entity_name_sys.name 1 'EC 3.4.23.16' 2 'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta' 3 water ; # save_ # save__entity_name_sys.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_entity_name_sys.entity_id" _item.mandatory_code yes # save_ # save__entity_name_sys.name _item_description.description " The systematic name for the entity." # _item.name "_entity_name_sys.name" _item.category_id entity_name_sys _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case hydroquinone-beta-D-pyranoside "EC 2.1.1.1" 2-fluoro-1,4-dichlorobenzene # save_ # save__entity_name_sys.system _item_description.description " The system used to generate the systematic name of the entity." # _item.name "_entity_name_sys.system" _item.category_id entity_name_sys _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Chemical Abstracts conventions" "enzyme convention" "Sigma catalog" # save_ # save_entity_poly _category.description ; Data items in the ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features. ; _category.id entity_poly _category.mandatory_code no # _category_key.name "_entity_poly.entity_id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_chirality _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.type_details 1 polypeptide(L) no no no . ; # save_ # save__entity_poly.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_entity_poly.entity_id" _item.category_id entity_poly _item.mandatory_code yes # _item_type.code code # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_entity_poly.entity_id" # save_ # save__entity_poly.nstd_chirality _item_description.description ; A flag to indicate whether the polymer contains at least one monomer unit with chirality different from that specified in _entity_poly.type. ; # _item.name "_entity_poly.nstd_chirality" _item.category_id entity_poly _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no ; polymer contains no monomers with different chirality ; n ' abbreviation for "no"' yes ; polymer contains at least one monomer with different chirality ; y ' abbreviation for "yes"' # save_ # save__entity_poly.nstd_linkage _item_description.description ; A flag to indicate whether the polymer contains at least one monomer-to-monomer link different from that implied by _entity_poly.type. ; # _item.name "_entity_poly.nstd_linkage" _item.category_id entity_poly _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "polymer contains no different links" n 'abbreviation for "no"' yes ; polymer contains at least one different link ; y 'abbreviation for "yes"' # save_ # save__entity_poly.nstd_monomer _item_description.description ; A flag to indicate whether the polymer contains at least one monomer that is not considered standard. ; # _item.name "_entity_poly.nstd_monomer" _item.category_id entity_poly _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "polymer contains no nonstandard monomers" n 'abbreviation for "no"' yes ; polymer contains at least one nonstandard monomer ; y 'abbreviation for "yes"' # save_ # save__entity_poly.number_of_monomers _item_description.description " The number of monomers in the polymer." # _item.name "_entity_poly.number_of_monomers" _item.category_id entity_poly _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__entity_poly.type _item_description.description " The type of the polymer." # _item.name "_entity_poly.type" _item.category_id entity_poly _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_entity_poly.type" _pdbx_item.mandatory_code yes # loop_ _item_enumeration.value polypeptide(D) polypeptide(L) polydeoxyribonucleotide polyribonucleotide "polydeoxyribonucleotide/polyribonucleotide hybrid" cyclic-pseudo-peptide "peptide nucleic acid" other # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_entity_poly.type" cyclic-pseudo-peptide . "_entity_poly.type" other . "_entity_poly.type" polydeoxyribonucleotide . "_entity_poly.type" "polydeoxyribonucleotide/polyribonucleotide hybrid" . "_entity_poly.type" polypeptide(D) . "_entity_poly.type" polypeptide(L) . "_entity_poly.type" polyribonucleotide . # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_entity_poly.type" # save_ # save__entity_poly.type_details _item_description.description " A description of special aspects of the polymer type." # _item.name "_entity_poly.type_details" _item.category_id entity_poly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "monomer Ala 16 is a D-amino acid" "the oligomer contains alternating RNA and DNA units" # save_ # save_entity_poly_seq _category.description ; Data items in the ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity. ; _category.id entity_poly_seq _category.mandatory_code no # loop_ _category_key.name "_entity_poly_seq.entity_id" "_entity_poly_seq.num" "_entity_poly_seq.mon_id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 PRO 1 2 GLN 1 3 ILE 1 4 THR 1 5 LEU 1 6 TRP 1 7 GLN 1 8 ARG 1 9 PRO 1 10 LEU 1 11 VAL 1 12 THR 1 13 ILE 1 14 LYS 1 15 ILE 1 16 GLY 1 17 GLY 1 18 GLN 1 19 LEU 1 20 LYS 1 21 GLU 1 22 ALA 1 23 LEU 1 24 LEU 1 25 ASP # - - - - data truncated for brevity - - - - ; # save_ # save__entity_poly_seq.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_entity_poly_seq.entity_id" _item.category_id entity_poly_seq _item.mandatory_code yes # _item_type.code code # save_ # save__entity_poly_seq.hetero _item_description.description ; A flag to indicate whether this monomer in the polymer is heterogeneous in sequence. ; # _item.name "_entity_poly_seq.hetero" _item.category_id entity_poly_seq _item.mandatory_code no # _item_default.value no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "sequence is not heterogeneous at this monomer" n 'abbreviation for "no"' yes "sequence is heterogeneous at this monomer" y 'abbreviation for "yes"' # save_ # save__entity_poly_seq.mon_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_entity_poly_seq.mon_id" _item.category_id entity_poly_seq _item.mandatory_code yes # _item_type.code ucode # save_ # save__entity_poly_seq.num _item_description.description ; The value of _entity_poly_seq.num must uniquely and sequentially identify a record in the ENTITY_POLY_SEQ list. Note that this item must be a number and that the sequence numbers must progress in increasing numerical order. ; # loop_ _item.name _item.category_id _item.mandatory_code "_entity_poly_seq.num" entity_poly_seq yes "_atom_site.label_seq_id" atom_site yes "_entity_link.entity_seq_num_1" entity_link no "_entity_link.entity_seq_num_2" entity_link no "_geom_angle.atom_site_label_seq_id_1" geom_angle no "_geom_angle.atom_site_label_seq_id_2" geom_angle no "_geom_angle.atom_site_label_seq_id_3" geom_angle no "_geom_bond.atom_site_label_seq_id_1" geom_bond no "_geom_bond.atom_site_label_seq_id_2" geom_bond no "_geom_contact.atom_site_label_seq_id_1" geom_contact no "_geom_contact.atom_site_label_seq_id_2" geom_contact no "_geom_hbond.atom_site_label_seq_id_A" geom_hbond no "_geom_hbond.atom_site_label_seq_id_D" geom_hbond no "_geom_hbond.atom_site_label_seq_id_H" geom_hbond no "_geom_torsion.atom_site_label_seq_id_1" geom_torsion no "_geom_torsion.atom_site_label_seq_id_2" geom_torsion no "_geom_torsion.atom_site_label_seq_id_3" geom_torsion no "_geom_torsion.atom_site_label_seq_id_4" geom_torsion no "_struct_conf.beg_label_seq_id" struct_conf yes "_struct_conf.end_label_seq_id" struct_conf yes "_struct_conn.ptnr1_label_seq_id" struct_conn yes "_struct_conn.ptnr2_label_seq_id" struct_conn yes "_struct_mon_nucl.label_seq_id" struct_mon_nucl yes "_struct_mon_prot.label_seq_id" struct_mon_prot yes "_struct_mon_prot_cis.label_seq_id" struct_mon_prot_cis yes "_struct_ref_seq.seq_align_beg" struct_ref_seq yes "_struct_ref_seq.seq_align_end" struct_ref_seq yes "_struct_ref_seq_dif.seq_num" struct_ref_seq_dif no "_struct_sheet_hbond.range_1_beg_label_seq_id" struct_sheet_hbond yes "_struct_sheet_hbond.range_1_end_label_seq_id" struct_sheet_hbond yes "_struct_sheet_hbond.range_2_beg_label_seq_id" struct_sheet_hbond yes "_struct_sheet_hbond.range_2_end_label_seq_id" struct_sheet_hbond yes "_struct_sheet_range.beg_label_seq_id" struct_sheet_range yes "_struct_sheet_range.end_label_seq_id" struct_sheet_range yes "_struct_site_gen.label_seq_id" struct_site_gen yes # loop_ _item_linked.child_name _item_linked.parent_name "_atom_site.label_seq_id" "_entity_poly_seq.num" "_entity_link.entity_seq_num_1" "_entity_poly_seq.num" "_entity_link.entity_seq_num_2" "_entity_poly_seq.num" "_geom_angle.atom_site_label_seq_id_1" "_atom_site.label_seq_id" "_geom_angle.atom_site_label_seq_id_2" "_atom_site.label_seq_id" "_geom_angle.atom_site_label_seq_id_3" "_atom_site.label_seq_id" "_geom_bond.atom_site_label_seq_id_1" "_atom_site.label_seq_id" "_geom_bond.atom_site_label_seq_id_2" "_atom_site.label_seq_id" "_geom_contact.atom_site_label_seq_id_1" "_atom_site.label_seq_id" "_geom_contact.atom_site_label_seq_id_2" "_atom_site.label_seq_id" "_geom_hbond.atom_site_label_seq_id_A" "_atom_site.label_seq_id" "_geom_hbond.atom_site_label_seq_id_D" "_atom_site.label_seq_id" "_geom_hbond.atom_site_label_seq_id_H" "_atom_site.label_seq_id" "_geom_torsion.atom_site_label_seq_id_1" "_atom_site.label_seq_id" "_geom_torsion.atom_site_label_seq_id_2" "_atom_site.label_seq_id" "_geom_torsion.atom_site_label_seq_id_3" "_atom_site.label_seq_id" "_geom_torsion.atom_site_label_seq_id_4" "_atom_site.label_seq_id" "_struct_conf.beg_label_seq_id" "_atom_site.label_seq_id" "_struct_conf.end_label_seq_id" "_atom_site.label_seq_id" "_struct_conn.ptnr1_label_seq_id" "_atom_site.label_seq_id" "_struct_conn.ptnr2_label_seq_id" "_atom_site.label_seq_id" "_struct_mon_nucl.label_seq_id" "_atom_site.label_seq_id" "_struct_mon_prot.label_seq_id" "_atom_site.label_seq_id" "_struct_mon_prot_cis.label_seq_id" "_atom_site.label_seq_id" "_struct_ref_seq.seq_align_beg" "_entity_poly_seq.num" "_struct_ref_seq.seq_align_end" "_entity_poly_seq.num" "_struct_ref_seq_dif.seq_num" "_entity_poly_seq.num" "_struct_sheet_hbond.range_1_beg_label_seq_id" "_atom_site.label_seq_id" "_struct_sheet_hbond.range_1_end_label_seq_id" "_atom_site.label_seq_id" "_struct_sheet_hbond.range_2_beg_label_seq_id" "_atom_site.label_seq_id" "_struct_sheet_hbond.range_2_end_label_seq_id" "_atom_site.label_seq_id" "_struct_sheet_range.beg_label_seq_id" "_atom_site.label_seq_id" "_struct_sheet_range.end_label_seq_id" "_atom_site.label_seq_id" "_struct_site_gen.label_seq_id" "_atom_site.label_seq_id" # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__entity_src_gen.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_entity_src_gen.entity_id" _item.mandatory_code yes # save_ # save__entity_src_gen.gene_src_common_name _item_description.description ; The common name of the natural organism from which the gene was obtained. ; # _item.name "_entity_src_gen.gene_src_common_name" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case man yeast bacteria # save_ # save__entity_src_gen.gene_src_details _item_description.description ; A description of special aspects of the natural organism from which the gene was obtained. ; # _item.name "_entity_src_gen.gene_src_details" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # save_ # save__entity_src_gen.gene_src_genus _item_description.description ; The genus of the natural organism from which the gene was obtained. ; # _item.name "_entity_src_gen.gene_src_genus" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Homo Saccharomyces Escherichia # save_ # save__entity_src_gen.gene_src_species _item_description.description ; The species of the natural organism from which the gene was obtained. ; # _item.name "_entity_src_gen.gene_src_species" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case sapiens cerevisiae coli # save_ # save__entity_src_gen.gene_src_strain _item_description.description ; The strain of the natural organism from which the gene was obtained, if relevant. ; # _item.name "_entity_src_gen.gene_src_strain" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # save_ # save__entity_src_gen.gene_src_tissue _item_description.description ; The tissue of the natural organism from which the gene was obtained. ; # _item.name "_entity_src_gen.gene_src_tissue" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case heart liver "eye lens" # save_ # save__entity_src_gen.gene_src_tissue_fraction _item_description.description ; The subcellular fraction of the tissue of the natural organism from which the gene was obtained. ; # _item.name "_entity_src_gen.gene_src_tissue_fraction" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case mitochondria nucleus membrane # save_ # save__entity_src_gen.host_org_genus _item_description.description ; The genus of the organism that served as host for the production of the entity. ; # _item.name "_entity_src_gen.host_org_genus" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Saccharomyces Escherichia # save_ # save__entity_src_gen.host_org_species _item_description.description ; The species of the organism that served as host for the production of the entity. ; # _item.name "_entity_src_gen.host_org_species" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case cerevisiae coli # save_ # save__entity_src_nat.common_name _item_description.description ; The common name of the organism from which the entity was isolated. ; # _item.name "_entity_src_nat.common_name" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case man yeast bacteria # save_ # save__entity_src_nat.details _item_description.description ; A description of special aspects of the organism from which the entity was isolated. ; # _item.name "_entity_src_nat.details" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # save_ # save__entity_src_nat.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_entity_src_nat.entity_id" _item.mandatory_code yes # save_ # save__entity_src_nat.genus _item_description.description " The genus of the organism from which the entity was isolated." # _item.name "_entity_src_nat.genus" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Homo Saccharomyces Escherichia # save_ # save__entity_src_nat.species _item_description.description " The species of the organism from which the entity was isolated." # _item.name "_entity_src_nat.species" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case sapiens cerevisiae coli # save_ # save__entity_src_nat.strain _item_description.description " The strain of the organism from which the entity was isolated." # _item.name "_entity_src_nat.strain" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # save_ # save__entity_src_nat.tissue _item_description.description " The tissue of the organism from which the entity was isolated." # _item.name "_entity_src_nat.tissue" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case heart liver "eye lens" # save_ # save__entity_src_nat.tissue_fraction _item_description.description ; The subcellular fraction of the tissue of the organism from which the entity was isolated. ; # _item.name "_entity_src_nat.tissue_fraction" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case mitochondria nucleus membrane # save_ # save_entry _category.description ; There is only one item in the ENTRY category, _entry.id. This data item gives a name to this entry and is indirectly a key to the categories (such as CELL, GEOM, EXPTL) that describe information pertinent to the entire data block. ; _category.id entry _category.mandatory_code no # _category_key.name "_entry.id" # loop_ _category_group.id inclusive_group entry_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _entry.id '5HVP' ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _entry.id 'TOZ' ; # save_ # save__entry.id _item_description.description ; The value of _entry.id identifies the data block. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_entry.id" entry yes "_atom_sites.entry_id" atom_sites yes "_cell.entry_id" cell yes "_cell_measurement.entry_id" cell_measurement yes "_chemical.entry_id" chemical yes "_chemical_formula.entry_id" chemical_formula yes "_computing.entry_id" computing yes "_database.entry_id" database yes "_database_PDB_matrix.entry_id" database_PDB_matrix yes "_entry_link.entry_id" entry_link yes "_exptl.entry_id" exptl yes "_geom.entry_id" geom yes "_journal.entry_id" journal yes "_phasing_averaging.entry_id" phasing_averaging yes "_phasing_isomorphous.entry_id" phasing_isomorphous yes "_phasing_MAD.entry_id" phasing_MAD yes "_phasing_MIR.entry_id" phasing_MIR yes "_publ.entry_id" publ yes "_publ_manuscript_incl.entry_id" publ_manuscript_incl yes "_refine.entry_id" refine yes "_refine_analyze.entry_id" refine_analyze yes "_reflns.entry_id" reflns yes "_struct.entry_id" struct yes "_struct_keywords.entry_id" struct_keywords yes "_struct_mon_details.entry_id" struct_mon_details yes "_symmetry.entry_id" symmetry yes # _item_aliases.alias_name "_audit_block_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_linked.child_name _item_linked.parent_name "_atom_sites.entry_id" "_entry.id" "_cell.entry_id" "_entry.id" "_cell_measurement.entry_id" "_entry.id" "_chemical.entry_id" "_entry.id" "_chemical_formula.entry_id" "_entry.id" "_computing.entry_id" "_entry.id" "_database.entry_id" "_entry.id" "_database_PDB_matrix.entry_id" "_entry.id" "_entry_link.entry_id" "_entry.id" "_exptl.entry_id" "_entry.id" "_geom.entry_id" "_entry.id" "_journal.entry_id" "_entry.id" "_phasing_averaging.entry_id" "_entry.id" "_phasing_isomorphous.entry_id" "_entry.id" "_phasing_MAD.entry_id" "_entry.id" "_phasing_MIR.entry_id" "_entry.id" "_publ.entry_id" "_entry.id" "_publ_manuscript_incl.entry_id" "_entry.id" "_refine.entry_id" "_entry.id" "_refine_analyze.entry_id" "_entry.id" "_reflns.entry_id" "_entry.id" "_struct.entry_id" "_entry.id" "_struct_keywords.entry_id" "_entry.id" "_struct_mon_details.entry_id" "_entry.id" "_symmetry.entry_id" "_entry.id" # _item_type.code code # save_ # save_entry_link _category.description ; Data items in the ENTRY_LINK category record the relationships between the current data block identified by _entry.id and other data blocks within the current file which may be referenced in the current data block. ; _category.id entry_link _category.mandatory_code no # loop_ _category_key.name "_entry_link.id" "_entry_link.entry_id" # loop_ _category_group.id inclusive_group entry_group # _category_examples.detail ; Example 1 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. ; _category_examples.case ; loop_ _entry_link.id _entry_link.entry_id _entry_link.details KSE_COM KSE_TEXT 'experimental data common to ref./mod. structures' KSE_REF KSE_TEXT 'reference structure' KSE_MOD KSE_TEXT 'modulated structure' ; # save_ # save__entry_link.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_entry_link.entry_id" _item.mandatory_code yes # save_ # save__entry_link.id _item_description.description ; The value of _entry_link.id identifies a data block related to the current data block. ; # _item.name "_entry_link.id" _item.category_id entry_link _item.mandatory_code yes # _item_aliases.alias_name "_audit_link_block_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # save_ # save__entry_link.details _item_description.description ; A description of the relationship between the data blocks identified by _entry_link.id and _entry_link.entry_id. ; # _item.name "_entry_link.details" _item.category_id entry_link _item.mandatory_code no # _item_aliases.alias_name "_audit_link_block_description" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save_exptl _category.description ; Data items in the EXPTL category record details about the experimental work prior to the intensity measurements and details about the absorption-correction technique employed. ; _category.id exptl _category.mandatory_code no # loop_ _category_key.name "_exptl.entry_id" "_exptl.method" # loop_ _category_group.id inclusive_group exptl_group # _category_examples.detail ; Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. ; _category_examples.case ; _exptl.entry_id datablock1 _exptl.absorpt_coefficient_mu 1.22 _exptl.absorpt_correction_T_max 0.896 _exptl.absorpt_correction_T_min 0.802 _exptl.absorpt_correction_type integration _exptl.absorpt_process_details ; Gaussian grid method from SHELX76 Sheldrick, G. M., "SHELX-76: structure determination and refinement program", Cambridge University, UK, 1976 ; _exptl.crystals_number 1 _exptl.details ; Enraf-Nonius LT2 liquid nitrogen variable-temperature device used ; _exptl.method 'single-crystal x-ray diffraction' _exptl.method_details ; graphite monochromatized Cu K(alpha) fixed tube and Enraf-Nonius CAD4 diffractometer used ; ; # save_ # save__exptl.absorpt_coefficient_mu _item_description.description ; The absorption coefficient mu in reciprocal millimetres calculated from the atomic content of the cell, the density and the radiation wavelength. ; # _item.name "_exptl.absorpt_coefficient_mu" _item.category_id exptl _item.mandatory_code no # _item_aliases.alias_name "_exptl_absorpt_coefficient_mu" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code reciprocal_millimetres # save_ # save__exptl.absorpt_correction_T_max _item_description.description ; The maximum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*. ; # _item.name "_exptl.absorpt_correction_T_max" _item.category_id exptl _item.mandatory_code no # _item_aliases.alias_name "_exptl_absorpt_correction_T_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # _item_type.code float # save_ # save__exptl.absorpt_correction_T_min _item_description.description ; The minimum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*. ; # _item.name "_exptl.absorpt_correction_T_min" _item.category_id exptl _item.mandatory_code no # _item_aliases.alias_name "_exptl_absorpt_correction_T_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # _item_type.code float # save_ # save__exptl.absorpt_correction_type _item_description.description ; The absorption correction type and method. The value 'empirical' should NOT be used unless more detailed information is not available. ; # _item.name "_exptl.absorpt_correction_type" _item.category_id exptl _item.mandatory_code no # _item_aliases.alias_name "_exptl_absorpt_correction_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail analytical "analytical from crystal shape" cylinder cylindrical empirical "empirical from intensities" gaussian "Gaussian from crystal shape" integration "integration from crystal shape" multi-scan "symmetry-related measurements" none "no correction applied" numerical "numerical from crystal shape" psi-scan "psi-scan corrections" refdelf "refined from delta-F" sphere spherical # save_ # save__exptl.absorpt_process_details _item_description.description ; Description of the absorption process applied to the intensities. A literature reference should be supplied for psi-scan techniques. ; # _item.name "_exptl.absorpt_process_details" _item.category_id exptl _item.mandatory_code no # _item_aliases.alias_name "_exptl_absorpt_process_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "Tompa analytical" # save_ # save__exptl.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_exptl.entry_id" _item.mandatory_code yes # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_exptl.entry_id" # save_ # save__exptl.crystals_number _item_description.description ; The total number of crystals used in the measurement of intensities. ; # _item.name "_exptl.crystals_number" _item.category_id exptl _item.mandatory_code no # _pdbx_item_description.name "_exptl.crystals_number" _pdbx_item_description.description "Indicate the number of crystals used in your experiments" # _item_aliases.alias_name "_exptl_crystals_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__exptl.details _item_description.description ; Any special information about the experimental work prior to the intensity measurement. See also _exptl_crystal.preparation. ; # _item.name "_exptl.details" _item.category_id exptl _item.mandatory_code no # _item_aliases.alias_name "_exptl_special_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_exptl.details" # save_ # save__exptl.method _item_description.description " The method used in the experiment." # _item.name "_exptl.method" _item.category_id exptl _item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_exptl.method" _pdbx_item_description.description "The method(s) used in the experiment" # loop_ _item_examples.case "X-RAY DIFFRACTION" "NEUTRON DIFFRACTION" "FIBER DIFFRACTION" "ELECTRON CRYSTALLOGRAPHY" "ELECTRON MICROSCOPY" "SOLUTION NMR" "SOLID-STATE NMR" "SOLUTION SCATTERING" "POWDER DIFFRACTION" # loop_ _item_enumeration.value _item_enumeration.detail _item_enumeration.pdbx_value_display "X-RAY DIFFRACTION" . "X-ray Diffraction" "NEUTRON DIFFRACTION" . "Neutron Diffraction" "FIBER DIFFRACTION" . "Fiber Diffraction" "ELECTRON CRYSTALLOGRAPHY" . "Electron Crystallography" "ELECTRON MICROSCOPY" . "Electron Microscopy" "SOLUTION NMR" . "Solution NMR" "SOLID-STATE NMR" . "Solid-state NMR" "SOLUTION SCATTERING" . "Solution Scattering" "POWDER DIFFRACTION" . "Powder Diffraction" "INFRARED SPECTROSCOPY" "IR and FTIR only as supporting methods" "Infrared Spectrocsopy" EPR "EPR only as a supporting method" EPR "FLUORESCENCE TRANSFER" "FLUORESCENCE TRANSFER only as a supporting method" "Fluorescence Transfer" "THEORETICAL MODEL" "THEORETICAL MODEL only as a supporting method" "Theoretical Model" # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_exptl.method" # save_ # save__exptl.method_details _item_description.description " A description of special aspects of the experimental method." # _item.name "_exptl.method_details" _item.category_id exptl _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "29 structures" "minimized average structure" # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_exptl.method_details" # save_ # save_exptl_crystal _category.description ; Data items in the EXPTL_CRYSTAL category record the results of experimental measurements on the crystal or crystals used, such as shape, size or density. ; _category.id exptl_crystal _category.mandatory_code no # _category_key.name "_exptl_crystal.id" # loop_ _category_group.id inclusive_group exptl_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. ; ; _exptl_crystal.id xst2l _exptl_crystal.colour 'pale yellow' _exptl_crystal.density_diffrn 1.113 _exptl_crystal.density_Matthews 1.01 _exptl_crystal.density_meas 1.11 _exptl_crystal.density_meas_temp 294.5 _exptl_crystal.density_method 'neutral buoyancy' _exptl_crystal.density_percent_sol 0.15 # P = 1 - (1.23*N*MMass) / V _exptl_crystal.description 'hexagonal rod, uncut' _exptl_crystal.F_000 202 _exptl_crystal.preparation ; hanging drop, crystal soaked in 10% ethylene glycol for 10 h, then placed in nylon loop at data collection time ; _exptl_crystal.size_max 0.30 _exptl_crystal.size_mid 0.20 _exptl_crystal.size_min 0.05 _exptl_crystal.size_rad 0.025 ; ; Example 2 - using separate items to define upper and lower limits for a value. ; ; _exptl_crystal.id xst2l _exptl_crystal.density_meas_gt 2.5 _exptl_crystal.density_meas_lt 5.0 ; ; Example 3 - here the density was measured at some unspecified temperature below room temperature. ; ; _exptl_crystal.id xst2l _exptl_crystal.density_meas_temp_lt 300 ; # save_ # save__exptl_crystal.colour _item_description.description " The colour of the crystal." # _item.name "_exptl_crystal.colour" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_colour" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _item_examples.case "dark green" # save_ # save__exptl_crystal.density_diffrn _item_description.description ; Density values calculated from the crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre). ; # _item.name "_exptl_crystal.density_diffrn" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_density_diffrn" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__exptl_crystal.density_Matthews _item_description.description ; The density of the crystal, expressed as the ratio of the volume of the asymmetric unit to the molecular mass of a monomer of the structure, in units of angstroms^3^ per dalton. Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497. ; # _item.name "_exptl_crystal.density_Matthews" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _pdbx_item_description.name "_exptl_crystal.density_Matthews" _pdbx_item_description.description "Vm/M : Vm= unit cell volume and M= total molecular weight of molecules/cell" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_exptl_crystal.density_Matthews" 1.5 1.5 "_exptl_crystal.density_Matthews" 1.5 5.6 "_exptl_crystal.density_Matthews" 5.6 5.6 # save_ # save__exptl_crystal.density_method _item_description.description " The method used to measure _exptl_crystal.density_meas." # _item.name "_exptl_crystal.density_method" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_density_method" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__exptl_crystal.density_percent_sol _item_description.description ; Density value P calculated from the crystal cell and contents, expressed as per cent solvent. P = 1 - (1.23 N MMass) / V N = the number of molecules in the unit cell MMass = the molecular mass of each molecule (gm/mole) V = the volume of the unit cell (A^3^) 1.23 = a conversion factor evaluated as: (0.74 cm^3^/g) (10^24^ A^3^/cm^3^) -------------------------------------- (6.02*10^23^) molecules/mole where 0.74 is an assumed value for the partial specific volume of the molecule ; # _item.name "_exptl_crystal.density_percent_sol" _item.category_id exptl_crystal _item.mandatory_code no # _pdbx_item_description.name "_exptl_crystal.density_percent_sol" _pdbx_item_description.description "Percent solvent content of cell" # loop_ _item_range.maximum _item_range.minimum 100.0 0.0 0.0 0.0 100.0 100.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_exptl_crystal.density_percent_sol" 15 15 "_exptl_crystal.density_percent_sol" 15 80 "_exptl_crystal.density_percent_sol" 80 80 # _item_type.code float # save_ # save__exptl_crystal.description _item_description.description ; A description of the quality and habit of the crystal. The crystal dimensions should not normally be reported here; use instead the specific items in the EXPTL_CRYSTAL category relating to size for the gross dimensions of the crystal and data items in the EXPTL_CRYSTAL_FACE category to describe the relationship between individual faces. ; # _item.name "_exptl_crystal.description" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_description" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__exptl_crystal.F_000 _item_description.description ; The effective number of electrons in the crystal unit cell contributing to F(000). This may contain dispersion contributions and is calculated as F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 degree f~i~ = imaginary part of the scattering factors at theta = 0 degree the sum is taken over each atom in the unit cell ; # _item.name "_exptl_crystal.F_000" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_F_000" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__exptl_crystal.id _item_description.description ; The value of _exptl_crystal.id must uniquely identify a record in the EXPTL_CRYSTAL list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_exptl_crystal.id" exptl_crystal yes "_exptl_crystal_face.crystal_id" exptl_crystal_face yes "_exptl_crystal_grow.crystal_id" exptl_crystal_grow yes "_exptl_crystal_grow_comp.crystal_id" exptl_crystal_grow_comp yes "_refln.crystal_id" refln no # _item_aliases.alias_name "_exptl_crystal_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_linked.child_name _item_linked.parent_name "_diffrn.crystal_id" "_exptl_crystal.id" "_exptl_crystal_grow.crystal_id" "_exptl_crystal.id" "_exptl_crystal_face.crystal_id" "_exptl_crystal.id" "_exptl_crystal_grow_comp.crystal_id" "_exptl_crystal.id" "_refln.crystal_id" "_exptl_crystal.id" # _item_type.code code # save_ # save__exptl_crystal.preparation _item_description.description ; Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements. ; # _item.name "_exptl_crystal.preparation" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_preparation" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "mounted in an argon-filled quartz capillary" # save_ # save__exptl_crystal.size_max _item_description.description ; The maximum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment. ; # _item.name "_exptl_crystal.size_max" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_size_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code millimetres # save_ # save__exptl_crystal.size_mid _item_description.description ; The medial dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment. ; # _item.name "_exptl_crystal.size_mid" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_size_mid" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code millimetres # save_ # save__exptl_crystal.size_min _item_description.description ; The minimum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment. ; # _item.name "_exptl_crystal.size_min" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_size_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code millimetres # save_ # save__exptl_crystal.size_rad _item_description.description ; The radius of the crystal, if the crystal is a sphere or a cylinder. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment. ; # _item.name "_exptl_crystal.size_rad" _item.category_id exptl_crystal _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_size_rad" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code millimetres # save_ # save_exptl_crystal_face _category.description ; Data items in the EXPTL_CRYSTAL_FACE category record details of the crystal faces. ; _category.id exptl_crystal_face _category.mandatory_code no # loop_ _category_key.name "_exptl_crystal_face.crystal_id" "_exptl_crystal_face.index_h" "_exptl_crystal_face.index_k" "_exptl_crystal_face.index_l" # loop_ _category_group.id inclusive_group exptl_group # _category_examples.detail ; Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4 for the 100 face of crystal xstl1. ; _category_examples.case ; _exptl_crystal_face.crystal_id xstl1 _exptl_crystal_face.index_h 1 _exptl_crystal_face.index_k 0 _exptl_crystal_face.index_l 0 _exptl_crystal_face.diffr_chi 42.56 _exptl_crystal_face.diffr_kappa 30.23 _exptl_crystal_face.diffr_phi -125.56 _exptl_crystal_face.diffr_psi -0.34 _exptl_crystal_face.perp_dist 0.025 ; # save_ # save__exptl_crystal_face.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; # _item.name "_exptl_crystal_face.crystal_id" _item.mandatory_code yes # save_ # save__exptl_crystal_face.diffr_chi _item_description.description ; The chi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. ; # _item.name "_exptl_crystal_face.diffr_chi" _item.category_id exptl_crystal_face _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_face_diffr_chi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__exptl_crystal_face.diffr_kappa _item_description.description ; The kappa diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. ; # _item.name "_exptl_crystal_face.diffr_kappa" _item.category_id exptl_crystal_face _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_face_diffr_kappa" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__exptl_crystal_face.diffr_phi _item_description.description ; The phi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. ; # _item.name "_exptl_crystal_face.diffr_phi" _item.category_id exptl_crystal_face _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_face_diffr_phi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__exptl_crystal_face.diffr_psi _item_description.description ; The psi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. ; # _item.name "_exptl_crystal_face.diffr_psi" _item.category_id exptl_crystal_face _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_face_diffr_psi" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__exptl_crystal_face.index_h _item_description.description ; Miller index h of the crystal face associated with the value _exptl_crystal_face.perp_dist. ; # _item.name "_exptl_crystal_face.index_h" _item.category_id exptl_crystal_face _item.mandatory_code yes # _item_aliases.alias_name "_exptl_crystal_face_index_h" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_exptl_crystal_face.index_k" "_exptl_crystal_face.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__exptl_crystal_face.index_k _item_description.description ; Miller index k of the crystal face associated with the value _exptl_crystal_face.perp_dist. ; # _item.name "_exptl_crystal_face.index_k" _item.category_id exptl_crystal_face _item.mandatory_code yes # _item_aliases.alias_name "_exptl_crystal_face_index_k" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_exptl_crystal_face.index_h" "_exptl_crystal_face.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__exptl_crystal_face.index_l _item_description.description ; Miller index l of the crystal face associated with the value _exptl_crystal_face.perp_dist. ; # _item.name "_exptl_crystal_face.index_l" _item.category_id exptl_crystal_face _item.mandatory_code yes # _item_aliases.alias_name "_exptl_crystal_face_index_l" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_exptl_crystal_face.index_h" "_exptl_crystal_face.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__exptl_crystal_face.perp_dist _item_description.description ; The perpendicular distance in millimetres from the face to the centre of rotation of the crystal. ; # _item.name "_exptl_crystal_face.perp_dist" _item.category_id exptl_crystal_face _item.mandatory_code no # _item_aliases.alias_name "_exptl_crystal_face_perp_dist" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code millimetres # save_ # save_exptl_crystal_grow _category.description ; Data items in the EXPTL_CRYSTAL_GROW category record details about the conditions and methods used to grow the crystal. ; _category.id exptl_crystal_grow _category.mandatory_code no # _category_key.name "_exptl_crystal_grow.crystal_id" # loop_ _category_group.id inclusive_group exptl_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.apparatus 'Linbro plates' _exptl_crystal_grow.atmosphere 'room air' _exptl_crystal_grow.pH 4.7 _exptl_crystal_grow.temp 291 _exptl_crystal_grow.time 'approximately 2 days' ; # save_ # save__exptl_crystal_grow.apparatus _item_description.description " The physical apparatus in which the crystal was grown." # _item.name "_exptl_crystal_grow.apparatus" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Linbro plate" "sandwich box" "ACA plates" # save_ # save__exptl_crystal_grow.atmosphere _item_description.description ; The nature of the gas or gas mixture in which the crystal was grown. ; # _item.name "_exptl_crystal_grow.atmosphere" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "room air" nitrogen argon # save_ # save__exptl_crystal_grow.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; # _item.name "_exptl_crystal_grow.crystal_id" _item.mandatory_code yes # save_ # save__exptl_crystal_grow.details _item_description.description " A description of special aspects of the crystal growth." # _item.name "_exptl_crystal_grow.details" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case ; Solution 2 was prepared as a well solution and mixed. A droplet containing 2 \ml of solution 1 was delivered onto a cover slip; 2 \ml of solution 2 was added to the droplet without mixing. ; ; Crystal plates were originally stored at room temperature for 1 week but no nucleation occurred. They were then transferred to 4 degrees C, at which temperature well formed single crystals grew in 2 days. ; ; The dependence on pH for successful crystal growth is very sharp. At pH 7.4 only showers of tiny crystals grew, at pH 7.5 well formed single crystals grew, at pH 7.6 no crystallization occurred at all. ; # save_ # save__exptl_crystal_grow.method _item_description.description " The method used to grow the crystals." # _item.name "_exptl_crystal_grow.method" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # _pdbx_item.name "_exptl_crystal_grow.method" _pdbx_item.mandatory_code yes # loop_ _item_examples.case MICROBATCH "VAPOR DIFFUSION, HANGING DROP" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_exptl_crystal_grow.method" "BATCH MODE" . "_exptl_crystal_grow.method" COUNTER-DIFFUSION . "_exptl_crystal_grow.method" EVAPORATION . "_exptl_crystal_grow.method" "EVAPORATION, RECRYSTALLIZATION" . "_exptl_crystal_grow.method" "IN CELL" . "_exptl_crystal_grow.method" "LIPIDIC CUBIC PHASE" . "_exptl_crystal_grow.method" "LIQUID DIFFUSION" . "_exptl_crystal_grow.method" MICROBATCH . "_exptl_crystal_grow.method" MICRODIALYSIS . "_exptl_crystal_grow.method" MICROFLUIDIC . "_exptl_crystal_grow.method" "SLOW COOLING" . "_exptl_crystal_grow.method" "SMALL TUBES" . "_exptl_crystal_grow.method" "VAPOR DIFFUSION" . "_exptl_crystal_grow.method" "VAPOR DIFFUSION, HANGING DROP" . "_exptl_crystal_grow.method" "VAPOR DIFFUSION, SITTING DROP" . # save_ # save__exptl_crystal_grow.method_ref _item_description.description ; A literature reference that describes the method used to grow the crystals. ; # _item.name "_exptl_crystal_grow.method_ref" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # _item_examples.case "McPherson et al., 1988" # save_ # save__exptl_crystal_grow.pH _item_description.description ; The pH at which the crystal was grown. If more than one pH was employed during the crystallization process, the final pH should be noted here and the protocol involving multiple pH values should be described in _exptl_crystal_grow.details. ; # _item.name "_exptl_crystal_grow.pH" _item.category_id exptl_crystal_grow _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 14.0 0.0 0.0 0.0 14.0 14.0 # _item_type.code float # loop_ _item_examples.case 7.4 7.6 4.3 # _pdbx_item_description.name "_exptl_crystal_grow.pH" _pdbx_item_description.description "Provide the pH of the buffer used in crystallization" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_exptl_crystal_grow.pH" 3.5 3.5 "_exptl_crystal_grow.pH" 3.5 10 "_exptl_crystal_grow.pH" 10 10 # save_ # save__exptl_crystal_grow.pressure _item_description.description ; The ambient pressure in kilopascals at which the crystal was grown. ; # _item.name "_exptl_crystal_grow.pressure" _item.category_id exptl_crystal_grow _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_exptl_crystal_grow.pressure_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code kilopascals # save_ # save__exptl_crystal_grow.pressure_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _exptl_crystal_grow.pressure. ; # _item.name "_exptl_crystal_grow.pressure_esd" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_related.related_name "_exptl_crystal_grow.pressure" _item_related.function_code associated_value # _item_type.code float # _item_units.code kilopascals # save_ # save__exptl_crystal_grow.seeding _item_description.description ; A description of the protocol used for seeding the crystal growth. ; # _item.name "_exptl_crystal_grow.seeding" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case macroseeding ; Microcrystals were introduced from a previous crystal growth experiment by transfer with a human hair. ; # save_ # save__exptl_crystal_grow.seeding_ref _item_description.description ; A literature reference that describes the protocol used to seed the crystal. ; # _item.name "_exptl_crystal_grow.seeding_ref" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # _item_examples.case "Stura et al., 1989" # save_ # save__exptl_crystal_grow.temp_details _item_description.description ; A description of special aspects of temperature control during crystal growth. ; # _item.name "_exptl_crystal_grow.temp_details" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # save_ # save__exptl_crystal_grow.temp_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _exptl_crystal_grow.temp. ; # _item.name "_exptl_crystal_grow.temp_esd" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_related.related_name "_exptl_crystal_grow.temp" _item_related.function_code associated_value # _item_type.code float # _item_units.code kelvins # save_ # save__exptl_crystal_grow.time _item_description.description ; The approximate time that the crystal took to grow to the size used for data collection. ; # _item.name "_exptl_crystal_grow.time" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case overnight "2-4 days" "6 months" # save_ # save_exptl_crystal_grow_comp _category.description ; Data items in the EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' (by whatever means) to produce the crystal. In general, solution 1 is the solution that contains the molecule to be crystallized and solution 2 is the solution that contains the precipitant. However, the number of solutions required to describe the crystallization protocol is not limited to 2. Details of the crystallization protocol should be given in _exptl_crystal_grow_comp.details using the solutions described in EXPTL_CRYSTAL_GROW_COMP. ; _category.id exptl_crystal_grow_comp _category.mandatory_code no # loop_ _category_key.name "_exptl_crystal_grow_comp.id" "_exptl_crystal_grow_comp.crystal_id" # loop_ _category_group.id inclusive_group exptl_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 'HIV-1 protease' '0.002 ml' '6 mg/ml' ; The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide ; 1 2 2 'NaCl' '0.200 ml' '4 M' 'in 3 mM NaAzide' 1 3 2 'Acetic Acid' '0.047 ml' '100 mM' 'in 3 mM NaAzide' 1 4 2 'Na Acetate' '0.053 ml' '100 mM' ; in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured. ; 1 5 2 'water' '0.700 ml' 'neat' 'in 3 mM NaAzide' ; # save_ # save__exptl_crystal_grow_comp.conc _item_description.description " The concentration of the solution component." # _item.name "_exptl_crystal_grow_comp.conc" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "200 \ml" "0.1 ml" # save_ # save__exptl_crystal_grow_comp.details _item_description.description ; A description of any special aspects of the solution component. When the solution component is the one that contains the macromolecule, this could be the specification of the buffer in which the macromolecule was stored. When the solution component is a buffer component, this could be the methods (or formula) used to achieve a desired pH. ; # _item.name "_exptl_crystal_grow_comp.details" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "in 3 mM NaAzide" ; The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/MES buffer, pH 7.5, 3 mM NaAzide ; ; in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured. ; # save_ # save__exptl_crystal_grow_comp.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; # _item.name "_exptl_crystal_grow_comp.crystal_id" _item.mandatory_code yes # save_ # save__exptl_crystal_grow_comp.id _item_description.description ; The value of _exptl_crystal_grow_comp.id must uniquely identify each item in the EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_exptl_crystal_grow_comp.id" _item.category_id exptl_crystal_grow_comp _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case 1 A "protein in buffer" # save_ # save__exptl_crystal_grow_comp.name _item_description.description " A common name for the component of the solution." # _item.name "_exptl_crystal_grow_comp.name" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "protein in buffer" "acetic acid" # save_ # save__exptl_crystal_grow_comp.sol_id _item_description.description ; An identifier for the solution to which the given solution component belongs. ; # _item.name "_exptl_crystal_grow_comp.sol_id" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 1 "well solution" "solution A" # save_ # save__exptl_crystal_grow_comp.volume _item_description.description " The volume of the solution component." # _item.name "_exptl_crystal_grow_comp.volume" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "200 \ml" "0.1 ml" # save_ # save_geom _category.description ; Data items in the GEOM and related (GEOM_ANGLE, GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) categories record details about the molecular geometry as calculated from the contents of the ATOM, CELL and SYMMETRY data. Geometry data are therefore redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they provide a check on the correctness of both sets of data and enable the most important geometric data to be identified for publication by setting the appropriate publication flag. ; _category.id geom _category.mandatory_code no # _category_key.name "_geom.entry_id" # loop_ _category_group.id inclusive_group geom_group # save_ # save__geom.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_geom.entry_id" _item.mandatory_code yes # save_ # save__geom.details _item_description.description ; A description of geometry not covered by the existing data names in the GEOM categories, such as least-squares planes. ; # _item.name "_geom.details" _item.category_id geom _item.mandatory_code no # _item_aliases.alias_name "_geom_special_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save_geom_angle _category.description ; Data items in the GEOM_ANGLE category record details about the bond angles as calculated from the contents of the ATOM, CELL and SYMMETRY data. ; _category.id geom_angle _category.mandatory_code no # loop_ _category_key.name "_geom_angle.atom_site_id_1" "_geom_angle.atom_site_id_2" "_geom_angle.atom_site_id_3" "_geom_angle.site_symmetry_1" "_geom_angle.site_symmetry_2" "_geom_angle.site_symmetry_3" # loop_ _category_group.id inclusive_group geom_group # _category_examples.detail ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; _category_examples.case ; loop_ _geom_angle.atom_site_id_1 _geom_angle.atom_site_id_2 _geom_angle.atom_site_id_3 _geom_angle.value _geom_angle.value_esd _geom_angle.site_symmetry_1 _geom_angle.site_symmetry_2 _geom_angle.site_symmetry_3 _geom_angle.publ_flag C2 O1 C5 111.6 0.2 1_555 1_555 1_555 yes O1 C2 C3 110.9 0.2 1_555 1_555 1_555 yes O1 C2 O21 122.2 0.3 1_555 1_555 1_555 yes C3 C2 O21 127.0 0.3 1_555 1_555 1_555 yes C2 C3 N4 101.3 0.2 1_555 1_555 1_555 yes C2 C3 C31 111.3 0.2 1_555 1_555 1_555 yes C2 C3 H3 107 1 1_555 1_555 1_555 no N4 C3 C31 116.7 0.2 1_555 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; # save_ # save__geom_angle.atom_site_id_1 _item_description.description ; The identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_id_1" _item.mandatory_code yes # _item_aliases.alias_name "_geom_angle_atom_site_label_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_angle.atom_site_id_2" "_geom_angle.atom_site_id_3" # save_ # save__geom_angle.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_alt_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_atom_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_comp_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_seq_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_asym_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_id_2 _item_description.description ; The identifier of the second of the three atom sites that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_id_2" _item.mandatory_code yes # _item_aliases.alias_name "_geom_angle_atom_site_label_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_angle.atom_site_id_1" "_geom_angle.atom_site_id_3" # save_ # save__geom_angle.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_alt_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_atom_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_comp_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_seq_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_asym_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_id_3 _item_description.description ; The identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_id_3" _item.mandatory_code yes # _item_aliases.alias_name "_geom_angle_atom_site_label_3" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_angle.atom_site_id_1" "_geom_angle.atom_site_id_2" # save_ # save__geom_angle.atom_site_label_alt_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_alt_id_3" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_atom_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_atom_id_3" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_comp_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_comp_id_3" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_seq_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_seq_id_3" _item.mandatory_code no # save_ # save__geom_angle.atom_site_label_asym_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_label_asym_id_3" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_asym_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_atom_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_comp_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_seq_id_1" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_atom_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_asym_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_comp_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_seq_id_2" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_atom_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_atom_id_3" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_asym_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_asym_id_3" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_comp_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_comp_id_3" _item.mandatory_code no # save_ # save__geom_angle.atom_site_auth_seq_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_angle.atom_site_auth_seq_id_3" _item.mandatory_code no # save_ # save__geom_angle.publ_flag _item_description.description ; This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles. ; # _item.name "_geom_angle.publ_flag" _item.category_id geom_angle _item.mandatory_code no # _item_aliases.alias_name "_geom_angle_publ_flag" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "do not include angle in special list" n 'abbreviation for "no"' yes "do include angle in special list" y 'abbreviation for "yes"' # save_ # save__geom_angle.site_symmetry_1 _item_description.description ; The symmetry code of the first of the three atom sites that define the angle. ; # _item.name "_geom_angle.site_symmetry_1" _item.category_id geom_angle _item.mandatory_code yes # _item_aliases.alias_name "_geom_angle_site_symmetry_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_angle.site_symmetry_2 _item_description.description ; The symmetry code of the second of the three atom sites that define the angle. ; # _item.name "_geom_angle.site_symmetry_2" _item.category_id geom_angle _item.mandatory_code yes # _item_aliases.alias_name "_geom_angle_site_symmetry_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_angle.site_symmetry_3 _item_description.description ; The symmetry code of the third of the three atom sites that define the angle. ; # _item.name "_geom_angle.site_symmetry_3" _item.category_id geom_angle _item.mandatory_code yes # _item_aliases.alias_name "_geom_angle_site_symmetry_3" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_angle.value _item_description.description ; Angle in degrees defined by the three sites _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and _geom_angle.atom_site_id_3. ; # _item.name "_geom_angle.value" _item.category_id geom_angle _item.mandatory_code no # _item_aliases.alias_name "_geom_angle" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_geom_angle.value_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__geom_angle.value_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _geom_angle.value. ; # _item.name "_geom_angle.value_esd" _item.category_id geom_angle _item.mandatory_code no # _item_related.related_name "_geom_angle.value" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # save_ # save_geom_bond _category.description ; Data items in the GEOM_BOND category record details about the bond lengths as calculated from the contents of the ATOM, CELL and SYMMETRY data. ; _category.id geom_bond _category.mandatory_code no # loop_ _category_key.name "_geom_bond.atom_site_id_1" "_geom_bond.atom_site_id_2" "_geom_bond.site_symmetry_1" "_geom_bond.site_symmetry_2" # loop_ _category_group.id inclusive_group geom_group # _category_examples.detail ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; _category_examples.case ; loop_ _geom_bond.atom_site_id_1 _geom_bond.atom_site_id_2 _geom_bond.dist _geom_bond.dist_esd _geom_bond.site_symmetry_1 _geom_bond.site_symmetry_2 _geom_bond.publ_flag O1 C2 1.342 0.004 1_555 1_555 yes O1 C5 1.439 0.003 1_555 1_555 yes C2 C3 1.512 0.004 1_555 1_555 yes C2 O21 1.199 0.004 1_555 1_555 yes C3 N4 1.465 0.003 1_555 1_555 yes C3 C31 1.537 0.004 1_555 1_555 yes C3 H3 1.00 0.03 1_555 1_555 no N4 C5 1.472 0.003 1_555 1_555 yes # - - - - data truncated for brevity - - - - ; # save_ # save__geom_bond.atom_site_id_1 _item_description.description ; The identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_id_1" _item.mandatory_code yes # _item_aliases.alias_name "_geom_bond_atom_site_label_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_geom_bond.atom_site_id_2" # save_ # save__geom_bond.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_alt_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_atom_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_comp_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_seq_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_asym_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_id_2 _item_description.description ; The identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_id_2" _item.mandatory_code yes # _item_aliases.alias_name "_geom_bond_atom_site_label_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_geom_bond.atom_site_id_1" # save_ # save__geom_bond.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_alt_id_2" _item.mandatory_code no # save_ # save__geom_bond.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_atom_id_2" _item.mandatory_code no # save_ # save__geom_bond.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_comp_id_2" _item.mandatory_code no # save_ # save__geom_bond.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_seq_id_2" _item.mandatory_code no # save_ # save__geom_bond.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_label_asym_id_2" _item.mandatory_code no # save_ # save__geom_bond.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_auth_atom_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_auth_asym_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_auth_comp_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_auth_seq_id_1" _item.mandatory_code no # save_ # save__geom_bond.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_auth_atom_id_2" _item.mandatory_code no # save_ # save__geom_bond.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_auth_asym_id_2" _item.mandatory_code no # save_ # save__geom_bond.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_auth_comp_id_2" _item.mandatory_code no # save_ # save__geom_bond.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_bond.atom_site_auth_seq_id_2" _item.mandatory_code no # save_ # save__geom_bond.dist _item_description.description " The intramolecular bond distance in angstroms." # _item.name "_geom_bond.dist" _item.category_id geom_bond _item.mandatory_code no # _item_aliases.alias_name "_geom_bond_distance" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_geom_bond.dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__geom_bond.dist_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _geom_bond.dist. ; # _item.name "_geom_bond.dist_esd" _item.category_id geom_bond _item.mandatory_code no # _item_related.related_name "_geom_bond.dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save__geom_bond.publ_flag _item_description.description ; This code signals whether the bond distance is referred to in a publication or should be placed in a list of significant bond distances. ; # _item.name "_geom_bond.publ_flag" _item.category_id geom_bond _item.mandatory_code no # _item_aliases.alias_name "_geom_bond_publ_flag" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "do not include bond in special list" n 'abbreviation for "no"' yes "do include bond in special list" y 'abbreviation for "yes"' # save_ # save__geom_bond.site_symmetry_1 _item_description.description ; The symmetry code of the first of the two atom sites that define the bond. ; # _item.name "_geom_bond.site_symmetry_1" _item.category_id geom_bond _item.mandatory_code yes # _item_aliases.alias_name "_geom_bond_site_symmetry_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_bond.site_symmetry_2 _item_description.description ; The symmetry code of the second of the two atom sites that define the bond. ; # _item.name "_geom_bond.site_symmetry_2" _item.category_id geom_bond _item.mandatory_code yes # _item_aliases.alias_name "_geom_bond_site_symmetry_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save_geom_contact _category.description ; Data items in the GEOM_CONTACT category record details about interatomic contacts as calculated from the contents of the ATOM, CELL and SYMMETRY data. ; _category.id geom_contact _category.mandatory_code no # loop_ _category_key.name "_geom_contact.atom_site_id_1" "_geom_contact.atom_site_id_2" "_geom_contact.site_symmetry_1" "_geom_contact.site_symmetry_2" # loop_ _category_group.id inclusive_group geom_group # _category_examples.detail ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. ; _category_examples.case ; loop_ _geom_contact.atom_site_id_1 _geom_contact.atom_site_id_2 _geom_contact.dist _geom_contact.dist_esd _geom_contact.site_symmetry_1 _geom_contact.site_symmetry_2 _geom_contact.publ_flag O(1) O(2) 2.735 0.003 1_555 1_555 yes H(O1) O(2) 1.82 . 1_555 1_555 no ; # save_ # save__geom_contact.atom_site_id_1 _item_description.description ; The identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_id_1" _item.mandatory_code yes # _item_aliases.alias_name "_geom_contact_atom_site_label_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_geom_contact.atom_site_id_2" # save_ # save__geom_contact.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_alt_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_atom_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_comp_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_seq_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_asym_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_id_2 _item_description.description ; The identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_id_2" _item.mandatory_code yes # _item_aliases.alias_name "_geom_contact_atom_site_label_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_dependent.dependent_name "_geom_contact.atom_site_id_1" # save_ # save__geom_contact.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_alt_id_2" _item.mandatory_code no # save_ # save__geom_contact.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_atom_id_2" _item.mandatory_code no # save_ # save__geom_contact.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_comp_id_2" _item.mandatory_code no # save_ # save__geom_contact.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_seq_id_2" _item.mandatory_code no # save_ # save__geom_contact.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_label_asym_id_2" _item.mandatory_code no # save_ # save__geom_contact.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_auth_atom_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_auth_asym_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_auth_comp_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_auth_seq_id_1" _item.mandatory_code no # save_ # save__geom_contact.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_auth_atom_id_2" _item.mandatory_code no # save_ # save__geom_contact.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_auth_asym_id_2" _item.mandatory_code no # save_ # save__geom_contact.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_auth_comp_id_2" _item.mandatory_code no # save_ # save__geom_contact.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_contact.atom_site_auth_seq_id_2" _item.mandatory_code no # save_ # save__geom_contact.dist _item_description.description " The interatomic contact distance in angstroms." # _item.name "_geom_contact.dist" _item.category_id geom_contact _item.mandatory_code no # _item_aliases.alias_name "_geom_contact_distance" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_geom_contact.dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__geom_contact.dist_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _geom_contact.dist. ; # _item.name "_geom_contact.dist_esd" _item.category_id geom_contact _item.mandatory_code no # _item_related.related_name "_geom_contact.dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save__geom_contact.publ_flag _item_description.description ; This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances. ; # _item.name "_geom_contact.publ_flag" _item.category_id geom_contact _item.mandatory_code no # _item_aliases.alias_name "_geom_contact_publ_flag" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "do not include distance in special list" n 'abbreviation for "no"' yes "do include distance in special list" y 'abbreviation for "yes"' # save_ # save__geom_contact.site_symmetry_1 _item_description.description ; The symmetry code of the first of the two atom sites that define the contact. ; # _item.name "_geom_contact.site_symmetry_1" _item.category_id geom_contact _item.mandatory_code yes # _item_aliases.alias_name "_geom_contact_site_symmetry_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_contact.site_symmetry_2 _item_description.description ; The symmetry code of the second of the two atom sites that define the contact. ; # _item.name "_geom_contact.site_symmetry_2" _item.category_id geom_contact _item.mandatory_code yes # _item_aliases.alias_name "_geom_contact_site_symmetry_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save_geom_hbond _category.description ; Data items in the GEOM_HBOND category record details about hydrogen bonds as calculated from the contents of the ATOM, CELL and SYMMETRY data. ; _category.id geom_hbond _category.mandatory_code no # loop_ _category_key.name "_geom_hbond.atom_site_id_A" "_geom_hbond.atom_site_id_D" "_geom_hbond.atom_site_id_H" "_geom_hbond.site_symmetry_A" "_geom_hbond.site_symmetry_D" "_geom_hbond.site_symmetry_H" # loop_ _category_group.id inclusive_group geom_group # _category_examples.detail ; Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer, Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779]. ; _category_examples.case ; loop_ _geom_hbond.atom_site_id_D _geom_hbond.atom_site_id_H _geom_hbond.atom_site_id_A _geom_hbond.dist_DH _geom_hbond.dist_HA _geom_hbond.dist_DA _geom_hbond.angle_DHA _geom_hbond.publ_flag N6 HN6 OW 0.888 1.921 2.801 169.6 yes OW HO2 O7 0.917 1.923 2.793 153.5 yes OW HO1 N10 0.894 1.886 2.842 179.7 yes ; # save_ # save__geom_hbond.angle_DHA _item_description.description ; The angle in degrees defined by the donor-, hydrogen- and acceptor-atom sites in a hydrogen bond. ; # _item.name "_geom_hbond.angle_DHA" _item.category_id geom_hbond _item.mandatory_code no # _item_aliases.alias_name "_geom_hbond_angle_DHA" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_geom_hbond.angle_DHA_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__geom_hbond.angle_DHA_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _geom_hbond.angle_DHA. ; # _item.name "_geom_hbond.angle_DHA_esd" _item.category_id geom_hbond _item.mandatory_code no # _item_related.related_name "_geom_hbond.angle_DHA" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save__geom_hbond.atom_site_id_A _item_description.description ; The identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_id_A" _item.mandatory_code yes # _item_aliases.alias_name "_geom_hbond_atom_site_label_A" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_hbond.atom_site_id_D" "_geom_hbond.atom_site_id_H" # save_ # save__geom_hbond.atom_site_label_alt_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_alt_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_asym_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_asym_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_atom_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_atom_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_comp_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_comp_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_seq_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_seq_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_id_D _item_description.description ; The identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_id_D" _item.mandatory_code yes # _item_aliases.alias_name "_geom_hbond_atom_site_label_D" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_hbond.atom_site_id_A" "_geom_hbond.atom_site_id_H" # save_ # save__geom_hbond.atom_site_label_alt_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_alt_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_asym_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_asym_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_atom_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_atom_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_comp_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_comp_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_seq_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_seq_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_id_H _item_description.description ; The identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_id_H" _item.mandatory_code yes # _item_aliases.alias_name "_geom_hbond_atom_site_label_H" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_hbond.atom_site_id_A" "_geom_hbond.atom_site_id_D" # save_ # save__geom_hbond.atom_site_label_alt_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_alt_id_H" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_asym_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_asym_id_H" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_atom_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_atom_id_H" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_comp_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_comp_id_H" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_label_seq_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_label_seq_id_H" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_asym_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_asym_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_atom_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_atom_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_comp_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_comp_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_seq_id_A _item_description.description ; An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_seq_id_A" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_asym_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_asym_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_atom_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_atom_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_comp_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_comp_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_seq_id_D _item_description.description ; An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_seq_id_D" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_asym_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_asym_id_H" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_atom_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_atom_id_H" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_comp_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_comp_id_H" _item.mandatory_code no # save_ # save__geom_hbond.atom_site_auth_seq_id_H _item_description.description ; An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_hbond.atom_site_auth_seq_id_H" _item.mandatory_code no # save_ # save__geom_hbond.dist_DA _item_description.description ; The distance in angstroms between the donor- and acceptor-atom sites in a hydrogen bond. ; # _item.name "_geom_hbond.dist_DA" _item.category_id geom_hbond _item.mandatory_code no # _item_aliases.alias_name "_geom_hbond_distance_DA" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_geom_hbond.dist_DA_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__geom_hbond.dist_DA_esd _item_description.description ; The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_DA. ; # _item.name "_geom_hbond.dist_DA_esd" _item.category_id geom_hbond _item.mandatory_code no # _item_related.related_name "_geom_hbond.dist_DH" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save__geom_hbond.dist_DH _item_description.description ; The distance in angstroms between the donor- and hydrogen-atom sites in a hydrogen bond. ; # _item.name "_geom_hbond.dist_DH" _item.category_id geom_hbond _item.mandatory_code no # _item_aliases.alias_name "_geom_hbond_distance_DH" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_geom_hbond.dist_DH_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__geom_hbond.dist_DH_esd _item_description.description ; The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_DH. ; # _item.name "_geom_hbond.dist_DH_esd" _item.category_id geom_hbond _item.mandatory_code no # _item_related.related_name "_geom_hbond.dist_DH" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save__geom_hbond.dist_HA _item_description.description ; The distance in angstroms between the hydrogen- and acceptor- atom sites in a hydrogen bond. ; # _item.name "_geom_hbond.dist_HA" _item.category_id geom_hbond _item.mandatory_code no # _item_aliases.alias_name "_geom_hbond_distance_HA" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_geom_hbond.dist_HA_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__geom_hbond.dist_HA_esd _item_description.description ; The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_HA. ; # _item.name "_geom_hbond.dist_HA_esd" _item.category_id geom_hbond _item.mandatory_code no # _item_related.related_name "_geom_hbond.dist_HA" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save__geom_hbond.publ_flag _item_description.description ; This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry. ; # _item.name "_geom_hbond.publ_flag" _item.category_id geom_hbond _item.mandatory_code no # _item_aliases.alias_name "_geom_hbond_publ_flag" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "do not include bond in special list" n 'abbreviation for "no"' yes "do include bond in special list" y 'abbreviation for "yes"' # save_ # save__geom_hbond.site_symmetry_A _item_description.description ; The symmetry code of the acceptor-atom site that defines the hydrogen bond. ; # _item.name "_geom_hbond.site_symmetry_A" _item.category_id geom_hbond _item.mandatory_code yes # _item_aliases.alias_name "_geom_hbond_site_symmetry_A" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_hbond.site_symmetry_D _item_description.description ; The symmetry code of the donor-atom site that defines the hydrogen bond. ; # _item.name "_geom_hbond.site_symmetry_D" _item.category_id geom_hbond _item.mandatory_code yes # _item_aliases.alias_name "_geom_hbond_site_symmetry_D" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_hbond.site_symmetry_H _item_description.description ; The symmetry code of the hydrogen-atom site that defines the hydrogen bond. ; # _item.name "_geom_hbond.site_symmetry_H" _item.category_id geom_hbond _item.mandatory_code yes # _item_aliases.alias_name "_geom_hbond_site_symmetry_H" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save_geom_torsion _category.description ; Data items in the GEOM_TORSION category record details about torsion angles as calculated from the contents of the ATOM, CELL and SYMMETRY data. The vector direction _geom_torsion.atom_site_id_2 to _geom_torsion.atom_site_id_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523. ; _category.id geom_torsion _category.mandatory_code no # loop_ _category_key.name "_geom_torsion.atom_site_id_1" "_geom_torsion.atom_site_id_2" "_geom_torsion.atom_site_id_3" "_geom_torsion.atom_site_id_4" "_geom_torsion.site_symmetry_1" "_geom_torsion.site_symmetry_2" "_geom_torsion.site_symmetry_3" "_geom_torsion.site_symmetry_4" # loop_ _category_group.id inclusive_group geom_group # _category_examples.detail ; Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. ; _category_examples.case ; loop_ _geom_torsion.atom_site_id_1 _geom_torsion.atom_site_id_2 _geom_torsion.atom_site_id_3 _geom_torsion.atom_site_id_4 _geom_torsion.value _geom_torsion.site_symmetry_1 _geom_torsion.site_symmetry_2 _geom_torsion.site_symmetry_3 _geom_torsion.site_symmetry_4 _geom_torsion.publ_flag C(9) O(2) C(7) C(2) 71.8 1_555 1_555 1_555 1_555 yes C(7) O(2) C(9) C(10) -168.0 1_555 1_555 1_555 2_666 yes C(10) O(3) C(8) C(6) -167.7 1_555 1_555 1_555 1_555 yes C(8) O(3) C(10) C(9) -69.7 1_555 1_555 1_555 2_666 yes O(1) C(1) C(2) C(3) -179.5 1_555 1_555 1_555 1_555 no O(1) C(1) C(2) C(7) -0.6 1_555 1_555 1_555 1_555 no ; # save_ # save__geom_torsion.atom_site_id_1 _item_description.description ; The identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_id_1" _item.mandatory_code yes # _item_aliases.alias_name "_geom_torsion_atom_site_label_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_torsion.atom_site_id_2" "_geom_torsion.atom_site_id_3" "_geom_torsion.atom_site_id_4" # save_ # save__geom_torsion.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_alt_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_atom_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_comp_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_seq_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_asym_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_id_2 _item_description.description ; The identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_id_2" _item.mandatory_code yes # _item_aliases.alias_name "_geom_torsion_atom_site_label_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_torsion.atom_site_id_1" "_geom_torsion.atom_site_id_3" "_geom_torsion.atom_site_id_4" # save_ # save__geom_torsion.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_alt_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_atom_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_comp_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_seq_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_asym_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_id_3 _item_description.description ; The identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_id_3" _item.mandatory_code yes # _item_aliases.alias_name "_geom_torsion_atom_site_label_3" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_torsion.atom_site_id_1" "_geom_torsion.atom_site_id_2" "_geom_torsion.atom_site_id_4" # save_ # save__geom_torsion.atom_site_label_alt_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_alt_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_atom_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_atom_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_comp_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_comp_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_seq_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_seq_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_asym_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_asym_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_id_4 _item_description.description ; The identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_id_4" _item.mandatory_code yes # _item_aliases.alias_name "_geom_torsion_atom_site_label_4" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_geom_torsion.atom_site_id_1" "_geom_torsion.atom_site_id_2" "_geom_torsion.atom_site_id_3" # save_ # save__geom_torsion.atom_site_label_alt_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_alt_id_4" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_atom_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_atom_id_4" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_comp_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_comp_id_4" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_seq_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_seq_id_4" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_label_asym_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_label_asym_id_4" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_atom_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_asym_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_comp_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_seq_id_1" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_atom_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_asym_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_comp_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_seq_id_2" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_atom_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_atom_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_asym_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_asym_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_comp_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_comp_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_seq_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_seq_id_3" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_atom_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_atom_id_4" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_asym_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_asym_id_4" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_comp_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_comp_id_4" _item.mandatory_code no # save_ # save__geom_torsion.atom_site_auth_seq_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_geom_torsion.atom_site_auth_seq_id_4" _item.mandatory_code no # save_ # save__geom_torsion.publ_flag _item_description.description ; This code signals whether the torsion angle is referred to in a publication or should be placed in a table of significant torsion angles. ; # _item.name "_geom_torsion.publ_flag" _item.category_id geom_torsion _item.mandatory_code no # _item_aliases.alias_name "_geom_torsion_publ_flag" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "do not include angle in special list" n 'abbreviation for "no"' yes "do include angle in special list" y 'abbreviation for "yes"' # save_ # save__geom_torsion.site_symmetry_1 _item_description.description ; The symmetry code of the first of the four atom sites that define the torsion angle. ; # _item.name "_geom_torsion.site_symmetry_1" _item.category_id geom_torsion _item.mandatory_code yes # _item_aliases.alias_name "_geom_torsion_site_symmetry_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_torsion.site_symmetry_2 _item_description.description ; The symmetry code of the second of the four atom sites that define the torsion angle. ; # _item.name "_geom_torsion.site_symmetry_2" _item.category_id geom_torsion _item.mandatory_code yes # _item_aliases.alias_name "_geom_torsion_site_symmetry_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_torsion.site_symmetry_3 _item_description.description ; The symmetry code of the third of the four atom sites that define the torsion angle. ; # _item.name "_geom_torsion.site_symmetry_3" _item.category_id geom_torsion _item.mandatory_code yes # _item_aliases.alias_name "_geom_torsion_site_symmetry_3" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_torsion.site_symmetry_4 _item_description.description ; The symmetry code of the fourth of the four atom sites that define the torsion angle. ; # _item.name "_geom_torsion.site_symmetry_4" _item.category_id geom_torsion _item.mandatory_code yes # _item_aliases.alias_name "_geom_torsion_site_symmetry_4" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__geom_torsion.value _item_description.description " The value of the torsion angle in degrees." # _item.name "_geom_torsion.value" _item.category_id geom_torsion _item.mandatory_code no # _item_aliases.alias_name "_geom_torsion" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_geom_torsion.value_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__geom_torsion.value_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _geom_torsion.value. ; # _item.name "_geom_torsion.value_esd" _item.category_id geom_torsion _item.mandatory_code no # _item_related.related_name "_geom_torsion.value" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # save_ # save_journal _category.description ; Data items in the JOURNAL category record details about the book-keeping by the journal staff when processing a data block submitted for publication. The creator of a data block will not normally specify these data. The data names are not defined in the dictionary because they are for journal use only. ; _category.id journal _category.mandatory_code no # _category_key.name "_journal.entry_id" # loop_ _category_group.id inclusive_group iucr_group # _category_examples.detail ; Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277]. ; _category_examples.case ; _journal.entry_id 'TOZ' _journal.date_recd_electronic 1991-04-15 _journal.date_from_coeditor 1991-04-18 _journal.date_accepted 1991-04-18 _journal.date_printers_first 1991-08-07 _journal.date_proofs_out 1991-08-07 _journal.coeditor_code HL0007 _journal.techeditor_code C910963 _journal.coden_ASTM ACSCEE _journal.name_full 'Acta Crystallographica Section C' _journal.year 1991 _journal.volume 47 _journal.issue NOV91 _journal.page_first 2276 _journal.page_last 2277 ; # save_ # save__journal.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_journal.entry_id" _item.mandatory_code yes # save_ # save__journal.coden_ASTM _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coden_ASTM" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coden_ASTM" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.coden_Cambridge _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coden_Cambridge" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coden_Cambridge" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.coeditor_address _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coeditor_address" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coeditor_address" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__journal.coeditor_code _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coeditor_code" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coeditor_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.coeditor_email _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coeditor_email" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coeditor_email" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.coeditor_fax _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coeditor_fax" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coeditor_fax" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.coeditor_name _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coeditor_name" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coeditor_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.coeditor_notes _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coeditor_notes" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coeditor_notes" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__journal.coeditor_phone _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.coeditor_phone" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_coeditor_phone" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.data_validation_number _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.data_validation_number" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_data_validation_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # save_ # save__journal.date_accepted _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_accepted" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_accepted" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_from_coeditor _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_from_coeditor" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_from_coeditor" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_to_coeditor _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_to_coeditor" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_to_coeditor" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_printers_final _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_printers_final" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_printers_final" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_printers_first _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_printers_first" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_printers_first" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_proofs_in _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_proofs_in" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_proofs_in" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_proofs_out _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_proofs_out" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_proofs_out" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_recd_copyright _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_recd_copyright" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_recd_copyright" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_recd_electronic _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_recd_electronic" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_recd_electronic" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.date_recd_hard_copy _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.date_recd_hard_copy" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_date_recd_hard_copy" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code yyyy-mm-dd # save_ # save__journal.issue _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.issue" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_issue" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.language _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.language" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_language" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.name_full _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.name_full" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_name_full" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.page_first _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.page_first" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_page_first" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.page_last _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.page_last" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_page_last" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.paper_category _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.paper_category" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_paper_category" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.suppl_publ_number _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.suppl_publ_number" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_suppl_publ_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.suppl_publ_pages _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.suppl_publ_pages" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_suppl_publ_pages" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.techeditor_address _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.techeditor_address" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_techeditor_address" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__journal.techeditor_code _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.techeditor_code" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_techeditor_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.techeditor_email _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.techeditor_email" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_techeditor_email" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.techeditor_fax _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.techeditor_fax" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_techeditor_fax" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.techeditor_name _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.techeditor_name" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_techeditor_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.techeditor_notes _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.techeditor_notes" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_techeditor_notes" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__journal.techeditor_phone _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.techeditor_phone" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_techeditor_phone" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.volume _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.volume" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_volume" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal.year _item_description.description " Journal data items are defined by the journal staff." # _item.name "_journal.year" _item.category_id journal _item.mandatory_code no # _item_aliases.alias_name "_journal_year" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save_journal_index _category.description ; Data items in the JOURNAL_INDEX category are used to list terms used to generate the journal indexes. The creator of a data block will not normally specify these data items. ; _category.id journal_index _category.mandatory_code no # loop_ _category_key.name "_journal_index.type" "_journal_index.term" # loop_ _category_group.id inclusive_group iucr_group # _category_examples.detail ; Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell [Acta Cryst. (1994), C50, 2067-2069]. ; _category_examples.case ; loop_ _journal_index.type _journal_index.term _journal_index.subterm O C16H19NO4 . S alkaloids (-)-norcocaine S (-)-norcocaine . S ; [2R,3S-(2\b,3\b)]-methyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate ; . ; # save_ # save__journal_index.subterm _item_description.description " Journal index data items are defined by the journal staff." # _item.name "_journal_index.subterm" _item.category_id journal_index _item.mandatory_code no # _item_aliases.alias_name "_journal_index_subterm" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal_index.term _item_description.description " Journal index data items are defined by the journal staff." # _item.name "_journal_index.term" _item.category_id journal_index _item.mandatory_code yes # _item_aliases.alias_name "_journal_index_term" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__journal_index.type _item_description.description " Journal index data items are defined by the journal staff." # _item.name "_journal_index.type" _item.category_id journal_index _item.mandatory_code yes # _item_aliases.alias_name "_journal_index_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save_phasing _category.description ; Data items in the PHASING category record details about the phasing of the structure, listing the various methods used in the phasing process. Details about the application of each method are listed in the appropriate subcategories. ; _category.id phasing _category.mandatory_code no # _category_key.name "_phasing.method" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - hypothetical example. ; _category_examples.case ; loop_ _phasing.method 'mir' 'averaging' ; # save_ # save__phasing.method _item_description.description ; A listing of the method or methods used to phase this structure. ; # _item.name "_phasing.method" _item.category_id phasing _item.mandatory_code yes # _item_type.code ucode # loop_ _item_examples.case _item_examples.detail abinitio " phasing by ab initio methods" averaging ; phase improvement by averaging over multiple images of the structure ; dm " phasing by direct methods" isas ; phasing by iterative single-wavelength anomalous scattering ; isir ; phasing by iterative single-wavelength isomorphous replacement ; isomorphous ; phasing beginning with phases calculated from an isomorphous structure ; mad ; phasing by multiple-wavelength anomalous dispersion ; mir " phasing by multiple isomorphous replacement" miras ; phasing by multiple isomorphous replacement with anomalous scattering ; mr " phasing by molecular replacement" sir " phasing by single isomorphous replacement" siras ; phasing by single isomorphous replacement with anomalous scattering ; # save_ # save_phasing_averaging _category.description ; Data items in the PHASING_AVERAGING category record details about the phasing of the structure where methods involving averaging of multiple observations of the molecule in the asymmetric unit are involved. ; _category.id phasing_averaging _category.mandatory_code no # _category_key.name "_phasing_averaging.entry_id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - hypothetical example. ; _category_examples.case ; _phasing_averaging.entry_id 'EXAMHYPO' _phasing_averaging.method ; Iterative threefold averaging alternating with phase extensions by 0.5 reciprocal lattice units per cycle. ; _phasing_averaging.details ; The position of the threefold axis was redetermined every five cycles. ; ; # save_ # save__phasing_averaging.details _item_description.description " A description of special aspects of the averaging process." # _item.name "_phasing_averaging.details" _item.category_id phasing_averaging _item.mandatory_code no # _item_type.code text # save_ # save__phasing_averaging.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_phasing_averaging.entry_id" _item.mandatory_code yes # save_ # save__phasing_averaging.method _item_description.description ; A description of the phase-averaging phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the phase-averaging program. ; # _item.name "_phasing_averaging.method" _item.category_id phasing_averaging _item.mandatory_code no # _item_type.code text # save_ # save_phasing_isomorphous _category.description ; Data items in the PHASING_ISOMORPHOUS category record details about the phasing of the structure where a model isomorphous to the structure being phased was used to generate the initial phases. ; _category.id phasing_isomorphous _category.mandatory_code no # _category_key.name "_phasing_isomorphous.entry_id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on PDB entry 4PHV and laboratory records for the structure corresponding to PDB entry 4PHV. ; _category_examples.case ; _phasing_isomorphous.entry_id '1ABC' _phasing_isomorphous.parent 'PDB entry 5HVP' _phasing_isomorphous.details ; The inhibitor and all solvent atoms were removed from the parent structure before beginning refinement. All static disorder present in the parent structure was also removed. ; ; # save_ # save__phasing_isomorphous.details _item_description.description " A description of special aspects of the isomorphous phasing." # _item.name "_phasing_isomorphous.details" _item.category_id phasing_isomorphous _item.mandatory_code no # _item_type.code text # _item_examples.case ; Residues 13-18 were eliminated from the starting model as it was anticipated that binding of the inhibitor would cause a structural rearrangement in this part of the structure. ; # save_ # save__phasing_isomorphous.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_phasing_isomorphous.entry_id" _item.mandatory_code yes # save_ # save__phasing_isomorphous.method _item_description.description ; A description of the isomorphous-phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the isomorphous phasing program. ; # _item.name "_phasing_isomorphous.method" _item.category_id phasing_isomorphous _item.mandatory_code no # _item_type.code text # _item_examples.case ; Iterative threefold averaging alternating with phase extension by 0.5 reciprocal lattice units per cycle. ; # save_ # save__phasing_isomorphous.parent _item_description.description ; Reference to the structure used to generate starting phases if the structure referenced in this data block was phased by virtue of being isomorphous to a known structure (e.g. a mutant that crystallizes in the same space group as the wild-type protein.) ; # _item.name "_phasing_isomorphous.parent" _item.category_id phasing_isomorphous _item.mandatory_code no # _item_type.code text # save_ # save_phasing_MAD _category.description ; Data items in the PHASING_MAD category record details about the phasing of the structure where methods involving multiple-wavelength anomalous-dispersion techniques are involved. ; _category.id phasing_MAD _category.mandatory_code no # _category_key.name "_phasing_MAD.entry_id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. ; _category_examples.case ; _phasing_MAD.entry_id 'NCAD' ; # save_ # save__phasing_MAD.details _item_description.description " A description of special aspects of the MAD phasing." # _item.name "_phasing_MAD.details" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code text # save_ # save__phasing_MAD.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_phasing_MAD.entry_id" _item.mandatory_code yes # save_ # save__phasing_MAD.method _item_description.description ; A description of the MAD phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MAD phasing program. ; # _item.name "_phasing_MAD.method" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code text # save_ # save_phasing_MAD_clust _category.description ; Data items in the PHASING_MAD_CLUST category record details about a cluster of experiments that contributed to the generation of a set of phases. ; _category.id phasing_MAD_clust _category.mandatory_code no # loop_ _category_key.name "_phasing_MAD_clust.expt_id" "_phasing_MAD_clust.id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. ; _category_examples.case ; loop_ _phasing_MAD_clust.id _phasing_MAD_clust.expt_id _phasing_MAD_clust.number_set '4 wavelength' 1 4 '5 wavelength' 1 5 '5 wavelength' 2 5 ; # save_ # save__phasing_MAD_clust.expt_id _item_description.description ; This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category. ; # _item.name "_phasing_MAD_clust.expt_id" _item.mandatory_code yes # save_ # save__phasing_MAD_clust.id _item_description.description ; The value of _phasing_MAD_clust.id must, together with _phasing_MAD_clust.expt_id, uniquely identify a record in the PHASING_MAD_CLUST list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_phasing_MAD_clust.id" phasing_MAD_clust yes "_phasing_MAD_set.clust_id" phasing_MAD_set yes "_phasing_MAD_ratio.clust_id" phasing_MAD_ratio yes # loop_ _item_linked.child_name _item_linked.parent_name "_phasing_MAD_set.clust_id" "_phasing_MAD_clust.id" "_phasing_MAD_ratio.clust_id" "_phasing_MAD_clust.id" # _item_type.code line # save_ # save__phasing_MAD_clust.number_set _item_description.description " The number of data sets in this cluster of data sets." # _item.name "_phasing_MAD_clust.number_set" _item.category_id phasing_MAD_clust _item.mandatory_code no # _item_type.code int # save_ # save_phasing_MAD_expt _category.description ; Data items in the PHASING_MAD_EXPT category record details about a MAD phasing experiment, such as the number of experiments that were clustered together to produce a set of phases or the statistics for those phases. ; _category.id phasing_MAD_expt _category.mandatory_code no # _category_key.name "_phasing_MAD_expt.id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. ; _category_examples.case ; loop_ _phasing_MAD_expt.id _phasing_MAD_expt.number_clust _phasing_MAD_expt.R_normal_all _phasing_MAD_expt.R_normal_anom_scat _phasing_MAD_expt.delta_delta_phi _phasing_MAD_expt.delta_phi_sigma _phasing_MAD_expt.mean_fom 1 2 0.063 0.451 58.5 20.3 0.88 2 1 0.051 0.419 36.8 18.2 0.93 ; # save_ # save__phasing_MAD_expt.delta_delta_phi _item_description.description ; The difference between two independent determinations of _phasing_MAD_expt.delta_phi. ; # _item.name "_phasing_MAD_expt.delta_delta_phi" _item.category_id phasing_MAD_expt _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_expt.delta_phi _item_description.description ; The phase difference between F~t~(h), the structure factor due to normal scattering from all atoms, and F~a~(h), the structure factor due to normal scattering from only the anomalous scatterers. ; # _item.name "_phasing_MAD_expt.delta_phi" _item.category_id phasing_MAD_expt _item.mandatory_code no # _item_type.code float # _item_related.related_name "_phasing_MAD_expt.delta_phi_sigma" _item_related.function_code associated_esd # save_ # save__phasing_MAD_expt.delta_phi_sigma _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MAD_expt.delta_phi. ; # _item.name "_phasing_MAD_expt.delta_phi_sigma" _item.category_id phasing_MAD_expt _item.mandatory_code no # _item_related.related_name "_phasing_MAD_expt.delta_phi" _item_related.function_code associated_value # _item_type.code float # save_ # save__phasing_MAD_expt.id _item_description.description ; The value of _phasing_MAD_expt.id must uniquely identify each record in the PHASING_MAD_EXPT list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_phasing_MAD_expt.id" phasing_MAD_expt yes "_phasing_MAD_clust.expt_id" phasing_MAD_clust yes "_phasing_MAD_set.expt_id" phasing_MAD_set yes "_phasing_MAD_ratio.expt_id" phasing_MAD_ratio yes # loop_ _item_linked.child_name _item_linked.parent_name "_phasing_MAD_clust.expt_id" "_phasing_MAD_expt.id" "_phasing_MAD_set.expt_id" "_phasing_MAD_expt.id" "_phasing_MAD_ratio.expt_id" "_phasing_MAD_expt.id" # _item_type.code line # save_ # save__phasing_MAD_expt.mean_fom _item_description.description " The mean figure of merit." # _item.name "_phasing_MAD_expt.mean_fom" _item.category_id phasing_MAD_expt _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_expt.number_clust _item_description.description " The number of clusters of data sets in this phasing experiment." # _item.name "_phasing_MAD_expt.number_clust" _item.category_id phasing_MAD_expt _item.mandatory_code no # _item_type.code int # save_ # save__phasing_MAD_expt.R_normal_all _item_description.description " Definition..." # _item.name "_phasing_MAD_expt.R_normal_all" _item.category_id phasing_MAD_expt _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_expt.R_normal_anom_scat _item_description.description " Definition..." # _item.name "_phasing_MAD_expt.R_normal_anom_scat" _item.category_id phasing_MAD_expt _item.mandatory_code no # _item_type.code float # save_ # save_phasing_MAD_ratio _category.description ; Data items in the PHASING_MAD_RATIO category record the ratios of phasing statistics between pairs of data sets in a MAD phasing experiment, in given shells of resolution. ; _category.id phasing_MAD_ratio _category.mandatory_code no # loop_ _category_key.name "_phasing_MAD_ratio.clust_id" "_phasing_MAD_ratio.expt_id" "_phasing_MAD_ratio.wavelength_1" "_phasing_MAD_ratio.wavelength_2" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. ; _category_examples.case ; loop_ _phasing_MAD_ratio.expt_id _phasing_MAD_ratio.clust_id _phasing_MAD_ratio.wavelength_1 _phasing_MAD_ratio.wavelength_2 _phasing_MAD_ratio.d_res_low _phasing_MAD_ratio.d_res_high _phasing_MAD_ratio.ratio_two_wl _phasing_MAD_ratio.ratio_one_wl _phasing_MAD_ratio.ratio_one_wl_centric 1 '4 wavelength' 1.4013 1.4013 20.00 4.00 . 0.084 0.076 1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067 . . 1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051 . . 1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044 . . 1 '4 wavelength' 1.3857 1.3857 20.00 4.00 . 0.110 0.049 1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049 . . 1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067 . . 1 '4 wavelength' 1.3852 1.3852 20.00 4.00 . 0.149 0.072 1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039 . . 1 '4 wavelength' 1.3847 1.3847 20.00 4.00 . 0.102 0.071 1 '4 wavelength' 1.4013 1.4013 4.00 3.00 . 0.114 0.111 1 '4 wavelength' 1.4013 1.3857 4.00 3.00 0.089 . . 1 '4 wavelength' 1.4013 1.3852 4.00 3.00 0.086 . . 1 '4 wavelength' 1.4013 1.3847 4.00 3.00 0.077 . . 1 '4 wavelength' 1.3857 1.3857 4.00 3.00 . 0.140 0.127 1 '4 wavelength' 1.3857 1.3852 4.00 3.00 0.085 . . 1 '4 wavelength' 1.3857 1.3847 4.00 3.00 0.089 . . 1 '4 wavelength' 1.3852 1.3852 4.00 3.00 . 0.155 0.119 1 '4 wavelength' 1.3852 1.3847 4.00 3.00 0.082 . . 1 '4 wavelength' 1.3847 1.3847 4.00 3.00 . 0.124 0.120 1 '5 wavelength' 1.3857 1.3857 20.00 4.00 . 0.075 0.027 1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041 . . 1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060 . . 1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057 . . 1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072 . . 1 '5 wavelength' 1.3852 1.3852 20.00 4.00 . 0.105 0.032 1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036 . . 1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044 . . 1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065 . . 1 '5 wavelength' 1.3847 1.3847 20.00 4.00 . 0.072 0.031 1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040 . . 1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059 . . 1 '5 wavelength' 1.3784 1.3784 20.00 4.00 . 0.059 0.032 1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059 . . 1 '5 wavelength' 1.2862 1.3847 20.00 4.00 . 0.058 0.028 1 '5 wavelength' 1.3857 1.3857 4.00 3.00 . 0.078 0.075 1 '5 wavelength' 1.3857 1.3852 4.00 3.00 0.059 . . 1 '5 wavelength' 1.3857 1.3847 4.00 3.00 0.067 . . 1 '5 wavelength' 1.3857 1.3784 4.00 3.00 0.084 . . 1 '5 wavelength' 1.3857 1.2862 4.00 3.00 0.073 . . 1 '5 wavelength' 1.3852 1.3852 4.00 3.00 . 0.101 0.088 1 '5 wavelength' 1.3852 1.3847 4.00 3.00 0.066 . . 1 '5 wavelength' 1.3852 1.3784 4.00 3.00 0.082 . . 1 '5 wavelength' 1.3852 1.2862 4.00 3.00 0.085 . . 1 '5 wavelength' 1.3847 1.3847 4.00 3.00 . 0.097 0.074 1 '5 wavelength' 1.3847 1.3784 4.00 3.00 0.081 . . 1 '5 wavelength' 1.3847 1.2862 4.00 3.00 0.085 . . 1 '5 wavelength' 1.3784 1.3784 4.00 3.00 . 0.114 0.089 1 '5 wavelength' 1.3784 1.2862 4.00 3.00 0.103 . . 1 '5 wavelength' 1.2862 1.2862 4.00 3.00 . 0.062 0.060 2 '5 wavelength' 0.7263 0.7263 15.00 3.00 . 0.035 0.026 2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028 . . 2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023 . . 2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025 . . 2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026 . . 2 '5 wavelength' 0.7251 0.7251 15.00 3.00 . 0.060 0.026 2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029 . . 2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031 . . 2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035 . . 2 '5 wavelength' 0.7284 0.7284 15.00 3.00 . 0.075 0.030 2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023 . . 2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027 . . 2 '5 wavelength' 0.7246 0.7246 15.00 3.00 . 0.069 0.026 2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024 . . 2 '5 wavelength' 0.7217 0.7284 15.00 3.00 . 0.060 0.028 2 '5 wavelength' 0.7263 0.7263 3.00 1.90 . 0.060 0.050 2 '5 wavelength' 0.7263 0.7251 3.00 1.90 0.056 . . 2 '5 wavelength' 0.7263 0.7284 3.00 1.90 0.055 . . 2 '5 wavelength' 0.7263 0.7246 3.00 1.90 0.053 . . 2 '5 wavelength' 0.7263 0.7217 3.00 1.90 0.056 . . 2 '5 wavelength' 0.7251 0.7251 3.00 1.90 . 0.089 0.050 2 '5 wavelength' 0.7251 0.7284 3.00 1.90 0.054 . . 2 '5 wavelength' 0.7251 0.7246 3.00 1.90 0.058 . . 2 '5 wavelength' 0.7251 0.7217 3.00 1.90 0.063 . . 2 '5 wavelength' 0.7284 0.7284 3.00 1.90 . 0.104 0.057 2 '5 wavelength' 0.7284 0.7246 3.00 1.90 0.052 . . 2 '5 wavelength' 0.7284 0.7217 3.00 1.90 0.057 . . 2 '5 wavelength' 0.7246 0.7246 3.00 1.90 . 0.098 0.052 2 '5 wavelength' 0.7246 0.7217 3.00 1.90 0.054 . . 2 '5 wavelength' 0.7217 0.7284 3.00 1.90 . 0.089 0.060 ; # save_ # save__phasing_MAD_ratio.d_res_high _item_description.description ; The lowest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the highest resolution. ; # _item.name "_phasing_MAD_ratio.d_res_high" _item.category_id phasing_MAD_ratio _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_ratio.d_res_low _item_description.description ; The highest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the lowest resolution. ; # _item.name "_phasing_MAD_ratio.d_res_low" _item.category_id phasing_MAD_ratio _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_ratio.expt_id _item_description.description ; This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category. ; # _item.name "_phasing_MAD_ratio.expt_id" _item.mandatory_code yes # save_ # save__phasing_MAD_ratio.clust_id _item_description.description ; This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category. ; # _item.name "_phasing_MAD_ratio.clust_id" _item.mandatory_code yes # save_ # save__phasing_MAD_ratio.ratio_one_wl _item_description.description ; The root-mean-square Bijvoet difference at one wavelength for all reflections. ; # _item.name "_phasing_MAD_ratio.ratio_one_wl" _item.category_id phasing_MAD_ratio _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_ratio.ratio_one_wl_centric _item_description.description ; The root-mean-square Bijvoet difference at one wavelength for centric reflections. This would be equal to zero for perfect data and thus serves as an estimate of the noise in the anomalous signals. ; # _item.name "_phasing_MAD_ratio.ratio_one_wl_centric" _item.category_id phasing_MAD_ratio _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_ratio.ratio_two_wl _item_description.description ; The root-mean-square dispersive Bijvoet difference between two wavelengths for all reflections. ; # _item.name "_phasing_MAD_ratio.ratio_two_wl" _item.category_id phasing_MAD_ratio _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_ratio.wavelength_1 _item_description.description ; This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category. ; # _item.name "_phasing_MAD_ratio.wavelength_1" _item.mandatory_code yes # save_ # save__phasing_MAD_ratio.wavelength_2 _item_description.description ; This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category. ; # _item.name "_phasing_MAD_ratio.wavelength_2" _item.mandatory_code yes # save_ # save_phasing_MAD_set _category.description ; Data items in the PHASING_MAD_SET category record details about the individual data sets used in a MAD phasing experiment. ; _category.id phasing_MAD_set _category.mandatory_code no # loop_ _category_key.name "_phasing_MAD_set.expt_id" "_phasing_MAD_set.clust_id" "_phasing_MAD_set.set_id" "_phasing_MAD_set.wavelength" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. ; _category_examples.case ; loop_ _phasing_MAD_set.expt_id _phasing_MAD_set.clust_id _phasing_MAD_set.set_id _phasing_MAD_set.wavelength _phasing_MAD_set.wavelength_details _phasing_MAD_set.d_res_low _phasing_MAD_set.d_res_high _phasing_MAD_set.f_prime _phasing_MAD_set.f_double_prime 1 '4 wavelength' aa 1.4013 'pre-edge' 20.00 3.00 -12.48 3.80 1 '4 wavelength' bb 1.3857 'peak' 20.00 3.00 -31.22 17.20 1 '4 wavelength' cc 1.3852 'edge' 20.00 3.00 -13.97 29.17 1 '4 wavelength' dd 1.3847 'remote' 20.00 3.00 -6.67 17.34 1 '5 wavelength' ee 1.3857 'ascending edge' 20.00 3.00 -28.33 14.84 1 '5 wavelength' ff 1.3852 'peak' 20.00 3.00 -21.50 30.23 1 '5 wavelength' gg 1.3847 'descending edge' 20.00 3.00 -10.71 20.35 1 '5 wavelength' hh 1.3784 'remote 1' 20.00 3.00 -14.45 11.84 1 '5 wavelength' ii 1.2862 'remote 2' 20.00 3.00 -9.03 9.01 2 '5 wavelength' jj 0.7263 'pre-edge' 15.00 1.90 -21.10 4.08 2 '5 wavelength' kk 0.7251 'edge' 15.00 1.90 -34.72 7.92 2 '5 wavelength' ll 0.7248 'peak' 15.00 1.90 -24.87 10.30 2 '5 wavelength' mm 0.7246 'descending edge' 15.00 1.90 -17.43 9.62 2 '5 wavelength' nn 0.7217 'remote' 15.00 1.90 -13.26 8.40 ; # save_ # save__phasing_MAD_set.clust_id _item_description.description ; This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category. ; # _item.name "_phasing_MAD_set.clust_id" _item.mandatory_code yes # save_ # save__phasing_MAD_set.d_res_high _item_description.description ; The lowest value for the interplanar spacings for the reflection data used for this set of data. This is called the highest resolution. ; # _item.name "_phasing_MAD_set.d_res_high" _item.category_id phasing_MAD_set _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_set.d_res_low _item_description.description ; The highest value for the interplanar spacings for the reflection data used for this set of data. This is called the lowest resolution. ; # _item.name "_phasing_MAD_set.d_res_low" _item.category_id phasing_MAD_set _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_set.expt_id _item_description.description ; This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category. ; # _item.name "_phasing_MAD_set.expt_id" _item.mandatory_code yes # save_ # save__phasing_MAD_set.f_double_prime _item_description.description ; The f'' component of the anomalous scattering factor for this wavelength. ; # _item.name "_phasing_MAD_set.f_double_prime" _item.category_id phasing_MAD_set _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_set.f_prime _item_description.description ; The f' component of the anomalous scattering factor for this wavelength. ; # _item.name "_phasing_MAD_set.f_prime" _item.category_id phasing_MAD_set _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MAD_set.set_id _item_description.description ; This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; # _item.name "_phasing_MAD_set.set_id" _item.mandatory_code yes # save_ # save__phasing_MAD_set.wavelength _item_description.description " The wavelength at which this data set was measured." # loop_ _item.name _item.category_id _item.mandatory_code "_phasing_MAD_set.wavelength" phasing_MAD_set yes "_phasing_MAD_ratio.wavelength_1" phasing_MAD_ratio yes "_phasing_MAD_ratio.wavelength_2" phasing_MAD_ratio yes # loop_ _item_linked.child_name _item_linked.parent_name "_phasing_MAD_ratio.wavelength_1" "_phasing_MAD_set.wavelength" "_phasing_MAD_ratio.wavelength_2" "_phasing_MAD_set.wavelength" # _item_type.code float # save_ # save__phasing_MAD_set.wavelength_details _item_description.description " A descriptor for this wavelength in this cluster of data sets." # _item.name "_phasing_MAD_set.wavelength_details" _item.category_id phasing_MAD_set _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case peak remote "ascending edge" # save_ # save_phasing_MIR _category.description ; Data items in the PHASING_MIR category record details about the phasing of the structure where methods involving isomorphous replacement are involved. All isomorphous-replacement-based techniques are covered by this category, including single isomorphous replacement (SIR), multiple isomorphous replacement (MIR) and single or multiple isomorphous replacement plus anomalous scattering (SIRAS, MIRAS). ; _category.id phasing_MIR _category.mandatory_code no # _category_key.name "_phasing_MIR.entry_id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]. ; _category_examples.case ; _phasing_MIR.entry_id 1ABC _phasing_MIR.method ; Standard phase refinement (Blow & Crick, 1959) ; ; # save_ # save__phasing_MIR.details _item_description.description ; A description of special aspects of the isomorphous-replacement phasing. ; # _item.name "_phasing_MIR.details" _item.category_id phasing_MIR _item.mandatory_code no # _item_type.code text # save_ # save__phasing_MIR.d_res_high _item_description.description ; The lowest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the highest resolution. ; # _item.name "_phasing_MIR.d_res_high" _item.category_id phasing_MIR _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR.d_res_low _item_description.description ; The highest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the lowest resolution. ; # _item.name "_phasing_MIR.d_res_low" _item.category_id phasing_MIR _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_phasing_MIR.entry_id" _item.mandatory_code yes # save_ # save__phasing_MIR.FOM _item_description.description ; The mean value of the figure of merit m for all reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. ; # _item.name "_phasing_MIR.FOM" _item.category_id phasing_MIR _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR.FOM_acentric _item_description.description ; The mean value of the figure of merit m for the acentric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. ; # _item.name "_phasing_MIR.FOM_acentric" _item.category_id phasing_MIR _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR.FOM_centric _item_description.description ; The mean value of the figure of merit m for the centric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. ; # _item.name "_phasing_MIR.FOM_centric" _item.category_id phasing_MIR _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR.method _item_description.description ; A description of the MIR phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MIR phasing program. ; # _item.name "_phasing_MIR.method" _item.category_id phasing_MIR _item.mandatory_code no # _item_type.code text # save_ # save__phasing_MIR.reflns _item_description.description " The total number of reflections phased in the native data set." # _item.name "_phasing_MIR.reflns" _item.category_id phasing_MIR _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR.reflns_acentric _item_description.description ; The number of acentric reflections phased in the native data set. ; # _item.name "_phasing_MIR.reflns_acentric" _item.category_id phasing_MIR _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR.reflns_centric _item_description.description ; The number of centric reflections phased in the native data set. ; # _item.name "_phasing_MIR.reflns_centric" _item.category_id phasing_MIR _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR.reflns_criterion _item_description.description ; Criterion used to limit the reflections used in the phasing calculations. ; # _item.name "_phasing_MIR.reflns_criterion" _item.category_id phasing_MIR _item.mandatory_code no # _item_type.code text # _item_examples.case "> 4 \s(I)" # save_ # save_phasing_MIR_der _category.description ; Data items in the PHASING_MIR_DER category record details about individual derivatives used in the phasing of the structure when methods involving isomorphous replacement are involved. A derivative in this context does not necessarily equate with a data set; for instance, the same data set could be used to one resolution limit as an isomorphous scatterer and to a different resolution (and with a different sigma cutoff) as an anomalous scatterer. These would be treated as two distinct derivatives, although both derivatives would point to the same data sets via _phasing_MIR_der.der_set_id and _phasing_MIR_der.native_set_id. ; _category.id phasing_MIR_der _category.mandatory_code no # _category_key.name "_phasing_MIR_der.id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]. ; _category_examples.case ; loop_ _phasing_MIR_der.id _phasing_MIR_der.number_of_sites _phasing_MIR_der.details KAu(CN)2 3 'major site interpreted in difference Patterson' K2HgI4 6 'sites found in cross-difference Fourier' K3IrCl6 2 'sites found in cross-difference Fourier' All 11 'data for all three derivatives combined' ; # save_ # save__phasing_MIR_der.d_res_high _item_description.description ; The lowest value for the interplanar spacings for the reflection data used for this derivative. This is called the highest resolution. ; # _item.name "_phasing_MIR_der.d_res_high" _item.category_id phasing_MIR_der _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_der.d_res_low _item_description.description ; The highest value for the interplanar spacings for the reflection data used for this derivative. This is called the lowest resolution. ; # _item.name "_phasing_MIR_der.d_res_low" _item.category_id phasing_MIR_der _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_der.der_set_id _item_description.description ; The data set that was treated as the derivative in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; # _item.name "_phasing_MIR_der.der_set_id" _item.mandatory_code yes # save_ # save__phasing_MIR_der.details _item_description.description ; A description of special aspects of this derivative, its data, its solution or its use in phasing. ; # _item.name "_phasing_MIR_der.details" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code text # save_ # save__phasing_MIR_der.id _item_description.description ; The value of _phasing_MIR_der.id must uniquely identify a record in the PHASING_MIR_DER list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_phasing_MIR_der.id" phasing_MIR_der yes "_phasing_MIR_der_refln.der_id" phasing_MIR_der_refln yes "_phasing_MIR_der_shell.der_id" phasing_MIR_der_shell yes "_phasing_MIR_der_site.der_id" phasing_MIR_der_site yes # loop_ _item_linked.child_name _item_linked.parent_name "_phasing_MIR_der_refln.der_id" "_phasing_MIR_der.id" "_phasing_MIR_der_shell.der_id" "_phasing_MIR_der.id" "_phasing_MIR_der_site.der_id" "_phasing_MIR_der.id" # _item_type.code line # loop_ _item_examples.case KAu(CN)2 K2HgI4_anom K2HgI4_iso # save_ # save__phasing_MIR_der.native_set_id _item_description.description ; The data set that was treated as the native in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; # _item.name "_phasing_MIR_der.native_set_id" _item.mandatory_code yes # save_ # save__phasing_MIR_der.number_of_sites _item_description.description " The number of heavy-atom sites in this derivative." # _item.name "_phasing_MIR_der.number_of_sites" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code int # save_ # save__phasing_MIR_der.power_acentric _item_description.description ; The mean phasing power P for acentric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of this derivative Fph~calc~ = the calculated structure-factor amplitude of this derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections ; # _item.name "_phasing_MIR_der.power_acentric" _item.category_id phasing_MIR_der _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der.power_centric _item_description.description ; The mean phasing power P for centric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections ; # _item.name "_phasing_MIR_der.power_centric" _item.category_id phasing_MIR_der _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der.R_cullis_acentric _item_description.description ; Residual factor R~cullis,acen~ for acentric reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for acentric reflections, which is how it is used in this data item. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis,acen~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. ; # _item.name "_phasing_MIR_der.R_cullis_acentric" _item.category_id phasing_MIR_der _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der.R_cullis_anomalous _item_description.description ; Residual factor R~cullis,ano~ for anomalous reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for anomalous reflections, which is how it is used in this data item. This is tabulated for acentric terms. A value less than 1.0 means there is some contribution to the phasing from the anomalous data. sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~| R~cullis,ano~ = ------------------------------------------------ sum|Fph+~obs~ - Fph-~obs~| Fph+~obs~ = the observed positive Friedel structure-factor amplitude for the derivative Fph-~obs~ = the observed negative Friedel structure-factor amplitude for the derivative Fh+~calc~ = the calculated positive Friedel structure-factor amplitude from the heavy-atom model Fh-~calc~ = the calculated negative Friedel structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. ; # _item.name "_phasing_MIR_der.R_cullis_anomalous" _item.category_id phasing_MIR_der _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der.R_cullis_centric _item_description.description ; Residual factor R~cullis~ for centric reflections for this derivative. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. ; # _item.name "_phasing_MIR_der.R_cullis_centric" _item.category_id phasing_MIR_der _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der.reflns_acentric _item_description.description ; The number of acentric reflections used in phasing for this derivative. ; # _item.name "_phasing_MIR_der.reflns_acentric" _item.category_id phasing_MIR_der _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR_der.reflns_anomalous _item_description.description ; The number of anomalous reflections used in phasing for this derivative. ; # _item.name "_phasing_MIR_der.reflns_anomalous" _item.category_id phasing_MIR_der _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR_der.reflns_centric _item_description.description ; The number of centric reflections used in phasing for this derivative. ; # _item.name "_phasing_MIR_der.reflns_centric" _item.category_id phasing_MIR_der _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR_der.reflns_criteria _item_description.description ; Criteria used to limit the reflections used in the phasing calculations. ; # _item.name "_phasing_MIR_der.reflns_criteria" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code text # _item_examples.case "> 4 \s(I)" # save_ # save_phasing_MIR_der_refln _category.description ; Data items in the PHASING_MIR_DER_REFLN category record details about the calculated structure factors obtained in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_refln.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) It is not necessary for the data items describing the measured value of F to appear in this list, as they will be given in the PHASING_SET_REFLN category. However, these items can also be listed here for completeness. ; _category.id phasing_MIR_der_refln _category.mandatory_code no # loop_ _category_key.name "_phasing_MIR_der_refln.index_h" "_phasing_MIR_der_refln.index_k" "_phasing_MIR_der_refln.index_l" "_phasing_MIR_der_refln.der_id" "_phasing_MIR_der_refln.set_id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on laboratory records for the 6,1,25 reflection of an Hg/Pt derivative of protein NS1. ; _category_examples.case ; _phasing_MIR_der_refln.index_h 6 _phasing_MIR_der_refln.index_k 1 _phasing_MIR_der_refln.index_l 25 _phasing_MIR_der_refln.der_id HGPT1 _phasing_MIR_der_refln.set_id 'NS1-96' _phasing_MIR_der_refln.F_calc_au 106.66 _phasing_MIR_der_refln.F_meas_au 204.67 _phasing_MIR_der_refln.F_meas_sigma 6.21 _phasing_MIR_der_refln.HL_A_iso -3.15 _phasing_MIR_der_refln.HL_B_iso -0.76 _phasing_MIR_der_refln.HL_C_iso 0.65 _phasing_MIR_der_refln.HL_D_iso 0.23 _phasing_MIR_der_refln.phase_calc 194.48 ; # save_ # save__phasing_MIR_der_refln.der_id _item_description.description ; This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category. ; # _item.name "_phasing_MIR_der_refln.der_id" _item.mandatory_code yes # save_ # save__phasing_MIR_der_refln.F_calc _item_description.description ; The calculated value of the structure factor for this derivative, in electrons. ; # _item.name "_phasing_MIR_der_refln.F_calc" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # _item_related.related_name "_phasing_MIR_der_refln.F_calc_au" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__phasing_MIR_der_refln.F_calc_au _item_description.description ; The calculated value of the structure factor for this derivative, in arbitrary units. ; # _item.name "_phasing_MIR_der_refln.F_calc_au" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # _item_related.related_name "_phasing_MIR_der_refln.F_calc" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__phasing_MIR_der_refln.F_meas _item_description.description ; The measured value of the structure factor for this derivative, in electrons. ; # _item.name "_phasing_MIR_der_refln.F_meas" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_phasing_MIR_der_refln.F_meas_sigma" associated_esd "_phasing_MIR_der_refln.F_meas_au" conversion_arbitrary # _item_type.code float # _item_type_conditions.code esd # _item_units.code electrons # save_ # save__phasing_MIR_der_refln.F_meas_au _item_description.description ; The measured value of the structure factor for this derivative, in arbitrary units. ; # _item.name "_phasing_MIR_der_refln.F_meas_au" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_phasing_MIR_der_refln.F_meas_sigma_au" associated_esd "_phasing_MIR_der_refln.F_meas" conversion_arbitrary # _item_type.code float # _item_type_conditions.code esd # _item_units.code arbitrary # save_ # save__phasing_MIR_der_refln.F_meas_sigma _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_refln.F_meas, in electrons. ; # _item.name "_phasing_MIR_der_refln.F_meas_sigma" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_phasing_MIR_der_refln.F_meas" associated_value "_phasing_MIR_der_refln.F_meas_sigma_au" conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__phasing_MIR_der_refln.F_meas_sigma_au _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_refln.F_meas_au, in arbitrary units. ; # _item.name "_phasing_MIR_der_refln.F_meas_sigma_au" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_phasing_MIR_der_refln.F_meas_au" associated_value "_phasing_MIR_der_refln.F_meas_sigma" conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__phasing_MIR_der_refln.HL_A_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * cos(alphah~calc~) A~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the calculated phase from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. ; # _item.name "_phasing_MIR_der_refln.HL_A_iso" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MIR_der_refln.HL_B_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * sin(alphah~calc~) B~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. ; # _item.name "_phasing_MIR_der_refln.HL_B_iso" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MIR_der_refln.HL_C_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection for this derivative. -Fp~obs~^2^ * [sin(alphah~calc~)^2^ - cos(alphah~calc~)^2^] C~iso~ = ------------------------------------ E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. ; # _item.name "_phasing_MIR_der_refln.HL_C_iso" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MIR_der_refln.HL_D_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection for this derivative. -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^ * cos(alphah~calc~)^2^ D~iso~ = ---------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. ; # _item.name "_phasing_MIR_der_refln.HL_D_iso" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MIR_der_refln.index_h _item_description.description " Miller index h for this reflection for this derivative." # _item.name "_phasing_MIR_der_refln.index_h" _item.category_id phasing_MIR_der_refln _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_phasing_MIR_der_refln.index_k" "_phasing_MIR_der_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__phasing_MIR_der_refln.index_k _item_description.description " Miller index k for this reflection for this derivative." # _item.name "_phasing_MIR_der_refln.index_k" _item.category_id phasing_MIR_der_refln _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_phasing_MIR_der_refln.index_h" "_phasing_MIR_der_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__phasing_MIR_der_refln.index_l _item_description.description " Miller index l for this reflection for this derivative." # _item.name "_phasing_MIR_der_refln.index_l" _item.category_id phasing_MIR_der_refln _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_phasing_MIR_der_refln.index_h" "_phasing_MIR_der_refln.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__phasing_MIR_der_refln.phase_calc _item_description.description ; The calculated value of the structure-factor phase based on the heavy-atom model for this derivative in degrees. ; # _item.name "_phasing_MIR_der_refln.phase_calc" _item.category_id phasing_MIR_der_refln _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__phasing_MIR_der_refln.set_id _item_description.description ; This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; # _item.name "_phasing_MIR_der_refln.set_id" _item.mandatory_code yes # save_ # save_phasing_MIR_der_shell _category.description ; Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_shell.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) ; _category.id phasing_MIR_der_shell _category.mandatory_code no # loop_ _category_key.name "_phasing_MIR_der_shell.der_id" "_phasing_MIR_der_shell.d_res_low" "_phasing_MIR_der_shell.d_res_high" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. ; _category_examples.case ; loop_ _phasing_MIR_der_shell.der_id _phasing_MIR_der_shell.d_res_low _phasing_MIR_der_shell.d_res_high _phasing_MIR_der_shell.ha_ampl _phasing_MIR_der_shell.loc KAu(CN)2 15.0 8.3 54 26 KAu(CN)2 8.3 6.4 54 20 KAu(CN)2 6.4 5.2 50 20 KAu(CN)2 5.2 4.4 44 23 KAu(CN)2 4.4 3.8 39 23 KAu(CN)2 3.8 3.4 33 21 KAu(CN)2 3.4 3.0 28 17 KAu(CN)2 15.0 3.0 38 21 K2HgI4 15.0 8.3 149 87 K2HgI4 8.3 6.4 121 73 K2HgI4 6.4 5.2 95 61 K2HgI4 5.2 4.4 80 60 K2HgI4 4.4 3.8 73 63 K2HgI4 3.8 3.4 68 57 K2HgI4 3.4 3.0 63 46 K2HgI4 15.0 3.0 79 58 K3IrCl6 15.0 8.3 33 27 K3IrCl6 8.3 6.4 40 23 K3IrCl6 6.4 5.2 31 22 K3IrCl6 5.2 4.4 27 23 K3IrCl6 4.4 3.8 22 23 K3IrCl6 3.8 3.4 19 20 K3IrCl6 3.4 3.0 16 20 K3IrCl6 15.0 3.0 23 21 ; # save_ # save__phasing_MIR_der_shell.d_res_high _item_description.description ; The lowest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the highest resolution. ; # _item.name "_phasing_MIR_der_shell.d_res_high" _item.category_id phasing_MIR_der_shell _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_der_shell.d_res_low _item_description.description ; The highest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the lowest resolution. ; # _item.name "_phasing_MIR_der_shell.d_res_low" _item.category_id phasing_MIR_der_shell _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_der_shell.der_id _item_description.description ; This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category. ; # _item.name "_phasing_MIR_der_shell.der_id" _item.mandatory_code yes # save_ # save__phasing_MIR_der_shell.fom _item_description.description ; The mean value of the figure of merit m for reflections for this derivative in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct int is taken over the range alpha = 0 to 2 pi. ; # _item.name "_phasing_MIR_der_shell.fom" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der_shell.ha_ampl _item_description.description ; The mean heavy-atom amplitude for reflections for this derivative in this shell. ; # _item.name "_phasing_MIR_der_shell.ha_ampl" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der_shell.loc _item_description.description ; The mean lack-of-closure error loc for reflections for this derivative in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections ; # _item.name "_phasing_MIR_der_shell.loc" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der_shell.phase _item_description.description ; The mean of the phase values for reflections for this derivative in this shell. ; # _item.name "_phasing_MIR_der_shell.phase" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MIR_der_shell.power _item_description.description ; The mean phasing power P for reflections for this derivative in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections ; # _item.name "_phasing_MIR_der_shell.power" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der_shell.R_cullis _item_description.description ; Residual factor R~cullis~ for centric reflections for this derivative in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. ; # _item.name "_phasing_MIR_der_shell.R_cullis" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der_shell.R_kraut _item_description.description ; Residual factor R~kraut~ for general reflections for this derivative in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. ; # _item.name "_phasing_MIR_der_shell.R_kraut" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der_shell.reflns _item_description.description " The number of reflections in this shell." # _item.name "_phasing_MIR_der_shell.reflns" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save_phasing_MIR_der_site _category.description ; Data items in the PHASING_MIR_DER_SITE category record details about the heavy-atom sites in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_site.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) ; _category.id phasing_MIR_der_site _category.mandatory_code no # loop_ _category_key.name "_phasing_MIR_der_site.der_id" "_phasing_MIR_der_site.id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with occupancies converted from electrons to fractional. ; _category_examples.case ; loop_ _phasing_MIR_der_site.der_id _phasing_MIR_der_site.id _phasing_MIR_der_site.atom_type_symbol _phasing_MIR_der_site.occupancy _phasing_MIR_der_site.fract_x _phasing_MIR_der_site.fract_y _phasing_MIR_der_site.fract_z _phasing_MIR_der_site.B_iso KAu(CN)2 1 Au 0.40 0.082 0.266 0.615 33.0 KAu(CN)2 2 Au 0.03 0.607 0.217 0.816 25.9 KAu(CN)2 3 Au 0.02 0.263 0.782 0.906 15.7 K2HgI4 1 Hg 0.63 0.048 0.286 0.636 33.7 K2HgI4 2 Hg 0.34 0.913 0.768 0.889 36.7 K2HgI4 3 Hg 0.23 0.974 0.455 0.974 24.2 K2HgI4 4 Hg 0.28 0.903 0.836 0.859 14.7 K2HgI4 5 Hg 0.07 0.489 0.200 0.885 6.4 K2HgI4 6 Hg 0.07 0.162 0.799 0.889 32.9 K3IrCl6 1 Ir 0.26 0.209 0.739 0.758 40.8 K3IrCl6 2 Ir 0.05 0.279 0.613 0.752 24.9 ; # save_ # save__phasing_MIR_der_site.atom_type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. The scattering factors referenced via this data item should be those used in the refinement of the heavy-atom data; in some cases this is the scattering factor for the single heavy atom, in other cases these are the scattering factors for an atomic cluster. ; # _item.name "_phasing_MIR_der_site.atom_type_symbol" _item.category_id phasing_MIR_der_site _item.mandatory_code yes # _item_type.code code # save_ # save__phasing_MIR_der_site.B_iso _item_description.description ; Isotropic displacement parameter for this heavy-atom site in this derivative. ; # _item.name "_phasing_MIR_der_site.B_iso" _item.category_id phasing_MIR_der_site _item.mandatory_code no # _item_related.related_name "_phasing_MIR_der_site.B_iso_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__phasing_MIR_der_site.B_iso_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.B_iso. ; # _item.name "_phasing_MIR_der_site.B_iso_esd" _item.category_id phasing_MIR_der_site _item.mandatory_code no # _item_related.related_name "_phasing_MIR_der_site.B_iso" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_der_site.Cartn_x _item_description.description ; The x coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; # _item.name "_phasing_MIR_der_site.Cartn_x" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.Cartn_y" "_phasing_MIR_der_site.Cartn_z" # _item_related.related_name "_phasing_MIR_der_site.Cartn_x_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__phasing_MIR_der_site.Cartn_x_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_x. ; # _item.name "_phasing_MIR_der_site.Cartn_x_esd" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.Cartn_y_esd" "_phasing_MIR_der_site.Cartn_z_esd" # _item_related.related_name "_phasing_MIR_der_site.Cartn_x" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_der_site.Cartn_y _item_description.description ; The y coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; # _item.name "_phasing_MIR_der_site.Cartn_y" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.Cartn_x" "_phasing_MIR_der_site.Cartn_z" # _item_related.related_name "_phasing_MIR_der_site.Cartn_y_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__phasing_MIR_der_site.Cartn_y_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_y. ; # _item.name "_phasing_MIR_der_site.Cartn_y_esd" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.Cartn_x_esd" "_phasing_MIR_der_site.Cartn_z_esd" # _item_related.related_name "_phasing_MIR_der_site.Cartn_y" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_der_site.Cartn_z _item_description.description ; The z coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes. ; # _item.name "_phasing_MIR_der_site.Cartn_z" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.Cartn_x" "_phasing_MIR_der_site.Cartn_y" # _item_related.related_name "_phasing_MIR_der_site.Cartn_z_esd" _item_related.function_code associated_esd # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # save_ # save__phasing_MIR_der_site.Cartn_z_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_z. ; # _item.name "_phasing_MIR_der_site.Cartn_z_esd" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.Cartn_x_esd" "_phasing_MIR_der_site.Cartn_y_esd" # _item_related.related_name "_phasing_MIR_der_site.Cartn_z" _item_related.function_code associated_value # _item_sub_category.id cartesian_coordinate_esd # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_der_site.der_id _item_description.description ; This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category. ; # _item.name "_phasing_MIR_der_site.der_id" _item.mandatory_code yes # save_ # save__phasing_MIR_der_site.details _item_description.description " A description of special aspects of the derivative site." # _item.name "_phasing_MIR_der_site.details" _item.category_id phasing_MIR_der_site _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "binds to His 117" "minor site obtained from difference Fourier" "same as site 2 in the K2HgI4 derivative" # save_ # save__phasing_MIR_der_site.fract_x _item_description.description ; The x coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_a. ; # _item.name "_phasing_MIR_der_site.fract_x" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.fract_y" "_phasing_MIR_der_site.fract_z" # _item_related.related_name "_phasing_MIR_der_site.fract_x_esd" _item_related.function_code associated_esd # _item_sub_category.id fractional_coordinate # _item_type.code float # _item_type_conditions.code esd # save_ # save__phasing_MIR_der_site.fract_x_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_x. ; # _item.name "_phasing_MIR_der_site.fract_x_esd" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.fract_y_esd" "_phasing_MIR_der_site.fract_z_esd" # _item_related.related_name "_phasing_MIR_der_site.fract_x" _item_related.function_code associated_value # _item_sub_category.id fractional_coordinate_esd # _item_type.code float # save_ # save__phasing_MIR_der_site.fract_y _item_description.description ; The y coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_b. ; # _item.name "_phasing_MIR_der_site.fract_y" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.fract_x" "_phasing_MIR_der_site.fract_z" # _item_related.related_name "_phasing_MIR_der_site.fract_y_esd" _item_related.function_code associated_esd # _item_sub_category.id fractional_coordinate # _item_type.code float # _item_type_conditions.code esd # save_ # save__phasing_MIR_der_site.fract_y_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_y. ; # _item.name "_phasing_MIR_der_site.fract_y_esd" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.fract_x_esd" "_phasing_MIR_der_site.fract_z_esd" # _item_related.related_name "_phasing_MIR_der_site.fract_y" _item_related.function_code associated_value # _item_sub_category.id fractional_coordinate_esd # _item_type.code float # save_ # save__phasing_MIR_der_site.fract_z _item_description.description ; The z coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_c. ; # _item.name "_phasing_MIR_der_site.fract_z" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.fract_x" "_phasing_MIR_der_site.fract_y" # _item_related.related_name "_phasing_MIR_der_site.fract_z_esd" _item_related.function_code associated_esd # _item_sub_category.id fractional_coordinate # _item_type.code float # _item_type_conditions.code esd # save_ # save__phasing_MIR_der_site.fract_z_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_z. ; # _item.name "_phasing_MIR_der_site.fract_z_esd" _item.category_id phasing_MIR_der_site _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_MIR_der_site.fract_x_esd" "_phasing_MIR_der_site.fract_y_esd" # _item_related.related_name "_phasing_MIR_der_site.fract_z" _item_related.function_code associated_value # _item_sub_category.id fractional_coordinate_esd # _item_type.code float # save_ # save__phasing_MIR_der_site.id _item_description.description ; The value of _phasing_MIR_der_site.id must uniquely identify each site in each derivative in the PHASING_MIR_DER_SITE list. The atom identifiers need not be unique over all sites in all derivatives; they need only be unique for each site in each derivative. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_phasing_MIR_der_site.id" _item.category_id phasing_MIR_der_site _item.mandatory_code yes # _item_type.code code # save_ # save__phasing_MIR_der_site.occupancy _item_description.description ; The fraction of the atom type present at this heavy-atom site in a given derivative. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. ; # _item.name "_phasing_MIR_der_site.occupancy" _item.category_id phasing_MIR_der_site _item.mandatory_code no # _item_default.value 1.0 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_der_site.occupancy_anom _item_description.description ; The relative anomalous occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale. ; # _item.name "_phasing_MIR_der_site.occupancy_anom" _item.category_id phasing_MIR_der_site _item.mandatory_code no # _item_related.related_name "_phasing_MIR_der_site.occupancy_anom_su" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # save_ # save__phasing_MIR_der_site.occupancy_anom_su _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.occupancy_anom. ; # _item.name "_phasing_MIR_der_site.occupancy_anom_su" _item.category_id phasing_MIR_der_site _item.mandatory_code no # _item_related.related_name "_phasing_MIR_der_site.occupancy_anom" _item_related.function_code associated_value # _item_type.code float # save_ # save__phasing_MIR_der_site.occupancy_iso _item_description.description ; The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale. ; # _item.name "_phasing_MIR_der_site.occupancy_iso" _item.category_id phasing_MIR_der_site _item.mandatory_code no # _item_related.related_name "_phasing_MIR_der_site.occupancy_iso_su" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # save_ # save__phasing_MIR_der_site.occupancy_iso_su _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.occupancy_iso. ; # _item.name "_phasing_MIR_der_site.occupancy_iso_su" _item.category_id phasing_MIR_der_site _item.mandatory_code no # _item_related.related_name "_phasing_MIR_der_site.occupancy_iso" _item_related.function_code associated_value # _item_type.code float # save_ # save_phasing_MIR_shell _category.description ; Data items in the PHASING_MIR_SHELL category record statistics for an isomorphous replacement phasing experiment.broken down into shells of resolution. ; _category.id phasing_MIR_shell _category.mandatory_code no # loop_ _category_key.name "_phasing_MIR_shell.d_res_low" "_phasing_MIR_shell.d_res_high" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. ; _category_examples.case ; loop_ _phasing_MIR_shell.d_res_low _phasing_MIR_shell.d_res_high _phasing_MIR_shell.reflns _phasing_MIR_shell.FOM 15.0 8.3 80 0.69 8.3 6.4 184 0.73 6.4 5.2 288 0.72 5.2 4.4 406 0.65 4.4 3.8 554 0.54 3.8 3.4 730 0.53 3.4 3.0 939 0.50 ; # save_ # save__phasing_MIR_shell.d_res_high _item_description.description ; The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low. ; # _item.name "_phasing_MIR_shell.d_res_high" _item.category_id phasing_MIR_shell _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_shell.d_res_low _item_description.description ; The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low. ; # _item.name "_phasing_MIR_shell.d_res_low" _item.category_id phasing_MIR_shell _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_MIR_shell.FOM _item_description.description ; The mean value of the figure of merit m for reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct the integral is taken over the range alpha = 0 to 2 pi. ; # _item.name "_phasing_MIR_shell.FOM" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_shell.FOM_acentric _item_description.description ; The mean value of the figure of merit m for acentric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. ; # _item.name "_phasing_MIR_shell.FOM_acentric" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_shell.FOM_centric _item_description.description ; The mean value of the figure of merit m for centric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi. ; # _item.name "_phasing_MIR_shell.FOM_centric" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_shell.loc _item_description.description ; The mean lack-of-closure error loc for reflections in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections ; # _item.name "_phasing_MIR_shell.loc" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_shell.mean_phase _item_description.description " The mean of the phase values for all reflections in this shell." # _item.name "_phasing_MIR_shell.mean_phase" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # save_ # save__phasing_MIR_shell.power _item_description.description ; The mean phasing power P for reflections in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections ; # _item.name "_phasing_MIR_shell.power" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_shell.R_cullis _item_description.description ; Residual factor R~cullis~ for centric reflections in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. ; # _item.name "_phasing_MIR_shell.R_cullis" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_shell.R_kraut _item_description.description ; Residual factor R~kraut~ for general reflections in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. ; # _item.name "_phasing_MIR_shell.R_kraut" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__phasing_MIR_shell.reflns _item_description.description " The number of reflections in this shell." # _item.name "_phasing_MIR_shell.reflns" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR_shell.reflns_acentric _item_description.description " The number of acentric reflections in this shell." # _item.name "_phasing_MIR_shell.reflns_acentric" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR_shell.reflns_anomalous _item_description.description " The number of anomalous reflections in this shell." # _item.name "_phasing_MIR_shell.reflns_anomalous" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__phasing_MIR_shell.reflns_centric _item_description.description " The number of centric reflections in this shell." # _item.name "_phasing_MIR_shell.reflns_centric" _item.category_id phasing_MIR_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save_phasing_set _category.description ; Data items in the PHASING_SET category record details about the data sets used in a phasing experiment. A given data set may be used in a number of different ways; for instance, a single data set could be used both as an isomorphous derivative and as a component of a multiple-wavelength calculation. This category establishes identifiers for each data set and permits the archiving of a subset of experimental information for each data set (cell constants, wavelength, temperature etc.). This and related categories of data items are provided so that derivative intensity and phase information can be stored in the same data block as the information for the refined structure. If all the possible experimental information for each data set (raw data sets, crystal growth conditions etc.) is to be archived, these data items should be recorded in a separate data block. ; _category.id phasing_set _category.mandatory_code no # _category_key.name "_phasing_set.id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on laboratory records for an Hg/Pt derivative of protein NS1. ; _category_examples.case ; _phasing_set.id 'NS1-96' _phasing_set.cell_angle_alpha 90.0 _phasing_set.cell_angle_beta 90.0 _phasing_set.cell_angle_gamma 90.0 _phasing_set.cell_length_a 38.63 _phasing_set.cell_length_b 38.63 _phasing_set.cell_length_c 82.88 _phasing_set.radiation_wavelength 1.5145 _phasing_set.detector_type 'image plate' _phasing_set.detector_specific 'RXII' ; # save_ # save__phasing_set.cell_angle_alpha _item_description.description " Unit-cell angle alpha for this data set in degrees." # _item.name "_phasing_set.cell_angle_alpha" _item.category_id phasing_set _item.mandatory_code no # _item_default.value 90.0 # loop_ _item_dependent.dependent_name "_phasing_set.cell_angle_beta" "_phasing_set.cell_angle_gamma" # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_sub_category.id cell_angle # _item_type.code float # _item_units.code degrees # save_ # save__phasing_set.cell_angle_beta _item_description.description " Unit-cell angle beta for this data set in degrees." # _item.name "_phasing_set.cell_angle_beta" _item.category_id phasing_set _item.mandatory_code no # _item_default.value 90.0 # loop_ _item_dependent.dependent_name "_phasing_set.cell_angle_alpha" "_phasing_set.cell_angle_gamma" # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_sub_category.id cell_angle # _item_type.code float # _item_units.code degrees # save_ # save__phasing_set.cell_angle_gamma _item_description.description " Unit-cell angle gamma for this data set in degrees." # _item.name "_phasing_set.cell_angle_gamma" _item.category_id phasing_set _item.mandatory_code no # _item_default.value 90.0 # loop_ _item_dependent.dependent_name "_phasing_set.cell_angle_alpha" "_phasing_set.cell_angle_beta" # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 0.0 0.0 0.0 # _item_sub_category.id cell_angle # _item_type.code float # _item_units.code degrees # save_ # save__phasing_set.cell_length_a _item_description.description " Unit-cell length a for this data set in angstroms." # _item.name "_phasing_set.cell_length_a" _item.category_id phasing_set _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_set.cell_length_b" "_phasing_set.cell_length_c" # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_sub_category.id cell_length # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_set.cell_length_b _item_description.description " Unit-cell length b for this data set in angstroms." # _item.name "_phasing_set.cell_length_b" _item.category_id phasing_set _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_set.cell_length_a" "_phasing_set.cell_length_c" # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_sub_category.id cell_length # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_set.cell_length_c _item_description.description " Unit-cell length c for this data set in angstroms." # _item.name "_phasing_set.cell_length_c" _item.category_id phasing_set _item.mandatory_code no # loop_ _item_dependent.dependent_name "_phasing_set.cell_length_a" "_phasing_set.cell_length_b" # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_sub_category.id cell_length # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_set.detector_specific _item_description.description ; The particular radiation detector. In general, this will be a manufacturer, description, model number or some combination of these. ; # _item.name "_phasing_set.detector_specific" _item.category_id phasing_set _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Siemens model x" "Kodak XG" "MAR Research model y" # save_ # save__phasing_set.detector_type _item_description.description " The general class of the radiation detector." # _item.name "_phasing_set.detector_type" _item.category_id phasing_set _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case multiwire "imaging plate" CCD film # save_ # save__phasing_set.id _item_description.description ; The value of _phasing_set.id must uniquely identify a record in the PHASING_SET list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_phasing_set.id" phasing_set yes "_phasing_set_refln.set_id" phasing_set_refln yes "_phasing_MAD_set.set_id" phasing_MAD_set yes "_phasing_MIR_der.der_set_id" phasing_MIR_der yes "_phasing_MIR_der.native_set_id" phasing_MIR_der yes "_phasing_MIR_der_refln.set_id" phasing_MIR_der_refln yes # loop_ _item_linked.child_name _item_linked.parent_name "_phasing_set_refln.set_id" "_phasing_set.id" "_phasing_MAD_set.set_id" "_phasing_set.id" "_phasing_MIR_der.der_set_id" "_phasing_set.id" "_phasing_MIR_der.native_set_id" "_phasing_set.id" "_phasing_MIR_der_refln.set_id" "_phasing_set.id" # _item_type.code line # loop_ _item_examples.case KAu(CN)2 K2HgI4 # save_ # save__phasing_set.radiation_source_specific _item_description.description ; The particular source of radiation. In general, this will be a manufacturer, description, or model number (or some combination of these) for laboratory sources and an institution name and beamline name for synchrotron sources. ; # _item.name "_phasing_set.radiation_source_specific" _item.category_id phasing_set _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Rigaku RU200" "Philips fine focus Mo" "NSLS beamline X8C" # save_ # save__phasing_set.radiation_wavelength _item_description.description ; The mean wavelength of the radiation used to measure this data set. ; # _item.name "_phasing_set.radiation_wavelength" _item.category_id phasing_set _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_set.temp _item_description.description ; The temperature in kelvins at which the data set was measured. ; # _item.name "_phasing_set.temp" _item.category_id phasing_set _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code kelvins # save_ # save_phasing_set_refln _category.description ; Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; _phasing_set_refln.set_id indicates the data set to which a given record corresponds. ; _category.id phasing_set_refln _category.mandatory_code no # loop_ _category_key.name "_phasing_set_refln.index_h" "_phasing_set_refln.index_k" "_phasing_set_refln.index_l" "_phasing_set_refln.set_id" # loop_ _category_group.id inclusive_group phasing_group # _category_examples.detail ; Example 1 - based on laboratory records for the 15,15,32 reflection of an Hg/Pt derivative of protein NS1. ; _category_examples.case ; _phasing_set_refln.set_id 'NS1-96' _phasing_set_refln.index_h 15 _phasing_set_refln.index_k 15 _phasing_set_refln.index_l 32 _phasing_set_refln.F_meas_au 181.79 _phasing_set_refln.F_meas_sigma_au 3.72 ; # save_ # save__phasing_set_refln.set_id _item_description.description ; This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; # _item.name "_phasing_set_refln.set_id" _item.mandatory_code yes # save_ # save__phasing_set_refln.F_meas _item_description.description ; The measured value of the structure factor for this reflection in this data set in electrons. ; # _item.name "_phasing_set_refln.F_meas" _item.category_id phasing_set_refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_phasing_set_refln.F_meas_sigma" associated_esd "_phasing_set_refln.F_meas_au" conversion_arbitrary # _item_type.code float # _item_type_conditions.code esd # _item_units.code electrons # save_ # save__phasing_set_refln.F_meas_au _item_description.description ; The measured value of the structure factor for this reflection in this data set in arbitrary units. ; # _item.name "_phasing_set_refln.F_meas_au" _item.category_id phasing_set_refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_phasing_set_refln.F_meas_sigma_au" associated_esd "_phasing_set_refln.F_meas" conversion_arbitrary # _item_type.code float # _item_type_conditions.code esd # _item_units.code arbitrary # save_ # save__phasing_set_refln.F_meas_sigma _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_set_refln.F_meas in electrons. ; # _item.name "_phasing_set_refln.F_meas_sigma" _item.category_id phasing_set_refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_phasing_set_refln.F_meas" associated_value "_phasing_set_refln.F_meas_sigma_au" conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__phasing_set_refln.F_meas_sigma_au _item_description.description ; The standard uncertainty (estimated standard deviation) of _phasing_set_refln.F_meas_au in arbitrary units. ; # _item.name "_phasing_set_refln.F_meas_sigma_au" _item.category_id phasing_set_refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_phasing_set_refln.F_meas_au" associated_value "_phasing_set_refln.F_meas_sigma" conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__phasing_set_refln.index_h _item_description.description " Miller index h of this reflection in this data set." # _item.name "_phasing_set_refln.index_h" _item.category_id phasing_set_refln _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_phasing_set_refln.index_k" "_phasing_set_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__phasing_set_refln.index_k _item_description.description " Miller index k of this reflection in this data set." # _item.name "_phasing_set_refln.index_k" _item.category_id phasing_set_refln _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_phasing_set_refln.index_h" "_phasing_set_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__phasing_set_refln.index_l _item_description.description " Miller index l of this reflection in this data set." # _item.name "_phasing_set_refln.index_l" _item.category_id phasing_set_refln _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_phasing_set_refln.index_h" "_phasing_set_refln.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save_publ _category.description ; Data items in the PUBL category are used when submitting a manuscript for publication. ; _category.id publ _category.mandatory_code no # _category_key.name "_publ.entry_id" # loop_ _category_group.id inclusive_group iucr_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _publ.entry_id 1ABC _publ.section_title ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)- 1,3-oxazolidin-5-one ; _publ.section_abstract ; The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\%, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\%A]. ; ; ; Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]. ; ; _publ.entry_id 1ABC _publ.section_title ; Hemiasterlin methyl ester ; _publ.section_title_footnote ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl- 2-methylamino-3-(N-methylbenzo[b]pyrrol- 3-yl)butanamido]-3,3-dimethyl-N-methyl- butanamido}-2-hexenoate. ; ; # save_ # save__publ.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_publ.entry_id" _item.mandatory_code yes # save_ # save__publ.contact_author _item_description.description ; The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. It is preferable to use the separate data items _publ.contact_author_name and _publ.contact_author_address. ; # _item.name "_publ.contact_author" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_contact_author" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; # save_ # save__publ.contact_author_address _item_description.description ; The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; # _item.name "_publ.contact_author_address" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_contact_author_address" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 ; # save_ # save__publ.contact_author_email _item_description.description ; E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; # _item.name "_publ.contact_author_email" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_contact_author_email" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case name@host.domain.country uur5@banjo.bitnet # save_ # save__publ.contact_author_fax _item_description.description ; Facsimile telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; # _item.name "_publ.contact_author_fax" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_contact_author_fax" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case 12(34)9477330 12()349477330 # save_ # save__publ.contact_author_name _item_description.description ; The name of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. ; # _item.name "_publ.contact_author_name" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_contact_author_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case " Professor George Ferguson" # save_ # save__publ.contact_author_phone _item_description.description ; Telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended. ; # _item.name "_publ.contact_author_phone" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_contact_author_phone" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case 12(34)9477330 12()349477330 12(34)9477330x5543 # save_ # save__publ.contact_letter _item_description.description " A letter submitted to the journal editor by the contact author." # _item.name "_publ.contact_letter" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_contact_letter" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.manuscript_creation _item_description.description ; A description of the word-processor package and computer used to create the word-processed manuscript stored as _publ.manuscript_processed. ; # _item.name "_publ.manuscript_creation" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_manuscript_creation" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "Tex file created by FrameMaker on a Sun 3/280" # save_ # save__publ.manuscript_processed _item_description.description ; The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ.manuscript_creation. ; # _item.name "_publ.manuscript_processed" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_manuscript_processed" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.manuscript_text _item_description.description ; The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text. ; # _item.name "_publ.manuscript_text" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_manuscript_text" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.requested_category _item_description.description ; The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY the codes indicated for use with these journals should be used. ; # _item.name "_publ.requested_category" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_requested_category" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value FA # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail FA "Full article" FI "Full submission - inorganic (Acta C)" FO "Full submission - organic (Acta C)" FM "Full submission - metal-organic (Acta C)" CI "CIF-access paper - inorganic (Acta C) (no longer in use)" CO "CIF-access paper - organic (Acta C) (no longer in use)" CM "CIF-access paper - metal-organic (Acta C) (no longer in use)" EI "Electronic submission - inorganic (Acta E)" EO "Electronic submission - organic (Acta E)" EM "Electronic submission - metal-organic (Acta E)" AD "Addenda and Errata (Acta C, Acta E)" SC "Short communication" # save_ # save__publ.requested_coeditor_name _item_description.description ; The name of the co-editor whom the authors would like to handle the submitted manuscript. ; # _item.name "_publ.requested_coeditor_name" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_requested_coeditor_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__publ.requested_journal _item_description.description ; The name of the journal to which the manuscript is being submitted. ; # _item.name "_publ.requested_journal" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_requested_journal" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # save_ # save__publ.section_abstract _item_description.description ; The abstract section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_abstract" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_abstract" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_acknowledgements _item_description.description ; The acknowledgements section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_acknowledgements" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_acknowledgements" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_comment _item_description.description ; The comment section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_comment" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_comment" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_discussion _item_description.description ; The discussion section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_discussion" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_discussion" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_experimental _item_description.description ; The experimental section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. The _publ.section_exptl_prep, _publ.section_exptl_solution and _publ.section_exptl_refinement items are preferred for separating the chemical preparation, structure solution and refinement aspects of the description of the experiment. ; # _item.name "_publ.section_experimental" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_experimental" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_exptl_prep _item_description.description ; The experimental preparation section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_exptl_prep" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_exptl_prep" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_exptl_refinement _item_description.description ; The experimental refinement section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_exptl_refinement" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_exptl_refinement" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_exptl_solution _item_description.description ; The experimental solution section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_exptl_solution" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_exptl_solution" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_figure_captions _item_description.description ; The figure captions section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_figure_captions" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_figure_captions" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_introduction _item_description.description ; The introduction section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_introduction" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_introduction" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_references _item_description.description ; The references section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_references" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_references" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_synopsis _item_description.description ; The synopsis section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_synopsis" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_synopsis" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_table_legends _item_description.description ; The table legends section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_table_legends" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_table_legends" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_title _item_description.description ; The title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_title" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_title" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ.section_title_footnote _item_description.description ; The footnote to the title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. ; # _item.name "_publ.section_title_footnote" _item.category_id publ _item.mandatory_code no # _item_aliases.alias_name "_publ_section_title_footnote" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save_publ_author _category.description ; Data items in the PUBL_AUTHOR category record details of the authors of a manuscript submitted for publication. ; _category.id publ_author _category.mandatory_code no # _category_key.name "_publ_author.name" # loop_ _category_group.id inclusive_group iucr_group # _category_examples.detail ; Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; _category_examples.case ; loop_ _publ_author.name _publ_author.address 'Willis, Anthony C.' ; Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 ; ; # save_ # save__publ_author.address _item_description.description ; The address of a publication author. If there is more than one author this is looped with _publ_author.name. ; # _item.name "_publ_author.address" _item.category_id publ_author _item.mandatory_code no # _item_aliases.alias_name "_publ_author_address" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; Department Institute Street City and postcode COUNTRY ; # save_ # save__publ_author.email _item_description.description ; The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author.name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. ; # _item.name "_publ_author.email" _item.category_id publ_author _item.mandatory_code no # _item_aliases.alias_name "_publ_author_email" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3.1 # _item_type.code text # loop_ _item_examples.case name@host.domain.country bm@iucr.org # save_ # save__publ_author.footnote _item_description.description ; A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease. ; # _item.name "_publ_author.footnote" _item.category_id publ_author _item.mandatory_code no # _item_aliases.alias_name "_publ_author_footnote" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case "On leave from U. Western Australia" "Also at Department of Biophysics" # save_ # save__publ_author.name _item_description.description ; The name of a publication author. If there are multiple authors this will be looped with _publ_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials. ; # _item.name "_publ_author.name" _item.category_id publ_author _item.mandatory_code yes # _item_aliases.alias_name "_publ_author_name" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" # save_ # save_publ_body _category.description ; Data items in the PUBL_BODY category permit the labelling of different text sections within the body of a paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors. ; _category.id publ_body _category.mandatory_code no # loop_ _category_key.name "_publ_body.element" "_publ_body.label" # loop_ _category_group.id inclusive_group iucr_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on a paper by R. Restori & D. Schwarzenbach [Acta Cryst. (1996), A52, 369-378]. ; ; loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.format _publ_body.contents section 1 Introduction cif ; X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal... ; section 2 Theory tex ; In the rigid-atom approximation, the dynamic electron density of an atom is described by the convolution product of the static atomic density and a probability density function, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$ ; ; ; Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens [Acta Cryst. (1996), A52, 397-407]. ; ; loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.contents section 3 ; The two-channel method for retrieval of the deformation electron density ; . subsection 3.1 'The two-channel entropy S[\D\r(r)]' ; As the wide dynamic range involved in the total electron density... ; subsection 3.2 'Uniform vs informative prior model densities' . subsubsection 3.2.1 'Use of uniform models' ; Straightforward algebra leads to expressions analogous to... ; ; # save_ # save__publ_body.contents _item_description.description " A text section of a paper." # _item.name "_publ_body.contents" _item.category_id publ_body _item.mandatory_code no # _item_aliases.alias_name "_publ_body_contents" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__publ_body.element _item_description.description " The functional role of the associated text section." # _item.name "_publ_body.element" _item.category_id publ_body _item.mandatory_code yes # _item_aliases.alias_name "_publ_body_element" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # loop_ _item_enumeration.value section subsection subsubsection appendix footnote # save_ # save__publ_body.format _item_description.description ; Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section. ; # _item.name "_publ_body.format" _item.category_id publ_body _item.mandatory_code no # _item_aliases.alias_name "_publ_body_format" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail ascii "no coding for special symbols" cif "CIF convention" latex LaTeX sgml "SGML (ISO 8879)" tex TeX troff "troff or nroff" # save_ # save__publ_body.label _item_description.description " Code identifying the section of text." # _item.name "_publ_body.label" _item.category_id publ_body _item.mandatory_code yes # _item_aliases.alias_name "_publ_body_label" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # loop_ _item_examples.case 1 1.1 2.1.3 # save_ # save__publ_body.title _item_description.description " Title of the associated section of text." # _item.name "_publ_body.title" _item.category_id publ_body _item.mandatory_code no # _item_aliases.alias_name "_publ_body_title" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save_publ_manuscript_incl _category.description ; Data items in the PUBL_MANUSCRIPT_INCL category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list used by the journal printing software. ; _category.id publ_manuscript_incl _category.mandatory_code no # _category_key.name "_publ_manuscript_incl.entry_id" # loop_ _category_group.id inclusive_group iucr_group # _category_examples.detail ; Example 1 - hypothetical example. ; _category_examples.case ; loop_ _publ_manuscript_incl.entry_id _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn 'EXAMHYPO' '_atom_site.symmetry_multiplicity' 'to emphasise special sites' yes 'EXAMHYPO' '_chemical.compound_source' 'rare material, unusual source' yes 'EXAMHYPO' '_reflns.d_resolution_high' 'limited data is a problem here' yes 'EXAMHYPO' '_crystal.magnetic_permeability' 'unusual value for this material' no ; # save_ # save__publ_manuscript_incl.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_publ_manuscript_incl.entry_id" _item.mandatory_code yes # save_ # save__publ_manuscript_incl.extra_defn _item_description.description ; Flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not. ; # _item.name "_publ_manuscript_incl.extra_defn" _item.category_id publ_manuscript_incl _item.mandatory_code no # _item_aliases.alias_name "_publ_manuscript_incl_extra_defn" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail no "not a standard CIF data name" n 'abbreviation for "no"' yes "a standard CIF data name" y 'abbreviation for "yes"' # save_ # save__publ_manuscript_incl.extra_info _item_description.description ; A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published. ; # _item.name "_publ_manuscript_incl.extra_info" _item.category_id publ_manuscript_incl _item.mandatory_code no # _item_aliases.alias_name "_publ_manuscript_incl_extra_info" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # loop_ _item_examples.case "to emphasise very special sites" "rare material from unusual source" "the limited data is a problem here" "a new data quantity needed here" # save_ # save__publ_manuscript_incl.extra_item _item_description.description ; Specifies the inclusion of specific data into a manuscript which are not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list. ; # _item.name "_publ_manuscript_incl.extra_item" _item.category_id publ_manuscript_incl _item.mandatory_code no # _item_aliases.alias_name "_publ_manuscript_incl_extra_item" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case "_atom_site.symmetry_multiplicity" "_chemical.compound_source" "_reflns.d_resolution_high" "_crystal.magnetic_permeability" # save_ # save_refine _category.description ; Data items in the REFINE category record details about the structure-refinement parameters. ; _category.id refine _category.mandatory_code no # loop_ _category_key.name "_refine.entry_id" "_refine.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _refine.entry_id '5HVP' _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_number_reflns_obs 12901 _refine.ls_number_restraints 6609 _refine.ls_number_parameters 7032 _refine.ls_R_factor_obs 0.176 _refine.ls_weighting_scheme calc _refine.ls_weighting_details ; Sigdel model of Konnert-Hendrickson: Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = -150.0 at beginning of refinement Afsig = 15.5, Bfsig = -50.0 at end of refinement ; ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _refine.entry_id TOZ _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.details 'sfls:_F_calc_weight_full_matrix' _refine.ls_structure_factor_coef F _refine.ls_matrix_type full _refine.ls_weighting_scheme calc _refine.ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine.ls_hydrogen_treatment 'refxyz except H332B noref' _refine.ls_extinction_method Zachariasen _refine.ls_extinction_coef 3514 _refine.ls_extinction_expression ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; _refine.ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine. ; _refine.ls_abs_structure_Flack 0 _refine.ls_number_reflns_obs 1408 _refine.ls_number_parameters 272 _refine.ls_number_restraints 0 _refine.ls_number_constraints 0 _refine.ls_R_factor_all .038 _refine.ls_R_factor_obs .034 _refine.ls_wR_factor_all .044 _refine.ls_wR_factor_obs .042 _refine.ls_goodness_of_fit_all 1.462 _refine.ls_goodness_of_fit_obs 1.515 _refine.ls_shift_over_esd_max .535 _refine.ls_shift_over_esd_mean .044 _refine.diff_density_min -.108 _refine.diff_density_max .131 ; # save_ # save__refine.aniso_B[1][1] _item_description.description ; The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. ; # _item.name "_refine.aniso_B[1][1]" _item.category_id refine _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # _pdbx_item_description.name "_refine.aniso_B[1][1]" _pdbx_item_description.description "The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure" # save_ # save__refine.aniso_B[1][2] _item_description.description ; The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. ; # _item.name "_refine.aniso_B[1][2]" _item.category_id refine _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__refine.aniso_B[1][3] _item_description.description ; The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. ; # _item.name "_refine.aniso_B[1][3]" _item.category_id refine _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # _pdbx_item_description.name "_refine.aniso_B[1][3]" _pdbx_item_description.description "The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure" # save_ # save__refine.aniso_B[2][2] _item_description.description ; The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. ; # _item.name "_refine.aniso_B[2][2]" _item.category_id refine _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # _pdbx_item_description.name "_refine.aniso_B[2][2]" _pdbx_item_description.description "The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure" # save_ # save__refine.aniso_B[2][3] _item_description.description ; The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. ; # _item.name "_refine.aniso_B[2][3]" _item.category_id refine _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # _pdbx_item_description.name "_refine.aniso_B[2][3]" _pdbx_item_description.description "The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure" # save_ # save__refine.aniso_B[3][3] _item_description.description ; The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. ; # _item.name "_refine.aniso_B[3][3]" _item.category_id refine _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # _pdbx_item_description.name "_refine.aniso_B[3][3]" _pdbx_item_description.description "The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure" # save_ # save__refine.B_iso_max _item_description.description ; The maximum isotropic displacement parameter (B value) found in the coordinate set. ; # _item.name "_refine.B_iso_max" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_units.code angstroms_squared # save_ # save__refine.B_iso_mean _item_description.description ; The mean isotropic displacement parameter (B value) for the coordinate set. ; # _item.name "_refine.B_iso_mean" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_units.code angstroms_squared # _pdbx_item_description.name "_refine.B_iso_mean" _pdbx_item_description.description "The mean isotropic displacement parameter (B value) for the coordinate set" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.B_iso_mean" 5 5 "_refine.B_iso_mean" 5 70 "_refine.B_iso_mean" 70 70 # save_ # save__refine.B_iso_min _item_description.description ; The minimum isotropic displacement parameter (B value) found in the coordinate set. ; # _item.name "_refine.B_iso_min" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_units.code angstroms_squared # save_ # save__refine.correlation_coeff_Fo_to_Fc _item_description.description ; The correlation coefficient between the observed and calculated structure factors for reflections included in the refinement. The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - ) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections included in the refinement ; # _item.name "_refine.correlation_coeff_Fo_to_Fc" _item.category_id refine _item.mandatory_code no # _item_type.code float # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.correlation_coeff_Fo_to_Fc" 0.8 0.8 "_refine.correlation_coeff_Fo_to_Fc" 0.8 1 "_refine.correlation_coeff_Fo_to_Fc" 1 1 "_refine.correlation_coeff_Fo_to_Fc" 0 0 "_refine.correlation_coeff_Fo_to_Fc" 0 1 "_refine.correlation_coeff_Fo_to_Fc" 1 1 # save_ # save__refine.correlation_coeff_Fo_to_Fc_free _item_description.description ; The correlation coefficient between the observed and calculated structure factors for reflections not included in the refinement (free reflections). The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - ) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections not included in the refinement (free reflections) ; # _item.name "_refine.correlation_coeff_Fo_to_Fc_free" _item.category_id refine _item.mandatory_code no # _item_type.code float # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.correlation_coeff_Fo_to_Fc_free" 0.8 0.8 "_refine.correlation_coeff_Fo_to_Fc_free" 0.8 1 "_refine.correlation_coeff_Fo_to_Fc_free" 1 1 "_refine.correlation_coeff_Fo_to_Fc_free" 0 0 "_refine.correlation_coeff_Fo_to_Fc_free" 0 1 "_refine.correlation_coeff_Fo_to_Fc_free" 1 1 # save_ # save__refine.details _item_description.description " Description of special aspects of the refinement process." # _item.name "_refine.details" _item.category_id refine _item.mandatory_code no # _pdbx_item_description.name "_refine.details" _pdbx_item_description.description "Description of special aspects of the refinement process" # _item_aliases.alias_name "_refine_special_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__refine.diff_density_max _item_description.description ; The maximum value of the electron density in the final difference Fourier map. ; # _item.name "_refine.diff_density_max" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_diff_density_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refine.diff_density_max_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code electrons_per_angstroms_cubed # save_ # save__refine.diff_density_max_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _refine.diff_density_max. ; # _item.name "_refine.diff_density_max_esd" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.diff_density_max" _item_related.function_code associated_value # _item_type.code float # _item_units.code electrons_per_angstroms_cubed # save_ # save__refine.diff_density_min _item_description.description ; The minimum value of the electron density in the final difference Fourier map. ; # _item.name "_refine.diff_density_min" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_diff_density_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refine.diff_density_min_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code electrons_per_angstroms_cubed # save_ # save__refine.diff_density_min_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _refine.diff_density_min. ; # _item.name "_refine.diff_density_min_esd" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.diff_density_min" _item_related.function_code associated_value # _item_type.code float # _item_units.code electrons_per_angstroms_cubed # save_ # save__refine.diff_density_rms _item_description.description ; The root-mean-square-deviation of the electron density in the final difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of the values of _refine.diff_density_min and _refine.diff_density_max, and also for defining suitable contour levels. ; # _item.name "_refine.diff_density_rms" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_diff_density_rms" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refine.diff_density_rms_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code electrons_per_angstroms_cubed # save_ # save__refine.diff_density_rms_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _refine.diff_density_rms. ; # _item.name "_refine.diff_density_rms_esd" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.diff_density_rms" _item_related.function_code associated_value # _item_type.code float # _item_units.code electrons_per_angstroms_cubed # save_ # save__refine.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_refine.entry_id" _item.category_id refine _item.mandatory_code yes # _item_type.code code # save_ # save__refine.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine.pdbx_refine_id" _item.category_id refine _item.mandatory_code yes # _item_type.code line # save_ # save__refine.ls_abs_structure_details _item_description.description ; The nature of the absolute structure and how it was determined. For example, this may describe the Friedel pairs used. ; # _item.name "_refine.ls_abs_structure_details" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_abs_structure_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__refine.ls_abs_structure_Flack _item_description.description ; The measure of absolute structure (enantiomorph or polarity) as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [0.0:1.0] is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; # _item.name "_refine.ls_abs_structure_Flack" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_abs_structure_Flack" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_abs_structure_Flack_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # save_ # save__refine.ls_abs_structure_Flack_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _refine.ls_abs_structure_Flack. ; # _item.name "_refine.ls_abs_structure_Flack_esd" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.ls_abs_structure_Flack" _item_related.function_code associated_value # _item_type.code float # save_ # save__refine.ls_abs_structure_Rogers _item_description.description ; The measure of absolute structure (enantiomorph or polarity) as defined by Rogers. The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [-1.0, 1.0] is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. ; # _item.name "_refine.ls_abs_structure_Rogers" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_abs_structure_Rogers" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 -1.0 -1.0 -1.0 # _item_related.related_name "_refine.ls_abs_structure_Rogers_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # save_ # save__refine.ls_abs_structure_Rogers_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _refine.ls_abs_structure_Rogers. ; # _item.name "_refine.ls_abs_structure_Rogers_esd" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.ls_abs_structure_Rogers" _item_related.function_code associated_value # _item_type.code float # save_ # save__refine.ls_d_res_high _item_description.description ; The smallest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the highest resolution. ; # _item.name "_refine.ls_d_res_high" _item.category_id refine _item.mandatory_code yes # _item_aliases.alias_name "_refine_ls_d_res_high" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_range.maximum . _item_range.minimum 0.0 # _pdbx_item.name "_refine.ls_d_res_high" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_refine.ls_d_res_high" _pdbx_item_description.description "The smallest value(in angstroms) for the interplanar spacings for the reflection data used in the refinement." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_d_res_high" 0.5 0.5 "_refine.ls_d_res_high" 0.5 8 "_refine.ls_d_res_high" 8 8 # _item_type.code float # _item_units.code angstroms # save_ # save__refine.ls_d_res_low _item_description.description ; The largest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the lowest resolution. ; # _item.name "_refine.ls_d_res_low" _item.category_id refine _item.mandatory_code no # _pdbx_item.name "_refine.ls_d_res_low" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_refine.ls_d_res_low" _pdbx_item_description.description "The largest value(in angstroms) for the interplanar spacings for the reflection data used in the refinement." # _item_aliases.alias_name "_refine_ls_d_res_low" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_range.maximum . _item_range.minimum 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_d_res_low" 5 5 "_refine.ls_d_res_low" 5 200 "_refine.ls_d_res_low" 200 200 # _item_type.code float # _item_units.code angstroms # save_ # save__refine.ls_extinction_coef _item_description.description ; The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine.ls_extinction_expression and _refine.ls_extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value, and for 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-47, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; # _item.name "_refine.ls_extinction_coef" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_extinction_coef" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refine.ls_extinction_coef_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_examples.case 3472 _item_examples.detail "Zachariasen coefficient r* = 0.347 E04" # save_ # save__refine.ls_extinction_coef_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _refine.ls_extinction_coef. ; # _item.name "_refine.ls_extinction_coef_esd" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.ls_extinction_coef" _item_related.function_code associated_value # _item_type.code float # save_ # save__refine.ls_extinction_expression _item_description.description ; A description of or reference to the extinction-correction equation used to apply the data item _refine.ls_extinction_coef. This information must be sufficient to reproduce the extinction-correction factors applied to the structure factors. ; # _item.name "_refine.ls_extinction_expression" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_extinction_expression" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard. ; # save_ # save__refine.ls_extinction_method _item_description.description ; A description of the extinction-correction method applied. This description should include information about the correction method, either 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the Becker-Coppens method, it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian' and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied, the multiple coefficients cannot be contained in *_extinction_coef and must be listed in _refine.details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564. Larson, A. C. (1967). Acta Cryst. 23, 664-665. ; # _item.name "_refine.ls_extinction_method" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_extinction_method" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case "B-C type 2 Gaussian isotropic" # save_ # save__refine.ls_goodness_of_fit_all _item_description.description ; The least-squares goodness-of-fit parameter S for all data after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_all. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflections ; # _item.name "_refine.ls_goodness_of_fit_all" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_goodness_of_fit_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_goodness_of_fit_all_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # save_ # save__refine.ls_goodness_of_fit_all_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _refine.ls_goodness_of_fit_all. ; # _item.name "_refine.ls_goodness_of_fit_all_esd" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.ls_goodness_of_fit_all" _item_related.function_code associated_value # _item_type.code float # save_ # save__refine.ls_goodness_of_fit_obs _item_description.description ; The least-squares goodness-of-fit parameter S for reflection data classified as 'observed' (see _reflns.observed_criterion) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_obs. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflections ; # _item.name "_refine.ls_goodness_of_fit_obs" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_goodness_of_fit_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_goodness_of_fit_obs_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # save_ # save__refine.ls_goodness_of_fit_obs_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _refine.ls_goodness_of_fit_obs. ; # _item.name "_refine.ls_goodness_of_fit_obs_esd" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.ls_goodness_of_fit_obs" _item_related.function_code associated_value # _item_type.code float # save_ # save__refine.ls_hydrogen_treatment _item_description.description " Treatment of hydrogen atoms in the least-squares refinement." # _item.name "_refine.ls_hydrogen_treatment" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_hydrogen_treatment" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail refall "refined all H-atom parameters" refxyz "refined H-atom coordinates only" refU "refined H-atom U's only" noref "no refinement of H-atom parameters" constr "H-atom parameters constrained" mixed "some constrained, some independent" undef "H-atom parameters not defined" # save_ # save__refine.ls_matrix_type _item_description.description " Type of matrix used to accumulate the least-squares derivatives." # _item.name "_refine.ls_matrix_type" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_matrix_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail full full fullcycle "full with fixed elements per cycle" atomblock "block diagonal per atom" userblock "user-defined blocks" diagonal "diagonal elements only" sparse "selected elements only" # save_ # save__refine.ls_number_constraints _item_description.description ; The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags. A general description of constraints may appear in _refine.details. ; # _item.name "_refine.ls_number_constraints" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_number_constraints" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine.ls_number_parameters _item_description.description ; The number of parameters refined in the least-squares process. If possible, this number should include some contribution from the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess. ; # _item.name "_refine.ls_number_parameters" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_number_parameters" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine.ls_number_reflns_all _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. ; # _item.name "_refine.ls_number_reflns_all" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_number_reflns_all" 1000 1000 "_refine.ls_number_reflns_all" 1000 300000 "_refine.ls_number_reflns_all" 300000 300000 # _item_type.code int # save_ # save__refine.ls_number_reflns_obs _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. ; # _item.name "_refine.ls_number_reflns_obs" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_number_reflns" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _pdbx_item.name "_refine.ls_number_reflns_obs" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_refine.ls_number_reflns_obs" _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion (such as sigma cutoffs)" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_number_reflns_obs" 1000 1000 "_refine.ls_number_reflns_obs" 1000 300000 "_refine.ls_number_reflns_obs" 300000 300000 # _item_type.code int # save_ # save__refine.ls_number_reflns_R_free _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ; # _item.name "_refine.ls_number_reflns_R_free" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # _pdbx_item.name "_refine.ls_number_reflns_R_free" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine.ls_number_reflns_R_free" _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion, and that were pre-allocated as the cross-validation test reflections. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_number_reflns_R_free" 40 40 "_refine.ls_number_reflns_R_free" 40 16000 "_refine.ls_number_reflns_R_free" 16000 16000 # save_ # save__refine.ls_number_reflns_R_work _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ; # _item.name "_refine.ls_number_reflns_R_work" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine.ls_number_restraints _item_description.description ; The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Restrained parameters often involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags. A general description of refinement constraints may appear in _refine.details. ; # _item.name "_refine.ls_number_restraints" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_number_restraints" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine.ls_percent_reflns_obs _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. ; # _item.name "_refine.ls_percent_reflns_obs" _item.category_id refine _item.mandatory_code no # _pdbx_item.name "_refine.ls_percent_reflns_obs" _pdbx_item.mandatory_code yes # _item_type.code float # _pdbx_item_description.name "_refine.ls_percent_reflns_obs" _pdbx_item_description.description "The number of reflections that satisfy both resolution limits and observation criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits." # loop_ _item_range.minimum _item_range.maximum 0 0 0 100 100 100 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_percent_reflns_obs" 50 50 "_refine.ls_percent_reflns_obs" 50 100 "_refine.ls_percent_reflns_obs" 100 100 # save_ # save__refine.ls_percent_reflns_R_free _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. ; # _item.name "_refine.ls_percent_reflns_R_free" _item.category_id refine _item.mandatory_code no # _item_type.code float # _pdbx_item.name "_refine.ls_percent_reflns_R_free" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine.ls_percent_reflns_R_free" _pdbx_item_description.description "The percent of reflections that satisfy both resolution limits and observation criterion, and that were pre-allocated as the cross-validation test reflections. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor. In percentage to the overall reflections used for refinement." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_percent_reflns_R_free" 1 1 "_refine.ls_percent_reflns_R_free" 1 12 "_refine.ls_percent_reflns_R_free" 12 12 # save_ # save__refine.ls_R_factor_all _item_description.description ; Residual factor R for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine.ls_R_factor_all" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_R_factor_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_wR_factor_all" _item_related.function_code alternate # _item_type.code float # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_R_factor_all" 0.1 0.1 "_refine.ls_R_factor_all" 0.1 0.3 "_refine.ls_R_factor_all" 0.3 0.3 "_refine.ls_R_factor_all" 0 0 "_refine.ls_R_factor_all" 0 1 "_refine.ls_R_factor_all" 1 1 # save_ # save__refine.ls_R_factor_obs _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine.ls_R_factor_obs" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_R_factor_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _pdbx_item.name "_refine.ls_R_factor_obs" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine.ls_R_factor_obs" _pdbx_item_description.description "Residual factor R for reflections that satisfy the high and low resolution limits and the observed criterion" # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_R_factor_obs" 0.1 0.1 "_refine.ls_R_factor_obs" 0.1 0.3 "_refine.ls_R_factor_obs" 0.3 0.3 # _item_related.related_name "_refine.ls_wR_factor_obs" _item_related.function_code alternate # _item_type.code float # save_ # save__refine.ls_R_factor_R_free _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine.ls_R_factor_R_free" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # loop_ _item_related.related_name _item_related.function_code "_refine.ls_wR_factor_R_free" alternate "_refine.ls_R_factor_R_free_error" associated_error # _item_type.code float # _pdbx_item.name "_refine.ls_R_factor_R_free" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine.ls_R_factor_R_free" _pdbx_item_description.description "Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on pre-allocated cross-validation testing data that were not used in structure solution process" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_R_factor_R_free" 0.1 0.1 "_refine.ls_R_factor_R_free" 0.1 0.4 "_refine.ls_R_factor_R_free" 0.4 0.4 # save_ # save__refine.ls_R_factor_R_free_error _item_description.description ; The estimated error in _refine.ls_R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details. ; # _item.name "_refine.ls_R_factor_R_free_error" _item.category_id refine _item.mandatory_code no # _item_related.related_name "_refine.ls_R_factor_R_free" _item_related.function_code associated_value # _item_type.code float # _pdbx_item.name "_refine.ls_R_factor_R_free_error" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine.ls_R_factor_R_free_error" _pdbx_item_description.description "The estimated error of R-free" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_R_factor_R_free_error" 0.01 0.01 "_refine.ls_R_factor_R_free_error" 0.01 0.03 "_refine.ls_R_factor_R_free_error" 0.03 0.03 # save_ # save__refine.ls_R_factor_R_free_error_details _item_description.description ; Special aspects of the method used to estimated the error in _refine.ls_R_factor_R_free. ; # _item.name "_refine.ls_R_factor_R_free_error_details" _item.category_id refine _item.mandatory_code no # _item_type.code text # save_ # save__refine.ls_R_factor_R_work _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine.ls_R_factor_R_work" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_wR_factor_R_work" _item_related.function_code alternate # _item_type.code float # _pdbx_item.name "_refine.ls_R_factor_R_work" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine.ls_R_factor_R_work" _pdbx_item_description.description "Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on working data, i.e. the data used in calculating the structural model throughout the structure solution and refinement process" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.ls_R_factor_R_work" 0.1 0.1 "_refine.ls_R_factor_R_work" 0.1 0.3 "_refine.ls_R_factor_R_work" 0.3 0.3 # save_ # save__refine.ls_R_Fsqd_factor_obs _item_description.description ; Residual factor R(Fsqd) for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the squares of the observed and calculated structure-factor amplitudes. sum|F~obs~^2^ - F~calc~^2^| R(Fsqd) = --------------------------- sum|F~obs~^2^| F~obs~^2^ = squares of the observed structure-factor amplitudes F~calc~^2^ = squares of the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine.ls_R_Fsqd_factor_obs" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_R_Fsqd_factor" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine.ls_R_I_factor_obs _item_description.description ; Residual factor R(I) for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the estimated reflection intensities. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum|I~obs~ - I~calc~| R(I) = --------------------- sum|I~obs~| I~obs~ = the net observed intensities I~calc~ = the net calculated intensities sum is taken over the specified reflections ; # _item.name "_refine.ls_R_I_factor_obs" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_R_I_factor" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine.ls_redundancy_reflns_all _item_description.description ; The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low to the number of crystallographically unique reflections that satisfy the same limits. ; # _item.name "_refine.ls_redundancy_reflns_all" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine.ls_redundancy_reflns_obs _item_description.description ; The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy the same limits. ; # _item.name "_refine.ls_redundancy_reflns_obs" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine.ls_restrained_S_all _item_description.description ; The least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_all. ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) N~restr~ = the number of restraints (see _refine.ls_number_restraints) N~param~ = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraints ; # _item.name "_refine.ls_restrained_S_all" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_restrained_S_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine.ls_restrained_S_obs _item_description.description ; The least-squares goodness-of-fit parameter S' for reflection data classified as observed (see _reflns.observed_criterion) after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_obs. ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) N~restr~ = the number of restraints (see _refine.ls_number_restraints) N~param~ = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraints ; # _item.name "_refine.ls_restrained_S_obs" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_restrained_S_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine.ls_shift_over_esd_max _item_description.description ; The largest ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation). ; # _item.name "_refine.ls_shift_over_esd_max" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_shift/esd_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine.ls_shift_over_esd_mean _item_description.description ; The average ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation). ; # _item.name "_refine.ls_shift_over_esd_mean" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_shift/esd_mean" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine.ls_structure_factor_coef _item_description.description ; Structure-factor coefficient |F|, F^2^ or I used in the least- squares refinement process. ; # _item.name "_refine.ls_structure_factor_coef" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_structure_factor_coef" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail F "structure-factor magnitude" Fsqd "structure factor squared" Inet "net intensity" # save_ # save__refine.ls_weighting_details _item_description.description ; A description of special aspects of the weighting scheme used in least-squares refinement. Used to describe the weighting when the value of _refine.ls_weighting_scheme is specified as 'calc'. ; # _item.name "_refine.ls_weighting_details" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_weighting_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # _item_examples.case ; Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. ; # save_ # save__refine.ls_weighting_scheme _item_description.description ; The weighting scheme applied in the least-squares process. The standard code may be followed by a description of the weight (but see _refine.ls_weighting_details for a preferred approach). ; # _item.name "_refine.ls_weighting_scheme" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_weighting_scheme" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sigma "based on measured e.s.d.'s" unit "unit or no weights applied" calc "calculated weights applied" # save_ # save__refine.ls_wR_factor_all _item_description.description ; Weighted residual factor wR for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections ; # _item.name "_refine.ls_wR_factor_all" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_wR_factor_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_R_factor_all" _item_related.function_code alternate # _item_type.code float # save_ # save__refine.ls_wR_factor_obs _item_description.description ; Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections ; # _item.name "_refine.ls_wR_factor_obs" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine_ls_wR_factor_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_R_factor_obs" _item_related.function_code alternate # _item_type.code float # save_ # save__refine.ls_wR_factor_R_free _item_description.description ; Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections ; # _item.name "_refine.ls_wR_factor_R_free" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_R_factor_R_free" _item_related.function_code alternate # _item_type.code float # save_ # save__refine.ls_wR_factor_R_work _item_description.description ; Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections ; # _item.name "_refine.ls_wR_factor_R_work" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine.ls_R_factor_R_work" _item_related.function_code alternate # _item_type.code float # save_ # save__refine.occupancy_max _item_description.description " The maximum value for occupancy found in the coordinate set." # _item.name "_refine.occupancy_max" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine.occupancy_min _item_description.description " The minimum value for occupancy found in the coordinate set." # _item.name "_refine.occupancy_min" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine.solvent_model_details _item_description.description " Special aspects of the solvent model used during refinement." # _item.name "_refine.solvent_model_details" _item.category_id refine _item.mandatory_code no # _item_type.code text # save_ # save__refine.solvent_model_param_bsol _item_description.description ; The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms. This is one of the two parameters (the other is _refine.solvent_model_param_ksol) in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268. ; # _item.name "_refine.solvent_model_param_bsol" _item.category_id refine _item.mandatory_code no # _item_type.code float # _pdbx_item_description.name "_refine.solvent_model_param_bsol" _pdbx_item_description.description "The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.solvent_model_param_bsol" 5 5 "_refine.solvent_model_param_bsol" 5 300 "_refine.solvent_model_param_bsol" 300 300 # save_ # save__refine.solvent_model_param_ksol _item_description.description ; The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute. This is one of the two parameters (the other is _refine.solvent_model_param_bsol) in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268. ; # _item.name "_refine.solvent_model_param_ksol" _item.category_id refine _item.mandatory_code no # _item_type.code float # _pdbx_item_description.name "_refine.solvent_model_param_ksol" _pdbx_item_description.description "The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.solvent_model_param_ksol" 0.1 0.1 "_refine.solvent_model_param_ksol" 0.1 1 "_refine.solvent_model_param_ksol" 1 1 # save_ # save_refine_analyze _category.description ; Data items in the REFINE_ANALYZE category record details about the refined structure that are often used to analyze the refinement and assess its quality. A given computer program may or may not produce values corresponding to these data names. ; _category.id refine_analyze _category.mandatory_code no # loop_ _category_key.name "_refine_analyze.entry_id" "_refine_analyze.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _refine_analyze.entry_id _refine_analyze.pdbx_refine_id _refine_analyze.Luzzati_coordinate_error_obs _refine_analyze.Luzzati_d_res_low_obs 5HVP 'X-RAY DIFFRACTION' 0.056 2.51 ; # save_ # save__refine_analyze.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_refine_analyze.entry_id" _item.category_id refine_analyze _item.mandatory_code yes # save_ # save__refine_analyze.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine_analyze.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine_analyze.pdbx_refine_id" _item.category_id refine_analyze _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_refine_analyze.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # save_ # save__refine_analyze.Luzzati_coordinate_error_free _item_description.description ; The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. ; # _item.name "_refine_analyze.Luzzati_coordinate_error_free" _item.category_id refine_analyze _item.mandatory_code no # _pdbx_item_description.name "_refine_analyze.Luzzati_coordinate_error_free" _pdbx_item_description.description "The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections treated as a test set during refinement." # _item_type.code float # _item_units.code angstroms # save_ # save__refine_analyze.Luzzati_coordinate_error_obs _item_description.description ; The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. ; # _item.name "_refine_analyze.Luzzati_coordinate_error_obs" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _pdbx_item_description.name "_refine_analyze.Luzzati_coordinate_error_obs" _pdbx_item_description.description "The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed" # save_ # save__refine_analyze.Luzzati_d_res_low_free _item_description.description ; The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. ; # _item.name "_refine_analyze.Luzzati_d_res_low_free" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__refine_analyze.Luzzati_d_res_low_obs _item_description.description ; The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. ; # _item.name "_refine_analyze.Luzzati_d_res_low_obs" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _pdbx_item_description.name "_refine_analyze.Luzzati_d_res_low_obs" _pdbx_item_description.description "The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as observed." # save_ # save__refine_analyze.Luzzati_sigma_a_free _item_description.description ; The value of sigma~a~ used in constructing the Luzzati plot for the reflections treated as a test set during refinement. Details of the estimation of sigma~a~ can be specified in _refine_analyze.Luzzati_sigma_a_free_details. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. ; # _item.name "_refine_analyze.Luzzati_sigma_a_free" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__refine_analyze.Luzzati_sigma_a_free_details _item_description.description ; Details of the estimation of sigma~a~ for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. ; # _item.name "_refine_analyze.Luzzati_sigma_a_free_details" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code text # save_ # save__refine_analyze.Luzzati_sigma_a_obs _item_description.description ; The value of sigma~a~ used in constructing the Luzzati plot for reflections classified as observed. Details of the estimation of sigma~a~ can be specified in _refine_analyze.Luzzati_sigma_a_obs_details. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. ; # _item.name "_refine_analyze.Luzzati_sigma_a_obs" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _pdbx_item_description.name "_refine_analyze.Luzzati_sigma_a_obs" _pdbx_item_description.description "The value of sigma~a~ used in constructing the Luzzati plot for reflections classified as observed." # save_ # save__refine_analyze.Luzzati_sigma_a_obs_details _item_description.description ; Special aspects of the estimation of sigma~a~ for the reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. ; # _item.name "_refine_analyze.Luzzati_sigma_a_obs_details" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code text # save_ # save__refine_analyze.number_disordered_residues _item_description.description ; The number of discretely disordered residues in the refined model. ; # _item.name "_refine_analyze.number_disordered_residues" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # save_ # save__refine_analyze.occupancy_sum_hydrogen _item_description.description ; The sum of the occupancies of the hydrogen atoms in the refined model. ; # _item.name "_refine_analyze.occupancy_sum_hydrogen" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # save_ # save__refine_analyze.occupancy_sum_non_hydrogen _item_description.description ; The sum of the occupancies of the non-hydrogen atoms in the refined model. ; # _item.name "_refine_analyze.occupancy_sum_non_hydrogen" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # save_ # save__refine_analyze.RG_d_res_high _item_description.description ; The value of the high-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in _refine_analyze.RG_work and _refine_analyze.RG_free. Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. ; # _item.name "_refine_analyze.RG_d_res_high" _item.category_id refine_analyze _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__refine_analyze.RG_d_res_low _item_description.description ; The value of the low-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in _refine_analyze.RG_work and _refine_analyze.RG_free. Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. ; # _item.name "_refine_analyze.RG_d_res_low" _item.category_id refine_analyze _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__refine_analyze.RG_free _item_description.description ; The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by _refine_analyze.RG_d_res_high and _refine_analyze.RG_d_res_low for the free R set of reflections that were excluded from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. ; # _item.name "_refine_analyze.RG_free" _item.category_id refine_analyze _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine_analyze.RG_work _item_description.description ; The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by _refine_analyze.RG_d_res_high and _refine_analyze.RG_d_res_low and for those reflections included in the working set when a free R set of reflections is omitted from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. ; # _item.name "_refine_analyze.RG_work" _item.category_id refine_analyze _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine_analyze.RG_free_work_ratio _item_description.description ; The observed ratio of RGfree to RGwork. The expected RG ratio is the value that should be achievable at the end of a structure refinement when only random uncorrelated errors exist in the data and the model provided that the observations are properly weighted. When compared with the observed RG ratio it may indicate that a structure has not reached convergence or a model has been over-refined with no corresponding improvement in the model. In an unrestrained refinement, the ratio of RGfree to RGwork with only random uncorrelated errors at convergence depends only on the number of reflections and the number of parameters according to sqrt[(f + m) / (f - m) ] where f = the number of included structure amplitudes and target distances, and m = the number of parameters being refined. In the restrained case, RGfree is calculated from a random selection of residuals including both structure amplitudes and restraints. When restraints are included in the refinement, the RG ratio requires a term for the contribution to the minimized residual at convergence, D~restr~, due to those restraints: D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i] where r is the number of geometrical, displacement-parameter and other restraints H is the (m,m) normal matrix given by A^t.W.A W is the (n,n) symmetric weight matrix of the included observations A is the least-squares design matrix of derivatives of order (n,m) a_i is the ith row of A Then the expected RGratio becomes sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ] There is no data name for the expected value of RGfree/RGwork yet. Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998). Acta Cryst. D54, 547-557. ; # _item.name "_refine_analyze.RG_free_work_ratio" _item.category_id refine_analyze _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save_refine_B_iso _category.description ; Data items in the REFINE_B_ISO category record details about the treatment of isotropic B factors (displacement parameters) during refinement. ; _category.id refine_B_iso _category.mandatory_code no # loop_ _category_key.name "_refine_B_iso.class" "_refine_B_iso.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _refine_B_iso.pdbx_refine_id _refine_B_iso.class _refine_B_iso.treatment 'X-RAY DIFFRACTION' 'protein' isotropic 'X-RAY DIFFRACTION' 'solvent' isotropic 'X-RAY DIFFRACTION' 'inhibitor' isotropic ; # save_ # save__refine_B_iso.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine_B_iso.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine_B_iso.pdbx_refine_id" _item.category_id refine_B_iso _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_refine_B_iso.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # save_ # save__refine_B_iso.class _item_description.description ; A class of atoms treated similarly for isotropic B-factor (displacement-parameter) refinement. ; # _item.name "_refine_B_iso.class" _item.category_id refine_B_iso _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case all protein solvent "sugar-phosphate backbone" # save_ # save__refine_B_iso.details _item_description.description ; A description of special aspects of the isotropic B-factor (displacement-parameter) refinement for the class of atoms described in _refine_B_iso.class. ; # _item.name "_refine_B_iso.details" _item.category_id refine_B_iso _item.mandatory_code no # _item_type.code text # _item_examples.case ; The temperature factors of atoms in the side chain of Arg 92 were held fixed due to unstable behavior in refinement. ; # save_ # save__refine_B_iso.treatment _item_description.description ; The treatment of isotropic B-factor (displacement-parameter) refinement for a class of atoms defined in _refine_B_iso.class. ; # _item.name "_refine_B_iso.treatment" _item.category_id refine_B_iso _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value fixed isotropic anisotropic # save_ # save__refine_B_iso.value _item_description.description ; The value of the isotropic B factor (displacement parameter) assigned to a class of atoms defined in _refine_B_iso.class. Meaningful only for atoms with fixed isotropic B factors. ; # _item.name "_refine_B_iso.value" _item.category_id refine_B_iso _item.mandatory_code no # _item_type.code float # _item_units.code angstroms_squared # save_ # save_refine_funct_minimized _category.description ; Data items in the REFINE_FUNCT_MINIMIZED category record details about the individual terms of the function minimized during refinement. ; _category.id refine_funct_minimized _category.mandatory_code no # loop_ _category_key.name "_refine_funct_minimized.type" "_refine_funct_minimized.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. ; _category_examples.case ; loop_ _refine_funct_minimized.pdbx_refine_id _refine_funct_minimized.type _refine_funct_minimized.number_terms _refine_funct_minimized.residual 'X-RAY DIFFRACTION' 'sum(W*Delta(Amplitude)^2' 3009 1621.3 'X-RAY DIFFRACTION' 'sum(W*Delta(Plane+Rigid)^2' 85 56.68 'X-RAY DIFFRACTION' 'sum(W*Delta(Distance)^2' 1219 163.59 'X-RAY DIFFRACTION' 'sum(W*Delta(U-tempfactors)^2' 1192 69.338 ; # save_ # save__refine_funct_minimized.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine_funct_minimized.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine_funct_minimized.pdbx_refine_id" _item.category_id refine_funct_minimized _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_refine_funct_minimized.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # save_ # save__refine_funct_minimized.number_terms _item_description.description ; The number of observations in this term. For example, if the term is a residual of the X-ray intensities, this item would contain the number of reflections used in the refinement. ; # _item.name "_refine_funct_minimized.number_terms" _item.category_id refine_funct_minimized _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine_funct_minimized.residual _item_description.description ; The residual for this term of the function that was minimized during the refinement. ; # _item.name "_refine_funct_minimized.residual" _item.category_id refine_funct_minimized _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine_funct_minimized.type _item_description.description " The type of the function being minimized." # _item.name "_refine_funct_minimized.type" _item.category_id refine_funct_minimized _item.mandatory_code yes # _item_type.code line # save_ # save__refine_funct_minimized.weight _item_description.description ; The weight applied to this term of the function that was minimized during the refinement. ; # _item.name "_refine_funct_minimized.weight" _item.category_id refine_funct_minimized _item.mandatory_code no # _item_type.code float # save_ # save__refine.pdbx_R_complete _item_description.description ; The crystallographic reliability index Rcomplete for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003 ; # _item.name "_refine.pdbx_R_complete" _item.category_id refine _item.mandatory_code no # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 1.0 1.0 1.0 # _item_type.code float # _pdbx_item_description.name "_refine.pdbx_R_complete" _pdbx_item_description.description "Crystallographic reliability index Rcomplete" # save_ # save_refine_hist _category.description ; Data items in the REFINE_HIST category record details about the steps during the refinement of the structure. These data items are not meant to be as thorough a description of the refinement as is provided for the final model in other categories; rather, these data items provide a mechanism for sketching out the progress of the refinement, supported by a small set of representative statistics. ; _category.id refine_hist _category.mandatory_code no # loop_ _category_key.name "_refine_hist.cycle_id" "_refine_hist.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. ; _category_examples.case ; _refine_hist.cycle_id C134 _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.d_res_high 1.85 _refine_hist.d_res_low 20.0 _refine_hist.number_atoms_solvent 217 _refine_hist.number_atoms_total 808 _refine_hist.number_reflns_all 6174 _refine_hist.number_reflns_obs 4886 _refine_hist.number_reflns_R_free 476 _refine_hist.number_reflns_R_work 4410 _refine_hist.R_factor_all .265 _refine_hist.R_factor_obs .195 _refine_hist.R_factor_R_free .274 _refine_hist.R_factor_R_work .160 _refine_hist.details ; Add majority of solvent molecules. B factors refined by group. Continued to remove misplaced water molecules. ; ; # save_ # save__refine_hist.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine_hist.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine_hist.pdbx_refine_id" _item.category_id refine_hist _item.mandatory_code yes # _item_type.code line # save_ # save__refine_hist.cycle_id _item_description.description ; The value of _refine_hist.cycle_id must uniquely identify a record in the REFINE_HIST list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_refine_hist.cycle_id" _item.category_id refine_hist _item.mandatory_code yes # _item_type.code code # save_ # save__refine_hist.details _item_description.description ; A description of special aspects of this cycle of the refinement process. ; # _item.name "_refine_hist.details" _item.category_id refine_hist _item.mandatory_code no # _item_type.code text # _item_examples.case ; Residues 13-17 fit and added to model; substantial rebuilding of loop containing residues 43-48; addition of first atoms to solvent model; ten cycles of Prolsq refinement. ; # save_ # save__refine_hist.d_res_high _item_description.description ; The lowest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the highest resolution. ; # _item.name "_refine_hist.d_res_high" _item.category_id refine_hist _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__refine_hist.d_res_low _item_description.description ; The highest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the lowest resolution. ; # _item.name "_refine_hist.d_res_low" _item.category_id refine_hist _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__refine_hist.number_atoms_solvent _item_description.description ; The number of solvent atoms that were included in the model at this cycle of the refinement. ; # _item.name "_refine_hist.number_atoms_solvent" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_solvent" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_hist.number_atoms_total _item_description.description ; The total number of atoms that were included in the model at this cycle of the refinement. ; # _item.name "_refine_hist.number_atoms_total" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_total" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_hist.number_reflns_all _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. ; # _item.name "_refine_hist.number_reflns_all" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine_hist.number_reflns_obs _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion. ; # _item.name "_refine_hist.number_reflns_obs" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine_hist.number_reflns_R_free _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ; # _item.name "_refine_hist.number_reflns_R_free" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine_hist.number_reflns_R_work _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ; # _item.name "_refine_hist.number_reflns_R_work" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine_hist.R_factor_all _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine_hist.R_factor_all" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine_hist.R_factor_obs _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine_hist.R_factor_obs" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine_hist.R_factor_R_free _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine_hist.R_factor_R_free" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine_hist.R_factor_R_work _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine_hist.R_factor_R_work" _item.category_id refine_hist _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save_refine_ls_restr _category.description ; Data items in the REFINE_LS_RESTR category record details about the restraints applied to various classes of parameters during the least-squares refinement. ; _category.id refine_ls_restr _category.mandatory_code no # loop_ _category_key.name "_refine_ls_restr.type" "_refine_ls_restr.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.type _refine_ls_restr.dev_ideal_target _refine_ls_restr.dev_ideal _refine_ls_restr.number _refine_ls_restr.criterion _refine_ls_restr.rejects 'X-RAY DIFFRACTION' 'bond_d' 0.020 0.018 1654 '> 2\s' 22 'X-RAY DIFFRACTION' 'angle_d' 0.030 0.038 2246 '> 2\s' 139 'X-RAY DIFFRACTION' 'planar_d' 0.040 0.043 498 '> 2\s' 21 'X-RAY DIFFRACTION' 'planar' 0.020 0.015 270 '> 2\s' 1 'X-RAY DIFFRACTION' 'chiral' 0.150 0.177 278 '> 2\s' 2 'X-RAY DIFFRACTION' 'singtor_nbd' 0.500 0.216 582 '> 2\s' 0 'X-RAY DIFFRACTION' 'multtor_nbd' 0.500 0.207 419 '> 2\s' 0 'X-RAY DIFFRACTION' 'xyhbond_nbd' 0.500 0.245 149 '> 2\s' 0 'X-RAY DIFFRACTION' 'planar_tor' 3.0 2.6 203 '> 2\s' 9 'X-RAY DIFFRACTION' 'staggered_tor' 15.0 17.4 298 '> 2\s' 31 'X-RAY DIFFRACTION' 'orthonormal_tor' 20.0 18.1 12 '> 2\s' 1 ; # save_ # save__refine_ls_restr.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine_ls_restr.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine_ls_restr.pdbx_refine_id" _item.category_id refine_ls_restr _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_refine_ls_restr.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # save_ # save__refine_ls_restr.criterion _item_description.description ; A criterion used to define a parameter value that deviates significantly from its ideal value in the model obtained by restrained least-squares refinement. ; # _item.name "_refine_ls_restr.criterion" _item.category_id refine_ls_restr _item.mandatory_code no # _item_type.code text # _item_examples.case "> 3\s" # save_ # save__refine_ls_restr.dev_ideal _item_description.description ; For the given parameter type, the root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. For instance, bond distances may deviate by 0.018 \%A (r.m.s.) from ideal values in the current model. ; # _item.name "_refine_ls_restr.dev_ideal" _item.category_id refine_ls_restr _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine_ls_restr.dev_ideal_target _item_description.description ; For the given parameter type, the target root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. ; # _item.name "_refine_ls_restr.dev_ideal_target" _item.category_id refine_ls_restr _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refine_ls_restr.number _item_description.description ; The number of parameters of this type subjected to restraint in least-squares refinement. ; # _item.name "_refine_ls_restr.number" _item.category_id refine_ls_restr _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine_ls_restr.rejects _item_description.description ; The number of parameters of this type that deviate from ideal values by more than the amount defined in _refine_ls_restr.criterion in the model obtained by restrained least-squares refinement. ; # _item.name "_refine_ls_restr.rejects" _item.category_id refine_ls_restr _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine_ls_restr.type _item_description.description ; The type of the parameter being restrained. Explicit sets of data values are provided for the programs PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with RESTRAIN_). As computer programs change, these data values are given as examples, not as an enumeration list. Computer programs that convert a data block to a refinement table will expect the exact form of the data values given here to be used. ; # loop_ _item.name _item.category_id _item.mandatory_code "_refine_ls_restr.type" refine_ls_restr yes "_refine_ls_restr_type.type" refine_ls_restr_type yes # _item_linked.child_name "_refine_ls_restr_type.type" _item_linked.parent_name "_refine_ls_restr.type" # _item_type.code line # _pdbx_item.name "_refine_ls_restr.type" _pdbx_item.mandatory_code no # loop_ _item_examples.case _item_examples.detail p_bond_d "bond distance" p_angle_d "bond angle expressed as a distance" p_planar_d "planar 1,4 distance" p_xhbond_d "X-H bond distance" p_xhangle_d "X-H bond angle expressed as a distance" p_hydrog_d "hydrogen distance" p_special_d "special distance" p_planar planes p_chiral "chiral centres" p_singtor_nbd "single-torsion non-bonded contact" p_multtor_nbd "multiple-torsion non-bonded contact" p_xyhbond_nbd "possible (X...Y) hydrogen bond" p_xhyhbond_nbd "possible (X-H...Y) hydrogen bond" p_special_tor "special torsion angle" p_planar_tor "planar torsion angle" p_staggered_tor "staggered torsion angle" p_orthonormal_tor "orthonormal torsion angle" p_mcbond_it "main-chain bond isotropic displacement parameter" p_mcangle_it "main-chain angle isotropic displacement parameter" p_scbond_it "side-chain bond isotropic displacement parameter" p_scangle_it "side-chain angle isotropic displacement parameter" p_xhbond_it "X-H bond isotropic displacement parameter" p_xhangle_it "X-H angle isotropic displacement parameter" p_special_it "special isotropic displacement parameter" "RESTRAIN_Distances < 2.12" ; The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range less than 2.12 angstroms. ; "RESTRAIN_Distances 2.12 < D < 2.625" ; The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range 2.12 - 2.625 angstroms. ; "RESTRAIN_Distances > 2.625" ; The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range greater than 2.625 angstroms. ; "RESTRAIN_Peptide Planes" ; The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for peptide planes. ; "RESTRAIN_Ring and other planes" ; The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for rings and planes other than peptide planes. ; "RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4" . "RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6" . "RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0" . "RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2" . "RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4" . "RESTRAIN_rms diffs for Uiso atoms at dist >2.4" . # save_ # save__refine_ls_restr.weight _item_description.description ; The weighting value applied to this type of restraint in the least-squares refinement. ; # _item.name "_refine_ls_restr.weight" _item.category_id refine_ls_restr _item.mandatory_code no # _item_type.code float # save_ # save_refine_ls_restr_ncs _category.description ; Data items in the REFINE_LS_RESTR_NCS category record details about the restraints applied to atom positions in domains related by noncrystallographic symmetry during least-squares refinement, and also about the deviation of the restrained atomic parameters at the end of the refinement. It is expected that these values will only be reported once for each set of restrained domains. ; _category.id refine_ls_restr_ncs _category.mandatory_code no # _category_key.name "_refine_ls_restr_ncs.pdbx_ordinal" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on laboratory records for the collagen-like peptide, HYP-. ; _category_examples.case ; _refine_ls_restr_ncs.pdbx_ordinal 1 _refine_ls_restr_ncs.dom_id d2 _refine_ls_restr_ncs.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_ls_restr_ncs.pdbx_ens_id 1 _refine_ls_restr_ncs.pdbx_asym_id A _refine_ls_restr_ncs.pdbx_type 'medium positional' _refine_ls_restr_ncs.weight_position 300.0 _refine_ls_restr_ncs.weight_B_iso 2.0 _refine_ls_restr_ncs.rms_dev_position 0.09 _refine_ls_restr_ncs.rms_dev_B_iso 0.16 _refine_ls_restr_ncs.ncs_model_details ; NCS restraint for pseudo-twofold symmetry between domains d1 and d2. Position weight coefficient given in Kcal/(mol \%A^2^) and isotropic B weight coefficient given in \%A^2^. ; ; # save_ # save__refine_ls_restr_ncs.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine_ls_restr_ncs.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine_ls_restr_ncs.pdbx_refine_id" _item.category_id refine_ls_restr_ncs _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_refine_ls_restr_ncs.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # save_ # save__refine_ls_restr_ncs.dom_id _item_description.description ; This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category. ; # _item.name "_refine_ls_restr_ncs.dom_id" _item.category_id refine_ls_restr_ncs _item.mandatory_code yes # _item_type.code code # _pdbx_item_description.name "_refine_ls_restr_ncs.dom_id" _pdbx_item_description.description "Identifier for the domains in an ensemble of domains related by one or more non-crystallographic symmetry operators" # save_ # save__refine_ls_restr_ncs.ncs_model_details _item_description.description ; Special aspects of the manner in which noncrystallographic restraints were applied to atomic parameters in the domain specified by _refine_ls_restr_ncs.dom_id and equivalent atomic parameters in the domains against which it was restrained. ; # _item.name "_refine_ls_restr_ncs.ncs_model_details" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # _item_type.code text # save_ # save__refine_ls_restr_ncs.rms_dev_B_iso _item_description.description ; The root-mean-square deviation in equivalent isotropic displacement parameters in the domain specified by _refine_ls_restr_ncs.dom_id and in the domains against which it was restrained. ; # _item.name "_refine_ls_restr_ncs.rms_dev_B_iso" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms_squared # save_ # save__refine_ls_restr_ncs.rms_dev_position _item_description.description ; The root-mean-square deviation in equivalent atom positions in the domain specified by _refine_ls_restr_ncs.dom_id and in the domains against which it was restrained. ; # _item.name "_refine_ls_restr_ncs.rms_dev_position" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # _pdbx_item_description.name "_refine_ls_restr_ncs.rms_dev_position" _pdbx_item_description.description "The root-mean-square deviation in equivalent atom positions in the specified domain" # save_ # save__refine_ls_restr_ncs.weight_B_iso _item_description.description ; The value of the weighting coefficient used in noncrystallographic symmetry restraint of isotropic displacement parameters in the domain specified by _refine_ls_restr_ncs.dom_id to equivalent isotropic displacement parameters in the domains against which it was restrained. ; # _item.name "_refine_ls_restr_ncs.weight_B_iso" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # _item_type.code float # save_ # save__refine_ls_restr_ncs.weight_position _item_description.description ; The value of the weighting coefficient used in noncrystallographic symmetry restraint of atom positions in the domain specified by _refine_ls_restr_ncs.dom_id to equivalent atom positions in the domains against which it was restrained. ; # _item.name "_refine_ls_restr_ncs.weight_position" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # _item_type.code float # save_ # save_refine_ls_restr_type _category.description ; Data items in the REFINE_LS_RESTR_TYPE category record details about the restraint types used in the least-squares refinement. ; _category.id refine_ls_restr_type _category.mandatory_code no # _category_key.name "_refine_ls_restr_type.type" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. ; _category_examples.case ; loop_ _refine_ls_restr.type _refine_ls_restr.number _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target 'RESTRAIN_Distances < 2.12' 509 0.005 0.022 'RESTRAIN_Distances 2.12 < D < 2.625' 671 0.016 0.037 'RESTRAIN_Distances > 2.625' 39 0.034 0.043 'RESTRAIN_Peptide Planes' 59 0.002 0.010 'RESTRAIN_Ring and other planes' 26 0.014 0.010 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' 212 0.106 . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' 288 0.101 . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' 6 0.077 . 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' 10 0.114 . 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' 215 0.119 . 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' 461 0.106 . loop_ _refine_ls_restr_type.type _refine_ls_restr_type.distance_cutoff_low _refine_ls_restr_type.distance_cutoff_high 'RESTRAIN_Distances < 2.12' . 2.12 'RESTRAIN_Distances 2.12 < D < 2.625' 2.12 2.625 'RESTRAIN_Distances > 2.625' 2.625 . 'RESTRAIN_Peptide Planes' . . 'RESTRAIN_Ring and other planes' . . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' 1.2 1.4 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' 1.4 1.6 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' 1.8 2.0 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' 2.0 2.2 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' 2.2 2.4 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' 2.4 . ; # save_ # save__refine_ls_restr_type.distance_cutoff_high _item_description.description ; The upper limit in angstroms of the distance range applied to the current restraint type. ; # _item.name "_refine_ls_restr_type.distance_cutoff_high" _item.category_id refine_ls_restr_type _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__refine_ls_restr_type.distance_cutoff_low _item_description.description ; The lower limit in angstroms of the distance range applied to the current restraint type. ; # _item.name "_refine_ls_restr_type.distance_cutoff_low" _item.category_id refine_ls_restr_type _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__refine_ls_restr_type.type _item_description.description ; This data item is a pointer to _refine_ls_restr.type in the REFINE_LS_RESTR category. ; # _item.name "_refine_ls_restr_type.type" _item.category_id refine_ls_restr_type _item.mandatory_code yes # _item_type.code line # save_ # save_refine_ls_shell _category.description ; Data items in the REFINE_LS_SHELL category record details about the results of the least-squares refinement broken down into shells of resolution. ; _category.id refine_ls_shell _category.mandatory_code no # loop_ _category_key.name "_refine_ls_shell.d_res_high" "_refine_ls_shell.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _refine_ls_shell.pdbx_refine_id _refine_ls_shell.d_res_low _refine_ls_shell.d_res_high _refine_ls_shell.number_reflns_obs _refine_ls_shell.R_factor_obs 'X-RAY DIFFRACTION' 8.00 4.51 1226 0.196 'X-RAY DIFFRACTION' 4.51 3.48 1679 0.146 'X-RAY DIFFRACTION' 3.48 2.94 2014 0.160 'X-RAY DIFFRACTION' 2.94 2.59 2147 0.182 'X-RAY DIFFRACTION' 2.59 2.34 2127 0.193 'X-RAY DIFFRACTION' 2.34 2.15 2061 0.203 'X-RAY DIFFRACTION' 2.15 2.00 1647 0.188 ; # save_ # save__refine_ls_shell.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine_ls_shell.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine_ls_shell.pdbx_refine_id" _item.category_id refine_ls_shell _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_refine_ls_shell.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # save_ # save__refine_ls_shell.d_res_high _item_description.description ; The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. ; # _item.name "_refine_ls_shell.d_res_high" _item.category_id refine_ls_shell _item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _pdbx_item.name "_refine_ls_shell.d_res_high" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.d_res_high" _pdbx_item_description.description "Within the indicated shell, The smaller value for the interplanar spacings, in angstroms." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.d_res_high" 0.5 0.5 "_refine_ls_shell.d_res_high" 0.5 8 "_refine_ls_shell.d_res_high" 8 8 # save_ # save__refine_ls_shell.d_res_low _item_description.description ; The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. ; # _item.name "_refine_ls_shell.d_res_low" _item.category_id refine_ls_shell _item.mandatory_code no # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _pdbx_item.name "_refine_ls_shell.d_res_low" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.d_res_low" _pdbx_item_description.description "Within the indicated shell, The larger value for the interplanar spacings, in angstroms." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.d_res_low" 0.5 0.5 "_refine_ls_shell.d_res_low" 0.5 10 "_refine_ls_shell.d_res_low" 10 10 # save_ # save__refine_ls_shell.number_reflns_all _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. ; # _item.name "_refine_ls_shell.number_reflns_all" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine_ls_shell.number_reflns_obs _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. ; # _item.name "_refine_ls_shell.number_reflns_obs" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.number_reflns_obs" 5 5 "_refine_ls_shell.number_reflns_obs" 5 20000 "_refine_ls_shell.number_reflns_obs" 20000 20000 # save_ # save__refine_ls_shell.number_reflns_R_free _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ; # _item.name "_refine_ls_shell.number_reflns_R_free" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # _pdbx_item.name "_refine_ls_shell.number_reflns_R_free" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.number_reflns_R_free" _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, and that were used pre-allocated as the cross-validation test reflections before a structure solution process. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.number_reflns_R_free" 1 1 "_refine_ls_shell.number_reflns_R_free" 1 2000 "_refine_ls_shell.number_reflns_R_free" 2000 2000 # save_ # save__refine_ls_shell.number_reflns_R_work _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ; # _item.name "_refine_ls_shell.number_reflns_R_work" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code int # _pdbx_item.name "_refine_ls_shell.number_reflns_R_work" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.number_reflns_R_work" _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, used throughout structural solution and refinement, i.e. the data for R-work calculation." # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.number_reflns_R_work" 5 5 "_refine_ls_shell.number_reflns_R_work" 5 20000 "_refine_ls_shell.number_reflns_R_work" 20000 20000 # save_ # save__refine_ls_shell.percent_reflns_obs _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. ; # _item.name "_refine_ls_shell.percent_reflns_obs" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code float # _pdbx_item.name "_refine_ls_shell.percent_reflns_obs" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.percent_reflns_obs" _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.percent_reflns_obs" 20 20 "_refine_ls_shell.percent_reflns_obs" 20 100 "_refine_ls_shell.percent_reflns_obs" 100 100 # save_ # save__refine_ls_shell.percent_reflns_R_free _item_description.description ; The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the reflection limits. ; # _item.name "_refine_ls_shell.percent_reflns_R_free" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code float # _pdbx_item.name "_refine_ls_shell.percent_reflns_R_free" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.percent_reflns_R_free" _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, and that were used pre-allocated as the cross-validation test reflections before a structure solution process. These data were not used in the structure solution and refinement process and were used to calculate the 'free' R factor. In percentage to the overall reflections used for refinement." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.percent_reflns_R_free" 1 1 "_refine_ls_shell.percent_reflns_R_free" 1 12 "_refine_ls_shell.percent_reflns_R_free" 12 12 # save_ # save__refine_ls_shell.R_factor_all _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine_ls_shell.R_factor_all" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine_ls_shell.wR_factor_all" _item_related.function_code alternate # _item_type.code float # save_ # save__refine_ls_shell.R_factor_obs _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine_ls_shell.R_factor_obs" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine_ls_shell.wR_factor_obs" _item_related.function_code alternate # _item_type.code float # save_ # save__refine_ls_shell.R_factor_R_free_error _item_description.description ; The estimated error in _refine_ls_shell.R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details. ; # _item.name "_refine_ls_shell.R_factor_R_free_error" _item.category_id refine_ls_shell _item.mandatory_code no # _item_related.related_name "_refine_ls_shell.R_factor_R_free" _item_related.function_code associated_value # _item_type.code float # _pdbx_item.name "_refine_ls_shell.R_factor_R_free_error" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.R_factor_R_free_error" _pdbx_item_description.description "Within the indicated shell, the estimated error of R-free" # save_ # save__refine_ls_shell.R_factor_R_work _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine_ls_shell.R_factor_R_work" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine_ls_shell.wR_factor_R_work" _item_related.function_code alternate # _item_type.code float # _pdbx_item.name "_refine_ls_shell.R_factor_R_work" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.R_factor_R_work" _pdbx_item_description.description "Within the indicated shell, Sum(abs((abs(F-obs)-abs(F-calc)))/Sum(abs(F-obs)) on working data, i.e. the data used in calculating the structural model throughout the structure solution and refinement process" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.R_factor_R_work" 0.1 0.1 "_refine_ls_shell.R_factor_R_work" 0.1 0.35 "_refine_ls_shell.R_factor_R_work" 0.35 0.35 "_refine_ls_shell.R_factor_R_work" 0 0 "_refine_ls_shell.R_factor_R_work" 0 1 "_refine_ls_shell.R_factor_R_work" 1 1 # save_ # save__refine_ls_shell.redundancy_reflns_all _item_description.description ; The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low to the number of crystallographically unique reflections that satisfy the same limits. ; # _item.name "_refine_ls_shell.redundancy_reflns_all" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code float # save_ # save__refine_ls_shell.redundancy_reflns_obs _item_description.description ; The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy the same limits. ; # _item.name "_refine_ls_shell.redundancy_reflns_obs" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code float # save_ # save__refine_ls_shell.wR_factor_all _item_description.description ; Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections ; # _item.name "_refine_ls_shell.wR_factor_all" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine_ls_shell.R_factor_all" _item_related.function_code alternate # _item_type.code float # save_ # save__refine_ls_shell.wR_factor_obs _item_description.description ; Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections ; # _item.name "_refine_ls_shell.wR_factor_obs" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine_ls_shell.R_factor_obs" _item_related.function_code alternate # _item_type.code float # save_ # save__refine_ls_shell.wR_factor_R_free _item_description.description ; Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections ; # _item.name "_refine_ls_shell.wR_factor_R_free" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine_ls_shell.R_factor_R_free" _item_related.function_code alternate # _item_type.code float # save_ # save__refine_ls_shell.wR_factor_R_work _item_description.description ; Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections ; # _item.name "_refine_ls_shell.wR_factor_R_work" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_refine_ls_shell.R_factor_R_work" _item_related.function_code alternate # _item_type.code float # save_ # save__refine_ls_shell.pdbx_R_complete _item_description.description ; The crystallographic reliability index Rcomplete for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion Ref: Luebben, J., Gruene, T., (2015). Proc.Nat.Acad.Sci. 112(29) 8999-9003 ; # _item.name "_refine_ls_shell.pdbx_R_complete" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 1.0 1.0 1.0 # _item_type.code float # _pdbx_item_description.name "_refine_ls_shell.pdbx_R_complete" _pdbx_item_description.description "Crystallographic reliability index Rcomplete" # save_ # save_refine_occupancy _category.description ; Data items in the REFINE_OCCUPANCY category record details about the treatment of atom occupancies during refinement. ; _category.id refine_occupancy _category.mandatory_code no # loop_ _category_key.name "_refine_occupancy.class" "_refine_occupancy.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _refine_occupancy.pdbx_refine_id _refine_occupancy.class _refine_occupancy.treatment _refine_occupancy.value _refine_occupancy.details 'X-RAY DIFFRACTION' 'protein' fix 1.00 . 'X-RAY DIFFRACTION' 'solvent' fix 1.00 . 'X-RAY DIFFRACTION' 'inhibitor orientation 1' fix 0.65 . 'X-RAY DIFFRACTION' 'inhibitor orientation 2' fix 0.35 ; The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation. ; ; # save_ # save__refine_occupancy.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _refine_occupancy.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_refine_occupancy.pdbx_refine_id" _item.category_id refine_occupancy _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_refine_occupancy.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # save_ # save__refine_occupancy.class _item_description.description " The class of atoms treated similarly for occupancy refinement." # _item.name "_refine_occupancy.class" _item.category_id refine_occupancy _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case all protein solvent "sugar-phosphate backbone" # save_ # save__refine_occupancy.details _item_description.description ; A description of special aspects of the occupancy refinement for a class of atoms described in _refine_occupancy.class. ; # _item.name "_refine_occupancy.details" _item.category_id refine_occupancy _item.mandatory_code no # _item_type.code text # _item_examples.case ; The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation. ; # save_ # save__refine_occupancy.treatment _item_description.description ; The treatment of occupancies for a class of atoms described in _refine_occupancy.class. ; # _item.name "_refine_occupancy.treatment" _item.category_id refine_occupancy _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail fix fixed ref refined # save_ # save__refine_occupancy.value _item_description.description ; The value of occupancy assigned to a class of atoms defined in _refine_occupancy.class. Meaningful only for atoms with fixed occupancy. ; # _item.name "_refine_occupancy.value" _item.category_id refine_occupancy _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # _item_type.code float # loop_ _item_examples.case 1.0 0.41 # save_ # save_refln _category.description ; Data items in the REFLN category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. ; _category.id refln _category.mandatory_code no # loop_ _category_key.name "_refln.index_h" "_refln.index_k" "_refln.index_l" # loop_ _category_group.id inclusive_group refln_group # _category_examples.detail ; Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354]. ; _category_examples.case ; loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_squared_calc _refln.F_squared_meas _refln.F_squared_sigma _refln.status 2 0 0 85.57 58.90 1.45 o 3 0 0 15718.18 15631.06 30.40 o 4 0 0 55613.11 49840.09 61.86 o 5 0 0 246.85 241.86 10.02 o 6 0 0 82.16 69.97 1.93 o 7 0 0 1133.62 947.79 11.78 o 8 0 0 2558.04 2453.33 20.44 o 9 0 0 283.88 393.66 7.79 o 10 0 0 283.70 171.98 4.26 o ; # save_ # save__refln.A_calc _item_description.description ; The calculated value of structure-factor component A in electrons. A = |F|cos(phase) ; # _item.name "_refln.A_calc" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_A_calc" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refln.A_calc_au" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__refln.A_calc_au _item_description.description ; The calculated value of structure-factor component A in arbitrary units. A = |F|cos(phase) ; # _item.name "_refln.A_calc_au" _item.category_id refln _item.mandatory_code no # _item_related.related_name "_refln.A_calc" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__refln.A_meas _item_description.description ; The measured value of structure-factor component A in electrons. A = |F|cos(phase) ; # _item.name "_refln.A_meas" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_A_meas" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refln.A_meas_au" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__refln.A_meas_au _item_description.description ; The measured value of structure-factor component A in arbitrary units. A = |F|cos(phase) ; # _item.name "_refln.A_meas_au" _item.category_id refln _item.mandatory_code no # _item_related.related_name "_refln.A_meas" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__refln.B_calc _item_description.description ; The calculated value of structure-factor component B in electrons. B = |F|sin(phase) ; # _item.name "_refln.B_calc" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_B_calc" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refln.B_calc_au" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__refln.B_calc_au _item_description.description ; The calculated value of structure-factor component B in arbitrary units. B = |F|sin(phase) ; # _item.name "_refln.B_calc_au" _item.category_id refln _item.mandatory_code no # _item_related.related_name "_refln.B_calc" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__refln.B_meas _item_description.description ; The measured value of structure-factor component B in electrons. B = |F|sin(phase) ; # _item.name "_refln.B_meas" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_B_meas" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refln.B_meas_au" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__refln.B_meas_au _item_description.description ; The measured value of structure-factor component B in arbitrary units. B = |F|sin(phase) ; # _item.name "_refln.B_meas_au" _item.category_id refln _item.mandatory_code no # _item_related.related_name "_refln.B_meas" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__refln.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; # _item.name "_refln.crystal_id" _item.mandatory_code no # _item_aliases.alias_name "_refln_crystal_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__refln.F_calc _item_description.description " The calculated value of the structure factor in electrons." # _item.name "_refln.F_calc" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_F_calc" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_related.related_name "_refln.F_calc_au" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__refln.F_calc_au _item_description.description ; The calculated value of the structure factor in arbitrary units. ; # _item.name "_refln.F_calc_au" _item.category_id refln _item.mandatory_code no # _item_related.related_name "_refln.F_calc" _item_related.function_code conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__refln.F_meas _item_description.description " The measured value of the structure factor in electrons." # _item.name "_refln.F_meas" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_F_meas" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_refln.F_meas_sigma" associated_esd "_refln.F_meas_au" conversion_arbitrary # _item_type.code float # _item_type_conditions.code esd # _item_units.code electrons # save_ # save__refln.F_meas_au _item_description.description " The measured value of the structure factor in arbitrary units." # _item.name "_refln.F_meas_au" _item.category_id refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_refln.F_meas_sigma_au" associated_esd "_refln.F_meas" conversion_arbitrary # _item_type.code float # _item_type_conditions.code esd # _item_units.code arbitrary # save_ # save__refln.F_meas_sigma _item_description.description ; The standard uncertainty (estimated standard deviation) of _refln.F_meas in electrons. ; # _item.name "_refln.F_meas_sigma" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_F_sigma" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_refln.F_meas" associated_value "_refln.F_meas_sigma_au" conversion_arbitrary # _item_type.code float # _item_units.code electrons # save_ # save__refln.F_meas_sigma_au _item_description.description ; The standard uncertainty (estimated standard deviation) of _refln.F_meas_au in arbitrary units. ; # _item.name "_refln.F_meas_sigma_au" _item.category_id refln _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_refln.F_meas_au" associated_value "_refln.F_meas_sigma" conversion_arbitrary # _item_type.code float # _item_units.code arbitrary # save_ # save__refln.F_squared_calc _item_description.description ; The calculated value of the squared structure factor in electrons squared. ; # _item.name "_refln.F_squared_calc" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_F_squared_calc" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code electrons_squared # save_ # save__refln.F_squared_meas _item_description.description ; The measured value of the squared structure factor in electrons squared. ; # _item.name "_refln.F_squared_meas" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_F_squared_meas" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code electrons_squared # save_ # save__refln.F_squared_sigma _item_description.description ; The standard uncertainty (derived from measurement) of the squared structure factor in electrons squared. ; # _item.name "_refln.F_squared_sigma" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_F_squared_sigma" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code electrons_squared # save_ # save__refln.fom _item_description.description ; The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi. ; # _item.name "_refln.fom" _item.category_id refln _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__refln.index_h _item_description.description ; Miller index h of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; # _item.name "_refln.index_h" _item.category_id refln _item.mandatory_code yes # _item_aliases.alias_name "_refln_index_h" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_refln.index_k" "_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__refln.index_k _item_description.description ; Miller index k of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; # _item.name "_refln.index_k" _item.category_id refln _item.mandatory_code yes # _item_aliases.alias_name "_refln_index_k" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_refln.index_h" "_refln.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__refln.index_l _item_description.description ; Miller index l of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; # _item.name "_refln.index_l" _item.category_id refln _item.mandatory_code yes # _item_aliases.alias_name "_refln_index_l" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_dependent.dependent_name "_refln.index_h" "_refln.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__refln.intensity_calc _item_description.description ; The calculated value of the intensity in the same units as _refln.intensity_meas. ; # _item.name "_refln.intensity_calc" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_intensity_calc" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # save_ # save__refln.intensity_meas _item_description.description " The measured value of the intensity." # _item.name "_refln.intensity_meas" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_intensity_meas" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # save_ # save__refln.intensity_sigma _item_description.description ; The standard uncertainty (derived from measurement) of the intensity in the same units as _refln.intensity_meas. ; # _item.name "_refln.intensity_sigma" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_intensity_sigma" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # save_ # save__refln.status _item_description.description ; Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors. ; # _item.name "_refln.status" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_observed_status" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail o ; satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, observed by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable ; < ; satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, unobserved by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable ; - "systematically absent reflection" x "unreliable measurement -- not used" h "does not satisfy _refine.ls_d_res_high" l "does not satisfy _refine.ls_d_res_low" f ; satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, observed by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable, excluded from refinement so as to be included in the calculation of a 'free' R factor ; # save_ # save__refln.phase_calc _item_description.description " The calculated structure-factor phase in degrees." # _item.name "_refln.phase_calc" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_phase_calc" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__refln.phase_meas _item_description.description " The measured structure-factor phase in degrees." # _item.name "_refln.phase_meas" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_phase_meas" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # _item_units.code degrees # save_ # save__refln.refinement_status _item_description.description " Status of a reflection in the structure-refinement process." # _item.name "_refln.refinement_status" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_refinement_status" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_default.value incl # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail incl "included in ls process" excl "excluded from ls process" extn "excluded due to extinction" # save_ # save__refln.scale_group_code _item_description.description ; This data item is a pointer to _reflns_scale.group_code in the REFLNS_SCALE category. ; # _item.name "_refln.scale_group_code" _item.mandatory_code no # _item_aliases.alias_name "_refln_scale_group_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save__refln.sint_over_lambda _item_description.description ; The (sin theta)/lambda value in reciprocal angstroms for this reflection. ; # _item.name "_refln.sint_over_lambda" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_sint/lambda" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code reciprocal_angstroms # save_ # save__refln.symmetry_epsilon _item_description.description ; The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations. ; # _item.name "_refln.symmetry_epsilon" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_symmetry_epsilon" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 48 48 48 1 1 1 # _item_type.code int # save_ # save__refln.symmetry_multiplicity _item_description.description ; The number of symmetry-equivalent reflections. The equivalent reflections have the same structure-factor magnitudes because of the space-group symmetry and the Friedel relationship. ; # _item.name "_refln.symmetry_multiplicity" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_symmetry_multiplicity" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 48 48 48 1 1 1 # _item_type.code int # save_ # save__refln.wavelength _item_description.description ; The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method. ; # _item.name "_refln.wavelength" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln_wavelength" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__refln.wavelength_id _item_description.description ; This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category. ; # _item.name "_refln.wavelength_id" _item.mandatory_code no # _item_aliases.alias_name "_refln_wavelength_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # save_ # save_refln_sys_abs _category.description ; Data items in the REFLN_SYS_ABS category record details about the reflection data that should be systematically absent, given the designated space group. ; _category.id refln_sys_abs _category.mandatory_code no # loop_ _category_key.name "_refln_sys_abs.index_h" "_refln_sys_abs.index_k" "_refln_sys_abs.index_l" # loop_ _category_group.id inclusive_group refln_group # _category_examples.detail ; Example 1 - hypothetical example. ; _category_examples.case ; loop_ _refln_sys_abs.index_h _refln_sys_abs.index_k _refln_sys_abs.index_l _refln_sys_abs.I _refln_sys_abs.sigmaI _refln_sys_abs.I_over_sigmaI 0 3 0 28.32 22.95 1.23 0 5 0 14.11 16.38 0.86 0 7 0 114.81 20.22 5.67 0 9 0 32.99 24.51 1.35 ; # save_ # save__refln_sys_abs.I _item_description.description " The measured value of the intensity in arbitrary units." # _item.name "_refln_sys_abs.I" _item.category_id refln_sys_abs _item.mandatory_code no # _item_related.related_name "_refln_sys_abs.sigmaI" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code arbitrary # save_ # save__refln_sys_abs.I_over_sigmaI _item_description.description ; The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used to evaluate whether a reflection that should be systematically absent according to the designated space group is in fact absent. ; # _item.name "_refln_sys_abs.I_over_sigmaI" _item.category_id refln_sys_abs _item.mandatory_code no # _item_type.code float # save_ # save__refln_sys_abs.index_h _item_description.description ; Miller index h of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; # _item.name "_refln_sys_abs.index_h" _item.category_id refln_sys_abs _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_refln_sys_abs.index_k" "_refln_sys_abs.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__refln_sys_abs.index_k _item_description.description ; Miller index k of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; # _item.name "_refln_sys_abs.index_k" _item.category_id refln_sys_abs _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_refln_sys_abs.index_h" "_refln_sys_abs.index_l" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__refln_sys_abs.index_l _item_description.description ; Miller index l of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category. ; # _item.name "_refln_sys_abs.index_l" _item.category_id refln_sys_abs _item.mandatory_code yes # loop_ _item_dependent.dependent_name "_refln_sys_abs.index_h" "_refln_sys_abs.index_k" # _item_sub_category.id miller_index # _item_type.code int # save_ # save__refln_sys_abs.sigmaI _item_description.description ; The standard uncertainty (estimated standard deviation) of _refln_sys_abs.I in arbitrary units. ; # _item.name "_refln_sys_abs.sigmaI" _item.category_id refln_sys_abs _item.mandatory_code no # _item_related.related_name "_refln_sys_abs.I" _item_related.function_code associated_value # _item_type.code float # _item_units.code arbitrary # save_ # save_reflns _category.description ; Data items in the REFLNS category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped. ; _category.id reflns _category.mandatory_code no # _category_key.name "_reflns.pdbx_ordinal" # loop_ _category_group.id inclusive_group refln_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; ; _reflns.pdbx_ordinal 1 _reflns.pdbx_diffrn_id 1 _reflns.entry_id '5HVP' _reflns.data_reduction_method ; Xengen program scalei. Anomalous pairs were merged. Scaling proceeded in several passes, beginning with 1-parameter fit and ending with 3-parameter fit. ; _reflns.data_reduction_details ; Merging and scaling based on only those reflections with I > \s(I). ; _reflns.d_resolution_high 2.00 _reflns.d_resolution_low 8.00 _reflns.limit_h_max 22 _reflns.limit_h_min 0 _reflns.limit_k_max 46 _reflns.limit_k_min 0 _reflns.limit_l_max 57 _reflns.limit_l_min 0 _reflns.number_obs 7228 _reflns.observed_criterion '> 1 \s(I)' _reflns.details none ; ; Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. ; ; _reflns.pdbx_ordinal 1 _reflns.pdbx_diffrn_id 1 _reflns.entry_id '1TOZ' _reflns.limit_h_min 0 _reflns.limit_h_max 6 _reflns.limit_k_min 0 _reflns.limit_k_max 17 _reflns.limit_l_min 0 _reflns.limit_l_max 22 _reflns.number_all 1592 _reflns.number_obs 1408 _reflns.observed_criterion F_>_6.0_\s(F) _reflns.d_resolution_high 0.8733 _reflns.d_resolution_low 11.9202 ; # save_ # save__reflns.B_iso_Wilson_estimate _item_description.description ; The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot. ; # _item.name "_reflns.B_iso_Wilson_estimate" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_units.code angstroms_squared # _pdbx_item_description.name "_reflns.B_iso_Wilson_estimate" _pdbx_item_description.description "The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.B_iso_Wilson_estimate" 5 5 "_reflns.B_iso_Wilson_estimate" 5 80 "_reflns.B_iso_Wilson_estimate" 80 80 # save_ # save__reflns.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_reflns.entry_id" _item.mandatory_code yes # save_ # save__reflns.data_reduction_details _item_description.description ; A description of special aspects of the data-reduction procedures. ; # _item.name "_reflns.data_reduction_details" _item.category_id reflns _item.mandatory_code no # _item_type.code text # _item_examples.case ; Merging and scaling based on only those reflections with I > sig(I). ; # save_ # save__reflns.data_reduction_method _item_description.description ; The method used for data reduction. Note that this is not the computer program used, which is described in the SOFTWARE category, but the method itself. This data item should be used to describe significant methodological options used within the data-reduction programs. ; # _item.name "_reflns.data_reduction_method" _item.category_id reflns _item.mandatory_code no # _item_type.code text # _item_examples.case ; Profile fitting by method of Kabsch (1987). Scaling used spherical harmonic coefficients. ; # save_ # save__reflns.d_resolution_high _item_description.description ; The smallest value in angstroms for the interplanar spacings for the reflection data. This is called the highest resolution. ; # _item.name "_reflns.d_resolution_high" _item.category_id reflns _item.mandatory_code no # _pdbx_item.name "_reflns.d_resolution_high" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_reflns.d_resolution_high" _pdbx_item_description.description "The high resolution limit used for data processing. The high resolution limit actually used for structure solution or model refinement might be lower than this." # _item_aliases.alias_name "_reflns_d_resolution_high" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.d_resolution_high" 0.5 0.5 "_reflns.d_resolution_high" 0.5 8 "_reflns.d_resolution_high" 8 8 # save_ # save__reflns.d_resolution_low _item_description.description ; The largest value in angstroms for the interplanar spacings for the reflection data. This is called the lowest resolution. ; # _item.name "_reflns.d_resolution_low" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_d_resolution_low" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # _pdbx_item.name "_reflns.d_resolution_low" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_reflns.d_resolution_low" _pdbx_item_description.description 'The low resolution limit used for data processing. The low resolution limit actually used for structure solution or model refinement might be higher than this."' # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.d_resolution_low" 5 5 "_reflns.d_resolution_low" 5 200 "_reflns.d_resolution_low" 200 200 # save_ # save__reflns.details _item_description.description ; A description of reflection data not covered by other data names. This should include details of the Friedel pairs. ; # _item.name "_reflns.details" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_special_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code text # save_ # save__reflns.limit_h_max _item_description.description ; Maximum value of the Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_max. ; # _item.name "_reflns.limit_h_max" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_limit_h_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns.limit_h_min _item_description.description ; Minimum value of the Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_min. ; # _item.name "_reflns.limit_h_min" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_limit_h_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns.limit_k_max _item_description.description ; Maximum value of the Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_max. ; # _item.name "_reflns.limit_k_max" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_limit_k_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns.limit_k_min _item_description.description ; Minimum value of the Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_min. ; # _item.name "_reflns.limit_k_min" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_limit_k_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns.limit_l_max _item_description.description ; Maximum value of the Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_max. ; # _item.name "_reflns.limit_l_max" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_limit_l_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns.limit_l_min _item_description.description ; Minimum value of the Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_min. ; # _item.name "_reflns.limit_l_min" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_limit_l_min" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns.number_all _item_description.description ; The total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used. The item _reflns.details describes the reflection data. ; # _item.name "_reflns.number_all" _item.category_id reflns _item.mandatory_code no # _pdbx_item.name "_reflns.number_all" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_reflns.number_all" _pdbx_item_description.description "The total number of unique reflections collected after merging" # _item_aliases.alias_name "_reflns_number_total" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__reflns.number_obs _item_description.description ; The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see _reflns.observed_criterion). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used. ; # _item.name "_reflns.number_obs" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_number_observed" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # _pdbx_item.name "_reflns.number_obs" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_reflns.number_obs" _pdbx_item_description.description "The number of unique reflections collected after using any sigma cutoffs" # save_ # save__reflns.observed_criterion _item_description.description ; The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. ; # _item.name "_reflns.observed_criterion" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_observed_criterion" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_related.related_name _item_related.function_code "_reflns.observed_criterion_sigma_F" alternate "_reflns.observed_criterion_sigma_I" alternate "_reflns.observed_criterion_I_min" alternate "_reflns.observed_criterion_I_max" alternate "_reflns.observed_criterion_F_min" alternate "_reflns.observed_criterion_F_max" alternate # _item_type.code text # _item_examples.case >2sigma(I) # save_ # save__reflns.observed_criterion_F_max _item_description.description ; The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of F. ; # _item.name "_reflns.observed_criterion_F_max" _item.category_id reflns _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_reflns.observed_criterion" alternate "_reflns.observed_criterion_I_max" convention # _item_type.code float # save_ # save__reflns.observed_criterion_F_min _item_description.description ; The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of F. ; # _item.name "_reflns.observed_criterion_F_min" _item.category_id reflns _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_reflns.observed_criterion" alternate "_reflns.observed_criterion_I_min" convention # _item_type.code float # save_ # save__reflns.observed_criterion_I_max _item_description.description ; The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of I. ; # _item.name "_reflns.observed_criterion_I_max" _item.category_id reflns _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_reflns.observed_criterion" alternate "_reflns.observed_criterion_F_max" convention # _item_type.code float # save_ # save__reflns.observed_criterion_I_min _item_description.description ; The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of I. ; # _item.name "_reflns.observed_criterion_I_min" _item.category_id reflns _item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_reflns.observed_criterion" alternate "_reflns.observed_criterion_F_min" convention # _item_type.code float # save_ # save__reflns.observed_criterion_sigma_F _item_description.description ; The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(F). ; # _item.name "_reflns.observed_criterion_sigma_F" _item.category_id reflns _item.mandatory_code no # _pdbx_item.name "_reflns.observed_criterion_sigma_F" _pdbx_item.mandatory_code no # loop_ _item_related.related_name _item_related.function_code "_reflns.observed_criterion" alternate "_reflns.observed_criterion_sigma_I" convention # _item_type.code float # save_ # save__reflns.observed_criterion_sigma_I _item_description.description ; The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(I). ; # _item.name "_reflns.observed_criterion_sigma_I" _item.category_id reflns _item.mandatory_code no # _pdbx_item.name "_reflns.observed_criterion_sigma_I" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_reflns.observed_criterion_sigma_I" _pdbx_item_description.description "The sigma cutoff applied to intensities in scaling of data. Xengen and scalepack use -3." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.observed_criterion_sigma_I" -3 -3 "_reflns.observed_criterion_sigma_I" -3 4 "_reflns.observed_criterion_sigma_I" 4 4 # loop_ _item_related.related_name _item_related.function_code "_reflns.observed_criterion" alternate "_reflns.observed_criterion_sigma_F" convention # _item_type.code float # save_ # save__reflns.percent_possible_obs _item_description.description ; The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion. ; # _item.name "_reflns.percent_possible_obs" _item.category_id reflns _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum 100.0 100.0 100.0 0.0 0.0 0.0 # _item_type.code float # _pdbx_item.name "_reflns.percent_possible_obs" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_reflns.percent_possible_obs" _pdbx_item_description.description "The percent of possible observed reflections collected. Do not incude the % sign" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.percent_possible_obs" 74.5 74.5 "_reflns.percent_possible_obs" 74.5 100 "_reflns.percent_possible_obs" 100 100 # save_ # save__reflns.R_free_details _item_description.description ; A description of the method by which a subset of reflections was selected for exclusion from refinement so as to be used in the calculation of a 'free' R factor. ; # _item.name "_reflns.R_free_details" _item.category_id reflns _item.mandatory_code no # _item_type.code text # _item_examples.case ; The data set was sorted with l varying most rapidly and h varying least rapidly. Every 10th reflection in this sorted list was excluded from refinement and included in the calculation of a 'free' R factor. ; # save_ # save__reflns.Rmerge_F_all _item_description.description ; Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection ; # _item.name "_reflns.Rmerge_F_all" _item.category_id reflns _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__reflns.Rmerge_F_obs _item_description.description ; Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection ; # _item.name "_reflns.Rmerge_F_obs" _item.category_id reflns _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save_reflns_scale _category.description ; Data items in the REFLNS_SCALE category record details about the structure-factor scales. They are referenced from within the REFLN list through _refln.scale_group_code. ; _category.id reflns_scale _category.mandatory_code no # _category_key.name "_reflns_scale.group_code" # loop_ _category_group.id inclusive_group refln_group # _category_examples.detail ; Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. ; _category_examples.case ; _reflns_scale.group_code SG1 _reflns_scale.meas_F 4.0 ; # save_ # save__reflns_scale.group_code _item_description.description ; The code identifying a scale _reflns_scale.meas_F, _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity. These are linked to the REFLN list by the _refln.scale_group_code. These codes need not correspond to those in the DIFFRN_SCALE list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_reflns_scale.group_code" reflns_scale yes "_refln.scale_group_code" refln no # _item_aliases.alias_name "_reflns_scale_group_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_linked.child_name "_refln.scale_group_code" _item_linked.parent_name "_reflns_scale.group_code" # _item_type.code line # loop_ _item_examples.case 1 2 c1 c2 # save_ # save__reflns_scale.meas_F _item_description.description " A scale associated with _reflns_scale.group_code." # _item.name "_reflns_scale.meas_F" _item.category_id reflns_scale _item.mandatory_code no # _item_aliases.alias_name "_reflns_scale_meas_F" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__reflns_scale.meas_F_squared _item_description.description " A scale associated with _reflns_scale.group_code." # _item.name "_reflns_scale.meas_F_squared" _item.category_id reflns_scale _item.mandatory_code no # _item_aliases.alias_name "_reflns_scale_meas_F_squared" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__reflns_scale.meas_intensity _item_description.description " A scale associated with _reflns_scale.group_code." # _item.name "_reflns_scale.meas_intensity" _item.category_id reflns_scale _item.mandatory_code no # _item_aliases.alias_name "_reflns_scale_meas_intensity" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save_reflns_shell _category.description ; Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items broken down into shells of resolution. ; _category.id reflns_shell _category.mandatory_code no # _category_key.name "_reflns_shell.pdbx_ordinal" # loop_ _category_group.id inclusive_group refln_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _reflns_shell.pdbx_ordinal _reflns_shell.d_res_high _reflns_shell.d_res_low _reflns_shell.meanI_over_sigI_obs _reflns_shell.number_measured_obs _reflns_shell.number_unique_obs _reflns_shell.percent_possible_obs _reflns_shell.Rmerge_F_obs 1 31.38 3.82 69.8 9024 2540 96.8 1.98 2 3.82 3.03 26.1 7413 2364 95.1 3.85 3 3.03 2.65 10.5 5640 2123 86.2 6.37 4 2.65 2.41 6.4 4322 1882 76.8 8.01 5 2.41 2.23 4.3 3247 1714 70.4 9.86 6 2.23 2.10 3.1 1140 812 33.3 13.99 ; # save_ # save__reflns_shell.d_res_high _item_description.description ; The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution. ; # _item.name "_reflns_shell.d_res_high" _item.category_id reflns_shell _item.mandatory_code yes # _pdbx_item.name "_reflns_shell.d_res_high" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_reflns_shell.d_res_high" _pdbx_item_description.description "For this resolution shell, the high resolution limit processed." # _item_aliases.alias_name "_reflns_shell_d_res_high" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.d_res_high" 0.5 0.5 "_reflns_shell.d_res_high" 0.5 8 "_reflns_shell.d_res_high" 8 8 # save_ # save__reflns_shell.d_res_low _item_description.description ; The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution. ; # _item.name "_reflns_shell.d_res_low" _item.category_id reflns_shell _item.mandatory_code no # _pdbx_item.name "_reflns_shell.d_res_low" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_reflns_shell.d_res_low" _pdbx_item_description.description "For this resolution shell, the low resolution limit processed." # _item_aliases.alias_name "_reflns_shell_d_res_low" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.d_res_low" 0.5 0.5 "_reflns_shell.d_res_low" 0.5 10 "_reflns_shell.d_res_low" 10 10 # save_ # save__reflns_shell.meanI_over_sigI_all _item_description.description ; The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell. ; # _item.name "_reflns_shell.meanI_over_sigI_all" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # save_ # save__reflns_shell.meanI_over_sigI_obs _item_description.description ; The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell. ; # _item.name "_reflns_shell.meanI_over_sigI_obs" _item.category_id reflns_shell _item.mandatory_code no # _pdbx_item.name "_reflns_shell.meanI_over_sigI_obs" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_reflns_shell.meanI_over_sigI_obs" _pdbx_item_description.description "For this resolution shell, the average I/sigma(I)" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.meanI_over_sigI_obs" 0.05 0.05 "_reflns_shell.meanI_over_sigI_obs" 0.05 20 "_reflns_shell.meanI_over_sigI_obs" 20 20 # _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code float # save_ # save__reflns_shell.number_measured_all _item_description.description ; The total number of reflections measured for this shell. ; # _item.name "_reflns_shell.number_measured_all" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_number_measured_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns_shell.number_measured_obs _item_description.description ; The number of reflections classified as 'observed' (see _reflns.observed_criterion) for this shell. ; # _item.name "_reflns_shell.number_measured_obs" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_number_measured_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns_shell.number_possible _item_description.description ; The number of unique reflections it is possible to measure in this shell. ; # _item.name "_reflns_shell.number_possible" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_number_possible" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__reflns_shell.number_unique_all _item_description.description ; The total number of measured reflections which are symmetry- unique after merging for this shell. ; # _item.name "_reflns_shell.number_unique_all" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_number_unique_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.number_unique_all" 5 5 "_reflns_shell.number_unique_all" 5 30000 "_reflns_shell.number_unique_all" 30000 30000 # save_ # save__reflns_shell.number_unique_obs _item_description.description ; The total number of measured reflections classified as 'observed' (see _reflns.observed_criterion) which are symmetry-unique after merging for this shell. ; # _item.name "_reflns_shell.number_unique_obs" _item.category_id reflns_shell _item.mandatory_code no # _pdbx_item.name "_reflns_shell.number_unique_obs" _pdbx_item.mandatory_code yes # _item_aliases.alias_name "_reflns_shell_number_unique_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__reflns_shell.percent_possible_obs _item_description.description ; The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns.observed_criterion) for this shell. ; # _item.name "_reflns_shell.percent_possible_obs" _item.category_id reflns_shell _item.mandatory_code no # _pdbx_item.name "_reflns_shell.percent_possible_obs" _pdbx_item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_percent_possible_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 100.0 100.0 100.0 0.0 0.0 0.0 # _item_type.code float # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.percent_possible_obs" 20 20 "_reflns_shell.percent_possible_obs" 20 100 "_reflns_shell.percent_possible_obs" 100 100 # save_ # save__reflns_shell.Rmerge_F_all _item_description.description ; Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection ; # _item.name "_reflns_shell.Rmerge_F_all" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_Rmerge_F_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__reflns_shell.Rmerge_F_obs _item_description.description ; Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection ; # _item.name "_reflns_shell.Rmerge_F_obs" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_Rmerge_F_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save_software _category.description ; Data items in the SOFTWARE category record details about the software used in the structure analysis, which implies any software used in the generation of any data items associated with the structure determination and structure representation. These data items allow computer programs to be referenced in more detail than data items in the COMPUTING category do. ; _category.id software _category.mandatory_code no # _category_key.name "_software.pdbx_ordinal" # loop_ _category_group.id inclusive_group computing_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _software.pdbx_ordinal _software.name _software.version _software.date _software.type _software.contact_author _software.contact_author_email _software.location _software.classification _software.citation_id _software.language _software.compiler_name _software.compiler_version _software.hardware _software.os _software.os_version _software.dependencies _software.mods _software.description 1 Prolsq unknown . program 'Wayne A. Hendrickson' ? 'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/' refinement ref5 Fortran 'Convex Fortran' v8.0 'Convex C220' ConvexOS v10.1 'Requires that Protin be run first' optimized 'restrained least-squares refinement' ; # save_ # save__software.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_software.citation_id" _item.mandatory_code no # save_ # save__software.classification _item_description.description ; The classification of the program according to its major function. ; # _item.name "_software.classification" _item.category_id software _item.mandatory_code yes # _pdbx_item.name "_software.classification" _pdbx_item.mandatory_code yes # _item_type.code uline # loop_ _item_examples.case "data collection" "data reduction" phasing "model building" refinement validation other # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_software.classification" "data collection" . "_software.classification" "data extraction" . "_software.classification" "data processing" . "_software.classification" "data reduction" . "_software.classification" "data scaling" . "_software.classification" "model building" . "_software.classification" phasing . "_software.classification" refinement . # loop_ _item_related.related_name _item_related.function_code "_computing.cell_refinement" replaces "_computing.data_collection" replaces "_computing.data_reduction" replaces "_computing.molecular_graphics" replaces "_computing.publication_material" replaces "_computing.structure_refinement" replaces "_computing.structure_solution" replaces "_computing.pdbx_data_reduction_ds" replaces "_computing.pdbx_data_reduction_ii" replaces "_computing.pdbx_structure_refinement_method" replaces # save_ # save__software.compiler_name _item_description.description " The compiler used to compile the software." # _item.name "_software.compiler_name" _item.category_id software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "Convex Fortran" gcc "DEC C" # save_ # save__software.compiler_version _item_description.description " The version of the compiler used to compile the software." # _item.name "_software.compiler_version" _item.category_id software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 3.1 "2.1 alpha" # save_ # save__software.contact_author _item_description.description ; The recognized contact author of the software. This could be the original author, someone who has modified the code or someone who maintains the code. It should be the person most commonly associated with the code. ; # _item.name "_software.contact_author" _item.category_id software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "T. Alwyn Jones" "Axel Brunger" # save_ # save__software.contact_author_email _item_description.description ; The e-mail address of the person specified in _software.contact_author. ; # _item.name "_software.contact_author_email" _item.category_id software _item.mandatory_code no # _item_type.code line # _item_examples.case bourne@sdsc.edu # save_ # save__software.date _item_description.description " The date the software was released." # _item.name "_software.date" _item.category_id software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 1991-10-01 1990-04-30 # save_ # save__software.description _item_description.description " Description of the software." # _item.name "_software.description" _item.category_id software _item.mandatory_code no # _item_type.code line # _item_examples.case "Uses method of restrained least squares" # save_ # save__software.dependencies _item_description.description " Any prerequisite software required to run _software.name." # _item.name "_software.dependencies" _item.category_id software _item.mandatory_code no # _item_type.code line # _item_examples.case "PDBlib class library" # save_ # save__software.hardware _item_description.description " The hardware upon which the software was run." # _item.name "_software.hardware" _item.category_id software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "Sun Sparc 10 model 41" "Dec Alpha 3000 model 500S" "Silicon Graphics Elan" "Compaq PC 486/66" # save_ # save__software.language _item_description.description ; The major computing language in which the software is coded. ; # _item.name "_software.language" _item.category_id software _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value Ada assembler Awk Basic C++ C/C++ C csh Fortran Fortran_77 "Fortran 77" "Fortran 90" Java "Java & Fortran" ksh Pascal Perl Python Python/C++ sh Tcl Other # save_ # save__software.location _item_description.description ; The URL for an Internet address at which details of the software can be found. ; # _item.name "_software.location" _item.category_id software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case http://rosebud.sdsc.edu/projects/pb/IUCr/software.html ftp://ftp.sdsc.edu/pub/sdsc/biology/ # save_ # save__software.mods _item_description.description " Any noteworthy modifications to the base software, if applicable." # _item.name "_software.mods" _item.category_id software _item.mandatory_code no # _item_type.code line # _item_examples.case "Added support for space group F432" # save_ # save__software.name _item_description.description " The name of the software." # _item.name "_software.name" _item.category_id software _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case Merlot O Xengen X-plor # loop_ _item_related.related_name _item_related.function_code "_computing.cell_refinement" replaces "_computing.data_collection" replaces "_computing.data_reduction" replaces "_computing.molecular_graphics" replaces "_computing.publication_material" replaces "_computing.structure_refinement" replaces "_computing.structure_solution" replaces "_computing.pdbx_data_reduction_ds" replaces "_computing.pdbx_data_reduction_ii" replaces "_computing.pdbx_structure_refinement_method" replaces # _pdbx_item.name "_software.name" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_software.name" _pdbx_item_description.description "Select the appropriate software used in the structure determination" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_software.name" ABS . "_software.name" ABSCALE . "_software.name" ABSCOR . "_software.name" ACORN phasing "_software.name" ADDREF "data scaling,data reduction" "_software.name" ADSC "data collection" "_software.name" Adxv "data reduction" "_software.name" Agrovata . "_software.name" Aimless "data scaling" "_software.name" AMBER refinement "_software.name" AMoRE phasing "_software.name" AMPLE phasing "_software.name" APEX "data collection,data scaling,data reduction" "_software.name" "APEX 2" "data collection,data scaling,data reduction" "_software.name" APRV . "_software.name" Arcimboldo phasing "_software.name" ARP "model building" "_software.name" ARP/wARP "model building" "_software.name" Auto-Rickshaw phasing "_software.name" autoBUSTER phasing,refinement "_software.name" AUTOMAR "data collection,data reduction" "_software.name" autoPROC "data processing,data reduction,data scaling" "_software.name" AutoProcess . "_software.name" autoPX "data processing,data reduction" "_software.name" autoSHARP phasing "_software.name" AutoSol phasing "_software.name" autoXDS . "_software.name" Babel . "_software.name" BALBES phasing "_software.name" BEAST . "_software.name" BILDER . "_software.name" BIOMOL "data reduction,data scaling,model building" "_software.name" bioteX "data collection,data reduction,data scaling" "_software.name" Blu-Ice "data collection" "_software.name" BLU-MAX "data collection" "_software.name" BOS "data collection" "_software.name" BRUTE "phasing,model building" "_software.name" BSS "data collection" "_software.name" BUCCANEER "phasing,model building" "_software.name" BUSTER refinement,phasing "_software.name" careless "data reduction,data scaling" "_software.name" CaspR . "_software.name" CBASS "data collection" "_software.name" cctbx.prime "data scaling" "_software.name" cctbx.xfel "data reduction" "_software.name" cctbx.xfel.merge "data scaling" "_software.name" CHAINSAW . "_software.name" Cheetah "data collection,data collection" "_software.name" CNS refinement,phasing "_software.name" CNX refinement,phasing "_software.name" COMBAT . "_software.name" COMO phasing "_software.name" Coot "model building" "_software.name" CORELS refinement "_software.name" CRANK phasing "_software.name" CRANK2 phasing "_software.name" CRISpy "data collection" "_software.name" CrysalisPro "data collection,data scaling,data reduction" "_software.name" CrystalClear "data collection,data scaling,data reduction,phasing" "_software.name" CrystFEL "data collection,data scaling,data reduction" "_software.name" cxi.merge "data scaling" "_software.name" d*TREK "data scaling,data reduction" "_software.name" DENZO "data reduction" "_software.name" DIALS "data collection,data scaling,data reduction" "_software.name" DIFDAT "data reduction" "_software.name" DIMPLE . "_software.name" DirAx "data reduction" "_software.name" DM "phasing,model building" "_software.name" DMMulti "phasing,model building" "_software.name" DNA "data collection" "_software.name" DPS "data collection,data reduction" "_software.name" EDNA "data collection" "_software.name" ELVES "data processing,data reduction,data scaling,model building,phasing,refinement" "_software.name" Epinorm "data reduction" "_software.name" EPMR phasing "_software.name" EREF refinement "_software.name" EVAL15 "data scaling,data reduction" "_software.name" FFFEAR . "_software.name" FFT "phasing,model building" "_software.name" "Force Field X" refinement "_software.name" Fragon phasing "_software.name" FRAMBO "data collection" "_software.name" FRFS phasing "_software.name" FRODO "model building" "_software.name" GDA "data collection" "_software.name" GLRF phasing "_software.name" GPRLSA refinement "_software.name" GSAS refinement "_software.name" HKL-2000 "data collection,data scaling,data reduction" "_software.name" HKL-3000 "data collection,data scaling,data reduction,phasing" "_software.name" HKL2Map "phasing,model building" "_software.name" "Insight II" "model building" "_software.name" ISOLDE "model building" "_software.name" iMOSFLM "data reduction" "_software.name" IPCAS "phasing,model building,refinement" "_software.name" ISOLDE refinement "_software.name" ISIR phasing "_software.name" JACK-LEVITT refinement "_software.name" JBluIce-EPICS "data collection" "_software.name" JDirector "data collection" "_software.name" KYLIN "data scaling,data reduction" "_software.name" LAUEGEN . "_software.name" LAUENORM "data scaling" "_software.name" LaueView "data reduction,data scaling" "_software.name" LSCALE . "_software.name" MADNESS . "_software.name" MADSYS phasing "_software.name" MAIN . "_software.name" Mantid "data reduction" "_software.name" MAR345 "data collection" "_software.name" MAR345dtb "data collection" "_software.name" MD2 . "_software.name" MERLOT phasing "_software.name" MLPHARE phasing "_software.name" MOLEMAN2 . "_software.name" MolProbity "model building" "_software.name" MOLREP phasing "_software.name" MoRDa phasing "_software.name" MOSFLM "data reduction" "_software.name" MxDC "data collection" "_software.name" MR-Rosetta phasing "_software.name" MrBUMP phasing "_software.name" MxCuBE "data collection" "_software.name" nCNS refinement,phasing "_software.name" NUCLSQ refinement "_software.name" O "model building" "_software.name" OASIS "phasing,model building" "_software.name" PARROT phasing "_software.name" PDB_EXTRACT "data extraction" "_software.name" PDB-REDO refinement "_software.name" PDBSET . "_software.name" PHASER phasing "_software.name" PHASES phasing "_software.name" PHENIX "refinement,phasing,model building" "_software.name" pirate phasing "_software.name" pointless "data scaling" "_software.name" Precognition "data reduction" "_software.name" PRIME "data scaling" "_software.name" PRIME-X refinement "_software.name" PROCESS . "_software.name" PROCOR "data reduction,data scaling" "_software.name" ProDC "data collection" "_software.name" PRODD "data extraction,data processing,data reduction" "_software.name" PROFFT refinement "_software.name" PROLSQ refinement "_software.name" PROTEUM . "_software.name" "PROTEUM PLUS" "data collection,data scaling,data reduction" "_software.name" PROTEUM2 . "_software.name" Quanta "model building" "_software.name" "Queen of Spades" . "_software.name" RANTAN . "_software.name" RAVE . "_software.name" REFMAC refinement,phasing "_software.name" REFPK "data processing" "_software.name" RemDAq "data collection" "_software.name" RESOLVE "phasing,model building" "_software.name" RESTRAIN refinement "_software.name" Rosetta . "_software.name" ROTAPREP . "_software.name" ROTAVATA . "_software.name" RSPS . "_software.name" SADABS "data scaling,data reduction" "_software.name" SAINT "data scaling,data reduction" "_software.name" SBC-Collect "data collection" "_software.name" SCALA "data scaling" "_software.name" SCALEIT . "_software.name" SCALEPACK "data scaling" "_software.name" SDMS "data collection,data processing,data reduction,data scaling" "_software.name" SERGUI "data collection" "_software.name" Servalcat refinement "_software.name" SGXPRO "phasing,model building" "_software.name" SHARP phasing "_software.name" SHELX . "_software.name" SHELXCD phasing "_software.name" SHELXD phasing "_software.name" SHELXDE phasing "_software.name" SHELXE "model building" "_software.name" SHELXL refinement "_software.name" SHELXL-97 . "_software.name" SHELXPREP "data scaling" "_software.name" SHELXS phasing "_software.name" SHELXT phasing "_software.name" SIGMAA . "_software.name" SIMBAD phasing "_software.name" Sir2014 phasing "_software.name" SnB phasing "_software.name" SOLOMON phasing "_software.name" SOLVE phasing "_software.name" SORTAV "data reduction,data scaling" "_software.name" SORTRF "data scaling" "_software.name" SQUASH phasing "_software.name" STARGazer "data reduction" "_software.name" STARANISO "data scaling" "_software.name" StructureStudio "data collection" "_software.name" TFFC . "_software.name" TFORM phasing "_software.name" TNT refinement,phasing "_software.name" TRUNCATE . "_software.name" ULTIMA phasing "_software.name" Vagabond refinement "_software.name" UCSD-system "data collection,data reduction,data scaling,data processing" "_software.name" WARP "model building" "_software.name" WEIS "data reduction,data scaling" "_software.name" Web-Ice "data collection" "_software.name" X-Area "data collection,data scaling,data reduction" "_software.name" X-GEN "data reduction,data scaling" "_software.name" X-PLOR "refinement,phasing,model building" "_software.name" XDS "data scaling,data reduction" "_software.name" XFIT "data reduction" "_software.name" xia2 "data scaling,data reduction" "_software.name" xia2.multiplex "data scaling,data reduction" "_software.name" XPREP "data reduction" "_software.name" XSCALE "data scaling" "_software.name" XTALVIEW refinement "_software.name" Xtrapol8 "refinement,data scaling" "_software.name" Zanuda "data reduction" # save_ # save__software.os _item_description.description ; The name of the operating system under which the software runs. ; # _item.name "_software.os" _item.category_id software _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Ultrix OpenVMS DOS "Windows 95" "Windows NT" Irix HPUX "DEC Unix" # save_ # save__software.os_version _item_description.description ; The version of the operating system under which the software runs. ; # _item.name "_software.os_version" _item.category_id software _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case 3.1 4.2.1 # save_ # save__software.type _item_description.description ; The classification of the software according to the most common types. ; # _item.name "_software.type" _item.category_id software _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value _item_enumeration.detail program ; individual program with limited functionality ; library " used by a program at load time" package ; collections of programs with multiple functionality ; filter " filters input and output streams" jiffy " short, simple program" other " all other kinds of software" # save_ # save__software.version _item_description.description " The version of the software." # _item.name "_software.version" _item.category_id software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case v1.0 beta 3.1-2 unknown # _pdbx_item_description.description "The version of the refinement software" # save_ # save_struct _category.description ; Data items in the STRUCT category record details about the description of the crystallographic structure. ; _category.id struct _category.mandatory_code no # _category_key.name "_struct.entry_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _struct.entry_id '5HVP' _struct.title ; HIV-1 protease complex with acetyl-pepstatin ; ; # save_ # save__struct.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_struct.entry_id" _item.mandatory_code yes # save_ # save__struct.title _item_description.description ; A title for the data block. The author should attempt to convey the essence of the structure archived in the CIF in the title, and to distinguish this structural result from others. ; # _item.name "_struct.title" _item.category_id struct _item.mandatory_code no # _pdbx_item.name "_struct.title" _pdbx_item.mandatory_code yes # _item_type.code text # _pdbx_item_description.name "_struct.title" _pdbx_item_description.description "Provide a brief title that describes the contents of the entry and procedures or conditions which set this entry apart from others. For related entries provide unique structure titles emphasizing the underlying purpose of particular experiment." # _pdbx_item_examples.name "_struct.title" _pdbx_item_examples.case "T4 lysozyme mutant - S32A" _pdbx_item_examples.detail . # loop_ _item_examples.case "5'-D(*(I)CP*CP*GP*G)-3" "T4 lysozyme mutant - S32A" "hen egg white lysozyme at -30 degrees C" "quail egg white lysozyme at 2 atmospheres" # save_ # save__struct.pdbx_center_of_mass_x _item_description.description " This data item is the X component of a calculation of the center of mass of polymer chains" # _item.name "_struct.pdbx_center_of_mass_x" _item.mandatory_code no # _item_type.code float # _item_sub_category.id cartesian_coordinate # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_x" # save_ # save__struct.pdbx_center_of_mass_y _item_description.description " This data item is the Y component of a calculation of the center of mass of polymer chains" # _item.name "_struct.pdbx_center_of_mass_y" _item.mandatory_code no # _item_type.code float # _item_sub_category.id cartesian_coordinate # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_y" # save_ # save__struct.pdbx_center_of_mass_z _item_description.description " This data item is the Z component of a calculation of the center of mass of polymer chains" # _item.name "_struct.pdbx_center_of_mass_z" _item.mandatory_code no # _item_type.code float # _item_sub_category.id cartesian_coordinate # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct.pdbx_center_of_mass_z" # save_ # save__struct.pdbx_structure_determination_methodology _item_description.description " Indicates if the structure was determined using experimental, computational, or integrative methods" # _item.name "_struct.pdbx_structure_determination_methodology" _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail experimental "Experimentally based structure determination" integrative "Integrative/Hybrid methods" computational "Computational modeling" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct.pdbx_structure_determination_methodology" # save_ # save_struct_asym _category.description ; Data items in the STRUCT_ASYM category record details about the structural elements in the asymmetric unit. ; _category.id struct_asym _category.mandatory_code no # _category_key.name "_struct_asym.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 'one monomer of the dimeric enzyme' B 1 'one monomer of the dimeric enzyme' C 2 'one partially occupied position for the inhibitor' D 2 'one partially occupied position for the inhibitor' ; # save_ # save__struct_asym.details _item_description.description ; A description of special aspects of this portion of the contents of the asymmetric unit. ; # _item.name "_struct_asym.details" _item.category_id struct_asym _item.mandatory_code no # _item_type.code text # _item_examples.case ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. ; # save_ # save__struct_asym.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_struct_asym.entity_id" _item.category_id struct_asym _item.mandatory_code yes # _item_type.code code # save_ # save__struct_asym.id _item_description.description ; The value of _struct_asym.id must uniquely identify a record in the STRUCT_ASYM list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_asym.id" struct_asym yes "_atom_site.label_asym_id" atom_site yes "_geom_angle.atom_site_label_asym_id_1" geom_angle no "_geom_angle.atom_site_label_asym_id_2" geom_angle no "_geom_angle.atom_site_label_asym_id_3" geom_angle no "_geom_bond.atom_site_label_asym_id_1" geom_bond no "_geom_bond.atom_site_label_asym_id_2" geom_bond no "_geom_contact.atom_site_label_asym_id_1" geom_contact no "_geom_contact.atom_site_label_asym_id_2" geom_contact no "_geom_hbond.atom_site_label_asym_id_A" geom_hbond no "_geom_hbond.atom_site_label_asym_id_D" geom_hbond no "_geom_hbond.atom_site_label_asym_id_H" geom_hbond no "_geom_torsion.atom_site_label_asym_id_1" geom_torsion no "_geom_torsion.atom_site_label_asym_id_2" geom_torsion no "_geom_torsion.atom_site_label_asym_id_3" geom_torsion no "_geom_torsion.atom_site_label_asym_id_4" geom_torsion no "_struct_biol_gen.asym_id" struct_biol_gen yes "_struct_conf.beg_label_asym_id" struct_conf yes "_struct_conf.end_label_asym_id" struct_conf yes "_struct_conn.ptnr1_label_asym_id" struct_conn yes "_struct_conn.ptnr2_label_asym_id" struct_conn yes "_struct_mon_nucl.label_asym_id" struct_mon_nucl yes "_struct_mon_prot.label_asym_id" struct_mon_prot yes "_struct_mon_prot_cis.label_asym_id" struct_mon_prot_cis yes "_struct_sheet_range.beg_label_asym_id" struct_sheet_range yes "_struct_sheet_range.end_label_asym_id" struct_sheet_range yes "_struct_site_gen.label_asym_id" struct_site_gen yes # loop_ _item_linked.child_name _item_linked.parent_name "_atom_site.label_asym_id" "_struct_asym.id" "_struct_biol_gen.asym_id" "_struct_asym.id" "_geom_angle.atom_site_label_asym_id_1" "_atom_site.label_asym_id" "_geom_angle.atom_site_label_asym_id_2" "_atom_site.label_asym_id" "_geom_angle.atom_site_label_asym_id_3" "_atom_site.label_asym_id" "_geom_bond.atom_site_label_asym_id_1" "_atom_site.label_asym_id" "_geom_bond.atom_site_label_asym_id_2" "_atom_site.label_asym_id" "_geom_contact.atom_site_label_asym_id_1" "_atom_site.label_asym_id" "_geom_contact.atom_site_label_asym_id_2" "_atom_site.label_asym_id" "_geom_hbond.atom_site_label_asym_id_A" "_atom_site.label_asym_id" "_geom_hbond.atom_site_label_asym_id_D" "_atom_site.label_asym_id" "_geom_hbond.atom_site_label_asym_id_H" "_atom_site.label_asym_id" "_geom_torsion.atom_site_label_asym_id_1" "_atom_site.label_asym_id" "_geom_torsion.atom_site_label_asym_id_2" "_atom_site.label_asym_id" "_geom_torsion.atom_site_label_asym_id_3" "_atom_site.label_asym_id" "_geom_torsion.atom_site_label_asym_id_4" "_atom_site.label_asym_id" "_struct_conf.beg_label_asym_id" "_atom_site.label_asym_id" "_struct_conf.end_label_asym_id" "_atom_site.label_asym_id" "_struct_conn.ptnr1_label_asym_id" "_atom_site.label_asym_id" "_struct_conn.ptnr2_label_asym_id" "_atom_site.label_asym_id" "_struct_mon_nucl.label_asym_id" "_atom_site.label_asym_id" "_struct_mon_prot.label_asym_id" "_atom_site.label_asym_id" "_struct_mon_prot_cis.label_asym_id" "_atom_site.label_asym_id" "_struct_sheet_range.beg_label_asym_id" "_atom_site.label_asym_id" "_struct_sheet_range.end_label_asym_id" "_atom_site.label_asym_id" "_struct_site_gen.label_asym_id" "_atom_site.label_asym_id" # _item_type.code code # loop_ _item_examples.case 1 A 2B3 # save_ # save_struct_biol _category.description ; Data items in the STRUCT_BIOL category record details about the structural elements that form each structure of biological significance. A given crystal structure may contain many different biological structures. A given structural component in the asymmetric unit may be part of more than one biological unit. A given biological structure may involve crystallographic symmetry. For instance, in a structure of a lysozyme-FAB structure, the light- and heavy-chain components of the FAB could be one biological unit, while the two chains of the FAB and the lysozyme could constitute a second biological unit. ; _category.id struct_biol _category.mandatory_code no # _category_key.name "_struct_biol.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_biol.id _struct_biol.details 1 ; significant deviations from twofold symmetry exist in this dimeric enzyme ; 2 ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (2) is roughly twofold symmetric to biological unit (3). Disorder in the protein chain indicated with alternative ID 1 should be used with this biological unit. ; 3 ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. ; ; # save_ # save__struct_biol.details _item_description.description " A description of special aspects of the biological unit." # _item.name "_struct_biol.details" _item.category_id struct_biol _item.mandatory_code no # _item_type.code text # _item_examples.case ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. ; # _pdbx_item_description.name "_struct_biol.details" _pdbx_item_description.description "Enter the description of any special aspects of the biological unit." # _pdbx_item_examples.name "_struct_biol.details" _pdbx_item_examples.case "Gel filtration confirms the dimerization of the protein in solution" _pdbx_item_examples.detail . # save_ # save__struct_biol.id _item_description.description ; The value of _struct_biol.id must uniquely identify a record in the STRUCT_BIOL list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_biol.id" struct_biol yes "_struct_biol_gen.biol_id" struct_biol_gen yes "_struct_biol_keywords.biol_id" struct_biol_keywords yes "_struct_biol_view.biol_id" struct_biol_view yes "_struct_ref.biol_id" struct_ref no # loop_ _item_linked.child_name _item_linked.parent_name "_struct_biol_gen.biol_id" "_struct_biol.id" "_struct_biol_keywords.biol_id" "_struct_biol.id" "_struct_biol_view.biol_id" "_struct_biol.id" "_struct_ref.biol_id" "_struct_biol.id" # _item_type.code line # save_ # save_struct_biol_gen _category.description ; Data items in the STRUCT_BIOL_GEN category record details about the generation of each biological unit. The STRUCT_BIOL_GEN data items provide the specifications of the components that constitute that biological unit, which may include symmetry elements. ; _category.id struct_biol_gen _category.mandatory_code no # loop_ _category_key.name "_struct_biol_gen.biol_id" "_struct_biol_gen.asym_id" "_struct_biol_gen.symmetry" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry 1 A 1_555 1 B 1_555 2 A 1_555 2 B 1_555 2 C 1_555 3 A 1_555 3 B 1_555 3 D 1_555 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id struct_biol_gen # save_ # save__struct_biol_gen.asym_id _item_description.description ; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_struct_biol_gen.asym_id" _item.mandatory_code yes # save_ # save__struct_biol_gen.biol_id _item_description.description ; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category. ; # _item.name "_struct_biol_gen.biol_id" _item.mandatory_code yes # save_ # save__struct_biol_gen.details _item_description.description ; A description of special aspects of the symmetry generation of this portion of the biological structure. ; # _item.name "_struct_biol_gen.details" _item.category_id struct_biol_gen _item.mandatory_code no # _item_type.code text # _item_examples.case ; The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand. ; # save_ # save__struct_biol_gen.symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom set specified by _struct_biol_gen.asym_id to generate a portion of the biological structure. ; # _item.name "_struct_biol_gen.symmetry" _item.category_id struct_biol_gen _item.mandatory_code yes # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save_struct_biol_keywords _category.description ; Data items in the STRUCT_BIOL_KEYWORDS category record keywords that describe each biological unit. ; _category.id struct_biol_keywords _category.mandatory_code no # loop_ _category_key.name "_struct_biol_keywords.biol_id" "_struct_biol_keywords.text" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_biol_keywords.biol_id _struct_biol_keywords.text 1 'aspartyl-protease' 1 'aspartic-protease' 1 'acid-protease' 1 'aspartyl-proteinase' 1 'aspartic-proteinase' 1 'acid-proteinase' 1 'enzyme' 1 'protease' 1 'proteinase' 1 'dimer' 2 'drug-enzyme complex' 2 'inhibitor-enzyme complex' 2 'drug-protease complex' 2 'inhibitor-protease complex' 3 'drug-enzyme complex' 3 'inhibitor-enzyme complex' 3 'drug-protease complex' 3 'inhibitor-protease complex' ; # save_ # save__struct_biol_keywords.biol_id _item_description.description ; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category. ; # _item.name "_struct_biol_keywords.biol_id" _item.mandatory_code yes # save_ # save__struct_biol_keywords.text _item_description.description " Keywords describing this biological entity." # _item.name "_struct_biol_keywords.text" _item.category_id struct_biol_keywords _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case antibody antigen enzyme cytokine tRNA # save_ # save_struct_biol_view _category.description ; Data items in the STRUCT_BIOL_VIEW category record details about how to draw and annotate an informative view of the biological structure. ; _category.id struct_biol_view _category.mandatory_code no # loop_ _category_key.name "_struct_biol_view.biol_id" "_struct_biol_view.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry, (1989), 28, 310-320]. ; _category_examples.case ; _struct_biol_view.biol_id c1 _struct_biol_view.id 1 _struct_biol_view.rot_matrix[1][1] 0.132 _struct_biol_view.rot_matrix[1][2] 0.922 _struct_biol_view.rot_matrix[1][3] -0.363 _struct_biol_view.rot_matrix[2][1] 0.131 _struct_biol_view.rot_matrix[2][2] -0.380 _struct_biol_view.rot_matrix[2][3] -0.916 _struct_biol_view.rot_matrix[3][1] -0.982 _struct_biol_view.rot_matrix[3][2] 0.073 _struct_biol_view.rot_matrix[3][3] -0.172 _struct_biol_view.details ; This view highlights the ATAT-Netropsin interaction in the DNA-drug complex. ; ; # save_ # save__struct_biol_view.biol_id _item_description.description ; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category. ; # _item.name "_struct_biol_view.biol_id" _item.mandatory_code yes # save_ # save__struct_biol_view.details _item_description.description ; A description of special aspects of this view of the biological structure. This data item can be used as a figure legend. ; # _item.name "_struct_biol_view.details" _item.category_id struct_biol_view _item.mandatory_code no # _item_type.code text # _item_examples.case ; The enzyme has been oriented with the molecular twofold axis aligned with the horizontal axis of the figure. ; # save_ # save__struct_biol_view.id _item_description.description ; The value of _struct_biol_view.id must uniquely identify a record in the STRUCT_BIOL_VIEW list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_struct_biol_view.id" _item.category_id struct_biol_view _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "Figure 1" "unliganded enzyme" "view down enzyme active site" # save_ # save__struct_biol_view.rot_matrix[1][1] _item_description.description ; The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[1][1]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_biol_view.rot_matrix[1][2] _item_description.description ; The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[1][2]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_biol_view.rot_matrix[1][3] _item_description.description ; The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[1][3]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_biol_view.rot_matrix[2][1] _item_description.description ; The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[2][1]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_biol_view.rot_matrix[2][2] _item_description.description ; The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[2][2]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_biol_view.rot_matrix[2][3] _item_description.description ; The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[2][3]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_biol_view.rot_matrix[3][1] _item_description.description ; The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[3][1]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_biol_view.rot_matrix[3][2] _item_description.description ; The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[3][2]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_biol_view.rot_matrix[3][3] _item_description.description ; The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_biol_view.rot_matrix[3][3]" _item.category_id struct_biol_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save_struct_conf _category.description ; Data items in the STRUCT_CONF category record details about the backbone conformation of a segment of polymer. Data items in the STRUCT_CONF_TYPE category define the criteria used to identify the backbone conformations. ; _category.id struct_conf _category.mandatory_code no # _category_key.name "_struct_conf.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.details HELX1 HELX_RH_AL_P ARG A 87 GLN A 92 . HELX2 HELX_RH_AL_P ARG B 287 GLN B 292 . STRN1 STRN_P PRO A 1 LEU A 5 . STRN2 STRN_P CYS B 295 PHE B 299 . STRN3 STRN_P CYS A 95 PHE A 299 . STRN4 STRN_P PRO B 201 LEU B 205 . # - - - - data truncated for brevity - - - - TURN1 TURN_TY1P_P ILE A 15 GLN A 18 . TURN2 TURN_TY2_P GLY A 49 GLY A 52 . TURN3 TURN_TY1P_P ILE A 55 HIS A 69 . TURN4 TURN_TY1_P THR A 91 GLY A 94 . # - - - - data truncated for brevity - - - - ; # save_ # save__struct_conf.beg_label_asym_id _item_description.description ; A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conf.beg_label_asym_id" _item.mandatory_code yes # save_ # save__struct_conf.beg_label_comp_id _item_description.description ; A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conf.beg_label_comp_id" _item.mandatory_code yes # save_ # save__struct_conf.beg_label_seq_id _item_description.description ; A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conf.beg_label_seq_id" _item.mandatory_code yes # save_ # save__struct_conf.beg_auth_asym_id _item_description.description ; A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conf.beg_auth_asym_id" _item.mandatory_code no # save_ # save__struct_conf.beg_auth_comp_id _item_description.description ; A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conf.beg_auth_comp_id" _item.mandatory_code no # save_ # save__struct_conf.beg_auth_seq_id _item_description.description ; A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conf.beg_auth_seq_id" _item.mandatory_code no # save_ # save__struct_conf.conf_type_id _item_description.description ; This data item is a pointer to _struct_conf_type.id in the STRUCT_CONF_TYPE category. ; # _item.name "_struct_conf.conf_type_id" _item.mandatory_code yes # save_ # save__struct_conf.details _item_description.description " A description of special aspects of the conformation assignment." # _item.name "_struct_conf.details" _item.category_id struct_conf _item.mandatory_code no # _item_type.code text # save_ # save__struct_conf.end_label_asym_id _item_description.description ; A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conf.end_label_asym_id" _item.mandatory_code yes # save_ # save__struct_conf.end_label_comp_id _item_description.description ; A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conf.end_label_comp_id" _item.mandatory_code yes # save_ # save__struct_conf.end_label_seq_id _item_description.description ; A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conf.end_label_seq_id" _item.mandatory_code yes # save_ # save__struct_conf.end_auth_asym_id _item_description.description ; A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conf.end_auth_asym_id" _item.mandatory_code no # save_ # save__struct_conf.end_auth_comp_id _item_description.description ; A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conf.end_auth_comp_id" _item.mandatory_code no # save_ # save__struct_conf.end_auth_seq_id _item_description.description ; A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conf.end_auth_seq_id" _item.mandatory_code no # save_ # save__struct_conf.id _item_description.description ; The value of _struct_conf.id must uniquely identify a record in the STRUCT_CONF list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_struct_conf.id" _item.category_id struct_conf _item.mandatory_code yes # _item_type.code code # save_ # save_struct_conf_type _category.description ; Data items in the STRUCT_CONF_TYPE category record details about the criteria used to identify backbone conformations of a segment of polymer. ; _category.id struct_conf_type _category.mandatory_code no # _category_key.name "_struct_conf_type.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_conf_type.id _struct_conf_type.criteria _struct_conf_type.reference HELX_RH_AL_P 'author judgement' . STRN_P 'author judgement' . TURN_TY1_P 'author judgement' . TURN_TY1P_P 'author judgement' . TURN_TY2_P 'author judgement' . TURN_TY2P_P 'author judgement' . ; # save_ # save__struct_conf_type.criteria _item_description.description " The criteria used to assign this conformation type." # _item.name "_struct_conf_type.criteria" _item.category_id struct_conf_type _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "author judgement" "phi=54-74, psi=30-50" # save_ # save__struct_conf_type.id _item_description.description ; The descriptor that categorizes the type of the conformation of the backbone of the polymer (whether protein or nucleic acid). Explicit values for the torsion angles that define each conformation are not given here, but it is expected that the author would provide such information in either the _struct_conf_type.criteria or _struct_conf_type.reference data items, or both. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_conf_type.id" struct_conf_type yes "_struct_conf.conf_type_id" struct_conf yes # _item_linked.child_name "_struct_conf.conf_type_id" _item_linked.parent_name "_struct_conf_type.id" # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail BEND ; region with high backbone curvature without specific hydrogen bonding, a bend at residue i occurs when the angle between C$\_alpha(i)-C_\alpha(i-2) and C_\alpha(i+2) - C_\alpha(i)$ is greater than 70 degrees (protein) ; HELX_P ; helix with handedness and type not specified (protein) ; HELX_OT_P ; helix with handedness and type that do not conform to an accepted category (protein) ; HELX_RH_P ; right-handed helix with type not specified (protein) ; HELX_RH_OT_P ; right-handed helix with type that does not conform to an accepted category (protein) ; HELX_RH_AL_P "right-handed alpha helix (protein)" HELX_RH_GA_P "right-handed gamma helix (protein)" HELX_RH_OM_P "right-handed omega helix (protein)" HELX_RH_PI_P "right-handed pi helix (protein)" HELX_RH_27_P "right-handed 2-7 helix (protein)" HELX_RH_3T_P "right-handed 3-10 helix (protein)" HELX_RH_PP_P "right-handed polyproline helix (protein)" HELX_LH_P ; left-handed helix with type not specified (protein) ; HELX_LH_OT_P ; left-handed helix with type that does not conform to an accepted category (protein) ; HELX_LH_AL_P "left-handed alpha helix (protein)" HELX_LH_GA_P "left-handed gamma helix (protein)" HELX_LH_OM_P "left-handed omega helix (protein)" HELX_LH_PI_P "left-handed pi helix (protein)" HELX_LH_27_P "left-handed 2-7 helix (protein)" HELX_LH_3T_P "left-handed 3-10 helix (protein)" HELX_LH_PP_P "left-handed polyproline helix (protein)" HELX_N ; helix with handedness and type not specified (nucleic acid) ; HELX_OT_N ; helix with handedness and type that do not conform to an accepted category (nucleic acid) ; HELX_RH_N ; right-handed helix with type not specified (nucleic acid) ; HELX_RH_OT_N ; right-handed helix with type that does not conform to an accepted category (nucleic acid) ; HELX_RH_A_N "right-handed A helix (nucleic acid)" HELX_RH_B_N "right-handed B helix (nucleic acid)" HELX_RH_Z_N "right-handed Z helix (nucleic acid)" HELX_LH_N ; left-handed helix with type not specified (nucleic acid) ; HELX_LH_OT_N ; left-handed helix with type that does not conform to an accepted category (nucleic acid) ; HELX_LH_A_N "left-handed A helix (nucleic acid)" HELX_LH_B_N "left-handed B helix (nucleic acid)" HELX_LH_Z_N "left-handed Z helix (nucleic acid)" TURN_P "turn with type not specified (protein)" TURN_OT_P ; turn with type that does not conform to an accepted category (protein) ; TURN_TY1_P "type I turn (protein)" TURN_TY1P_P "type I prime turn (protein)" TURN_TY2_P "type II turn (protein)" TURN_TY2P_P "type II prime turn (protein)" TURN_TY3_P "type III turn (protein)" TURN_TY3P_P "type III prime turn (protein)" STRN "beta strand (protein)" OTHER "secondary structure type that does not conform to an accepted category, random coil (protein)" # save_ # save__struct_conf_type.reference _item_description.description ; A literature reference that defines the criteria used to assign this conformation type and subtype. ; # _item.name "_struct_conf_type.reference" _item.category_id struct_conf_type _item.mandatory_code no # _item_type.code text # save_ # save_struct_conn _category.description ; Data items in the STRUCT_CONN category record details about the connections between portions of the structure. These can be hydrogen bonds, salt bridges, disulfide bridges and so on. The STRUCT_CONN_TYPE records define the criteria used to identify these connections. ; _category.id struct_conn _category.mandatory_code no # _category_key.name "_struct_conn.id" # loop_ _category_group.id inclusive_group struct_group # _pdbx_category_description.id struct_conn _pdbx_category_description.description "Nonstandard residue linkage. The LINK records specify connectivity between residues that is not implied by the primary structure. Connectivity is expressed in terms of the atom names. This record supplements information given in CONECT records." # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.details C1 saltbr ARG A 87 NZ1 positive 1_555 GLU A 92 OE1 negative 1_555 . C2 hydrog ARG B 287 N donor 1_555 GLY B 292 O acceptor 1_555 . # - - - - data truncated for brevity - - - - ; # save_ # save__struct_conn.conn_type_id _item_description.description ; This data item is a pointer to _struct_conn_type.id in the STRUCT_CONN_TYPE category. ; # _item.name "_struct_conn.conn_type_id" _item.mandatory_code yes # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_struct_conn.conn_type_id" covale . "_struct_conn.conn_type_id" disulf . "_struct_conn.conn_type_id" metalc . # loop_ _item_enumeration.value _item_enumeration.detail covale . disulf . metalc . hydrog . # save_ # save__struct_conn.details _item_description.description " A description of special aspects of the connection." # _item.name "_struct_conn.details" _item.category_id struct_conn _item.mandatory_code no # _item_type.code text # _item_examples.case "disulfide bridge C-S-S-C is highly distorted" # save_ # save__struct_conn.id _item_description.description ; The value of _struct_conn.id must uniquely identify a record in the STRUCT_CONN list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_struct_conn.id" _item.category_id struct_conn _item.mandatory_code yes # _item_type.code code # save_ # save__struct_conn.ptnr1_label_alt_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_struct_conn.ptnr1_label_alt_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr1_label_asym_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr1_label_asym_id" _item.mandatory_code yes # save_ # save__struct_conn.ptnr1_label_atom_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_struct_conn.ptnr1_label_atom_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr1_label_comp_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr1_label_comp_id" _item.mandatory_code yes # save_ # save__struct_conn.ptnr1_label_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr1_label_seq_id" _item.mandatory_code yes # save_ # save__struct_conn.ptnr1_auth_asym_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr1_auth_asym_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr1_auth_atom_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr1_auth_atom_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr1_auth_comp_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr1_auth_comp_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr1_auth_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr1_auth_seq_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr1_role _item_description.description ; The chemical or structural role of the first partner in the structure connection. ; # _item.name "_struct_conn.ptnr1_role" _item.category_id struct_conn _item.mandatory_code no # _item_type.code uline # loop_ _item_examples.case donor acceptor negative positive metal "metal coordination" # save_ # save__struct_conn.ptnr1_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom set specified by _struct_conn.ptnr1_label* to generate the first partner in the structure connection. ; # _item.name "_struct_conn.ptnr1_symmetry" _item.category_id struct_conn _item.mandatory_code no # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__struct_conn.ptnr2_label_alt_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_struct_conn.ptnr2_label_alt_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr2_label_asym_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr2_label_asym_id" _item.mandatory_code yes # save_ # save__struct_conn.ptnr2_label_atom_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_struct_conn.ptnr2_label_atom_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr2_label_comp_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr2_label_comp_id" _item.mandatory_code yes # save_ # save__struct_conn.ptnr2_label_seq_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr2_label_seq_id" _item.mandatory_code yes # save_ # save__struct_conn.ptnr2_auth_asym_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr2_auth_asym_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr2_auth_atom_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr2_auth_atom_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr2_auth_comp_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr2_auth_comp_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr2_auth_seq_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conn.ptnr2_auth_seq_id" _item.mandatory_code no # save_ # save__struct_conn.ptnr2_role _item_description.description ; The chemical or structural role of the second partner in the structure connection. ; # _item.name "_struct_conn.ptnr2_role" _item.category_id struct_conn _item.mandatory_code no # _item_type.code uline # loop_ _item_examples.case donor acceptor negative positive metal "metal coordination" # save_ # save__struct_conn.ptnr2_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom set specified by _struct_conn.ptnr2_label* to generate the second partner in the structure connection. ; # _item.name "_struct_conn.ptnr2_symmetry" _item.category_id struct_conn _item.mandatory_code no # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save_struct_conn_type _category.description ; Data items in the STRUCT_CONN_TYPE category record details about the criteria used to identify interactions between portions of the structure. ; _category.id struct_conn_type _category.mandatory_code no # _category_key.name "_struct_conn_type.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference saltbr 'negative to positive distance > 2.5 \%A, < 3.2 \%A' . hydrog 'NO distance > 2.5\%A, < 3.5\%A, NOC angle < 120 degrees' . ; # save_ # save__struct_conn_type.criteria _item_description.description " The criteria used to define the interaction." # _item.name "_struct_conn_type.criteria" _item.category_id struct_conn_type _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "O to N distance > 2.5 \%A, < 3.2 \%A" "authors judgement" # save_ # save__struct_conn_type.id _item_description.description " The chemical or structural type of the interaction." # loop_ _item.name _item.category_id _item.mandatory_code "_struct_conn_type.id" struct_conn_type yes "_struct_conn.conn_type_id" struct_conn yes # _item_linked.child_name "_struct_conn.conn_type_id" _item_linked.parent_name "_struct_conn_type.id" # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail covale "covalent bond" disulf "disulfide bridge" hydrog "hydrogen bond" metalc "metal coordination" mismat "mismatched base pairs" saltbr "ionic interaction" modres "covalent residue modification" covale_base "covalent modification of a nucleotide base" covale_sugar "covalent modification of a nucleotide sugar" covale_phosphate "covalent modification of a nucleotide phosphate" # save_ # save__struct_conn_type.reference _item_description.description ; A reference that specifies the criteria used to define the interaction. ; # _item.name "_struct_conn_type.reference" _item.category_id struct_conn_type _item.mandatory_code no # _item_type.code text # save_ # save_struct_keywords _category.description ; Data items in the STRUCT_KEYWORDS category specify keywords that describe the chemical structure in this entry. ; _category.id struct_keywords _category.mandatory_code no # _category_key.name "_struct_keywords.entry_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_keywords.entry_id _struct_keywords.text '5HVP' 'enzyme-inhibitor complex, aspartyl protease, static disorder' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id struct_keywords # save_ # save__struct_keywords.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_struct_keywords.entry_id" _item.mandatory_code yes # save_ # save__struct_keywords.text _item_description.description " Keywords describing this structure." # _item.name "_struct_keywords.text" _item.category_id struct_keywords _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "serine protease" "inhibited complex" "high-resolution refinement" # _pdbx_item.name "_struct_keywords.text" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_struct_keywords.text" _pdbx_item_description.description "Provide the list of keywords that describe your entry (functional class, metabolic role, biological or chemical activity, structural classification, etc.). These will be used to categorize your submission (assign header, function of the small molecule, etc.), and to search the entry within the archive. The keywords should not include long phrases or sentences" # _pdbx_item_examples.name "_struct_keywords.text" _pdbx_item_examples.case "Inhibitor, Complex, Isomerase..." _pdbx_item_examples.detail . # save_ # save_struct_mon_details _category.description ; Data items in the STRUCT_MON_DETAILS category record details about specifics of calculations summarized in data items in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can include the coefficients used in map calculations, the radii used for including points in a calculation and so on. ; _category.id struct_mon_details _category.mandatory_code no # _category_key.name "_struct_mon_details.entry_id" # loop_ _category_group.id inclusive_group struct_group # save_ # save__struct_mon_details.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_struct_mon_details.entry_id" _item.mandatory_code yes # save_ # save__struct_mon_details.prot_cis _item_description.description ; An ideal cis peptide bond would have an omega torsion angle of zero. This data item gives the value in degrees by which the observed torsion angle can differ from 0.0 and still be considered cis. ; # _item.name "_struct_mon_details.prot_cis" _item.category_id struct_mon_details _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 30.0 # save_ # save__struct_mon_details.RSCC _item_description.description ; This data item describes the specifics of the calculations that generated the values given in _struct_mon_prot.RSCC_all, _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation. ; # _item.name "_struct_mon_details.RSCC" _item.category_id struct_mon_details _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case ; The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation. ; ; The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation. ; # save_ # save__struct_mon_details.RSR _item_description.description ; This data item describes the specifics of the calculations that generated the values given in _struct_mon_prot.RSR_all, _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation. ; # _item.name "_struct_mon_details.RSR" _item.category_id struct_mon_details _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case ; The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation. ; ; The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation. ; # save_ # save_struct_mon_nucl _category.description ; Data items in the STRUCT_MON_NUCL category record details about structural properties of a nucleic acid when analyzed at the monomer level. Analogous data items for proteins are given in the STRUCT_MON_PROT category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category. ; _category.id struct_mon_nucl _category.mandatory_code no # loop_ _category_key.name "_struct_mon_nucl.label_alt_id" "_struct_mon_nucl.label_asym_id" "_struct_mon_nucl.label_comp_id" "_struct_mon_nucl.label_seq_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on NDB structure BDL028. ; _category_examples.case ; loop_ _struct_mon_nucl.label_comp_id _struct_mon_nucl.label_seq_id _struct_mon_nucl.label_asym_id _struct_mon_nucl.label_alt_id _struct_mon_nucl.alpha _struct_mon_nucl.beta _struct_mon_nucl.gamma _struct_mon_nucl.delta _struct_mon_nucl.epsilon _struct_mon_nucl.zeta C 1 A A . . 29.9 131.9 222.1 174.2 G 2 A A 334.0 130.6 33.1 125.6 167.6 270.9 T 3 A A 258.2 178.7 101.0 114.6 216.6 259.3 # ---- abbreviated list ----- ; # save_ # save__struct_mon_nucl.alpha _item_description.description ; The value in degrees of the backbone torsion angle alpha (O3'-P-O5'-C5'). ; # _item.name "_struct_mon_nucl.alpha" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.auth_asym_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_mon_nucl.auth_asym_id" _item.mandatory_code no # save_ # save__struct_mon_nucl.auth_comp_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_mon_nucl.auth_comp_id" _item.mandatory_code no # save_ # save__struct_mon_nucl.auth_seq_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_mon_nucl.auth_seq_id" _item.mandatory_code no # save_ # save__struct_mon_nucl.beta _item_description.description ; The value in degrees of the backbone torsion angle beta (P-O5'-C5'-C4'). ; # _item.name "_struct_mon_nucl.beta" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.chi1 _item_description.description ; The value in degrees of the sugar-base torsion angle chi1 (O4'-C1'-N1-C2). ; # _item.name "_struct_mon_nucl.chi1" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.chi2 _item_description.description ; The value in degrees of the sugar-base torsion angle chi2 (O4'-C1'-N9-C4). ; # _item.name "_struct_mon_nucl.chi2" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.delta _item_description.description ; The value in degrees of the backbone torsion angle delta (C5'-C4'-C3'-O3'). ; # _item.name "_struct_mon_nucl.delta" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.details _item_description.description ; A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation. ; # _item.name "_struct_mon_nucl.details" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_examples.case ; Part of the phosphodiester backbone not in density. ; # save_ # save__struct_mon_nucl.epsilon _item_description.description ; The value in degrees of the backbone torsion angle epsilon (C4'-C3'-O3'-P). ; # _item.name "_struct_mon_nucl.epsilon" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.gamma _item_description.description ; The value in degrees of the backbone torsion angle gamma (O5'-C5'-C4'-C3'). ; # _item.name "_struct_mon_nucl.gamma" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.label_alt_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_struct_mon_nucl.label_alt_id" _item.mandatory_code yes # save_ # save__struct_mon_nucl.label_asym_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_mon_nucl.label_asym_id" _item.mandatory_code yes # save_ # save__struct_mon_nucl.label_comp_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_mon_nucl.label_comp_id" _item.mandatory_code yes # save_ # save__struct_mon_nucl.label_seq_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_mon_nucl.label_seq_id" _item.mandatory_code yes # save_ # save__struct_mon_nucl.mean_B_all _item_description.description ; The mean value of the isotropic displacement parameter for all atoms in the monomer. ; # _item.name "_struct_mon_nucl.mean_B_all" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.mean_B_base _item_description.description ; The mean value of the isotropic displacement parameter for atoms in the base moiety of the nucleic acid monomer. ; # _item.name "_struct_mon_nucl.mean_B_base" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.mean_B_phos _item_description.description ; The mean value of the isotropic displacement parameter for atoms in the phosphate moiety of the nucleic acid monomer. ; # _item.name "_struct_mon_nucl.mean_B_phos" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.mean_B_sugar _item_description.description ; The mean value of the isotropic displacement parameter for atoms in the sugar moiety of the nucleic acid monomer. ; # _item.name "_struct_mon_nucl.mean_B_sugar" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.nu0 _item_description.description ; The value in degrees of the sugar torsion angle nu0 (C4'-O4'-C1'-C2'). ; # _item.name "_struct_mon_nucl.nu0" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.nu1 _item_description.description ; The value in degrees of the sugar torsion angle nu1 (O4'-C1'-C2'-C3'). ; # _item.name "_struct_mon_nucl.nu1" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.nu2 _item_description.description ; The value in degrees of the sugar torsion angle nu2 (C1'-C2'-C3'-C4'). ; # _item.name "_struct_mon_nucl.nu2" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.nu3 _item_description.description ; The value in degrees of the sugar torsion angle nu3 (C2'-C3'-C4'-O4'). ; # _item.name "_struct_mon_nucl.nu3" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.nu4 _item_description.description ; The value in degrees of the sugar torsion angle nu4 (C3'-C4'-O4'-C1'). ; # _item.name "_struct_mon_nucl.nu4" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.P _item_description.description ; P is the phase angle of pseudorotation for five-membered rings. For ribose and deoxyribose sugars in nucleic acids (tau4 +tau1)-(tau3+tau0) P = ATAN (-------------------------) 2tau2 (sin 36+sin 72) If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam, 1972). Ref: Altona, C. & Sundaralingam, M. (1972). J. Am. Chem. Soc. 94, 8205-8212. ; # _item.name "_struct_mon_nucl.P" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.RSCC_all _item_description.description ; The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. ; # _item.name "_struct_mon_nucl.RSCC_all" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.RSCC_base _item_description.description ; The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. ; # _item.name "_struct_mon_nucl.RSCC_base" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.RSCC_phos _item_description.description ; The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. ; # _item.name "_struct_mon_nucl.RSCC_phos" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.RSCC_sugar _item_description.description ; The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. ; # _item.name "_struct_mon_nucl.RSCC_sugar" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.RSR_all _item_description.description ; The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. ; # _item.name "_struct_mon_nucl.RSR_all" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.RSR_base _item_description.description ; The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. ; # _item.name "_struct_mon_nucl.RSR_base" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.RSR_phos _item_description.description ; The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. ; # _item.name "_struct_mon_nucl.RSR_phos" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.RSR_sugar _item_description.description ; The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. ; # _item.name "_struct_mon_nucl.RSR_sugar" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_nucl.tau0 _item_description.description ; The value in degrees of the sugar torsion angle tau0 (C4'-O4'-C1'-C2'). ; # _item.name "_struct_mon_nucl.tau0" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.tau1 _item_description.description ; The value in degrees of the sugar torsion angle tau1 (O4'-C1'-C2'-C3'). ; # _item.name "_struct_mon_nucl.tau1" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.tau2 _item_description.description ; The value in degrees of the sugar torsion angle tau2 (C1'-C2'-C3'-C4'). ; # _item.name "_struct_mon_nucl.tau2" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.tau3 _item_description.description ; The value in degrees of the sugar torsion angle tau3 (C2'-C3'-C4'-O4'). ; # _item.name "_struct_mon_nucl.tau3" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.tau4 _item_description.description ; The value in degrees of the sugar torsion angle tau4 (C3'-C4'-O4'-C1'). ; # _item.name "_struct_mon_nucl.tau4" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.taum _item_description.description ; The maximum amplitude of puckering. This is derived from the pseudorotation value P and the torsion angles in the ribose ring. Tau2= Taum cosP Tau3= Taum cos(P+144) Tau4= Taum cos(P+288) Tau0= Taum cos(P+ 72) Tau1= Taum cos(P+216) ; # _item.name "_struct_mon_nucl.taum" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_nucl.zeta _item_description.description ; The value in degrees of the backbone torsion angle zeta (C3'-O3'-P-O5'). ; # _item.name "_struct_mon_nucl.zeta" _item.category_id struct_mon_nucl _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save_struct_mon_prot _category.description ; Data items in the STRUCT_MON_PROT category record details about structural properties of a protein when analyzed at the monomer level. Analogous data items for nucleic acids are given in the STRUCT_MON_NUCL category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category. ; _category.id struct_mon_prot _category.mandatory_code no # loop_ _category_key.name "_struct_mon_prot.label_alt_id" "_struct_mon_prot.label_asym_id" "_struct_mon_prot.label_comp_id" "_struct_mon_prot.label_seq_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on laboratory records for protein NS1. This example provides details for residue ARG 35. ; _category_examples.case ; _struct_mon_prot.label_comp_id ARG _struct_mon_prot.label_seq_id 35 _struct_mon_prot.label_asym_id A _struct_mon_prot.label_alt_id A _struct_mon_prot.chi1 -67.9 _struct_mon_prot.chi2 -174.7 _struct_mon_prot.chi3 -67.7 _struct_mon_prot.chi4 -86.3 _struct_mon_prot.chi5 4.2 _struct_mon_prot.RSCC_all 0.90 _struct_mon_prot.RSR_all 0.18 _struct_mon_prot.mean_B_all 30.0 _struct_mon_prot.mean_B_main 25.0 _struct_mon_prot.mean_B_side 35.1 _struct_mon_prot.omega 180.1 _struct_mon_prot.phi -60.3 _struct_mon_prot.psi -46.0 ; # save_ # save__struct_mon_prot.chi1 _item_description.description ; The value in degrees of the side-chain torsion angle chi1, for those residues containing such an angle. ; # _item.name "_struct_mon_prot.chi1" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_prot.chi2 _item_description.description ; The value in degrees of the side-chain torsion angle chi2, for those residues containing such an angle. ; # _item.name "_struct_mon_prot.chi2" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_prot.chi3 _item_description.description ; The value in degrees of the side-chain torsion angle chi3, for those residues containing such an angle. ; # _item.name "_struct_mon_prot.chi3" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_prot.chi4 _item_description.description ; The value in degrees of the side-chain torsion angle chi4, for those residues containing such an angle. ; # _item.name "_struct_mon_prot.chi4" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_prot.chi5 _item_description.description ; The value in degrees of the side-chain torsion angle chi5, for those residues containing such an angle. ; # _item.name "_struct_mon_prot.chi5" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_prot.details _item_description.description ; A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation. ; # _item.name "_struct_mon_prot.details" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # loop_ _item_examples.case "very poor density" ; The side chain of this density may occupy alternative conformations, but alternative conformations were not fit in this model. ; ; This residue has a close contact with the bound inhibitor, which may account for the nonstandard conformation of the side chain. ; # save_ # save__struct_mon_prot.label_alt_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_struct_mon_prot.label_alt_id" _item.mandatory_code yes # save_ # save__struct_mon_prot.label_asym_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot.label_asym_id" _item.mandatory_code yes # save_ # save__struct_mon_prot.label_comp_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot.label_comp_id" _item.mandatory_code yes # save_ # save__struct_mon_prot.label_seq_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot.label_seq_id" _item.mandatory_code yes # save_ # save__struct_mon_prot.auth_asym_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot.auth_asym_id" _item.mandatory_code no # save_ # save__struct_mon_prot.auth_comp_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot.auth_comp_id" _item.mandatory_code no # save_ # save__struct_mon_prot.auth_seq_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot.auth_seq_id" _item.mandatory_code no # save_ # save__struct_mon_prot.RSCC_all _item_description.description ; The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. ; # _item.name "_struct_mon_prot.RSCC_all" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.RSCC_main _item_description.description ; The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. ; # _item.name "_struct_mon_prot.RSCC_main" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.RSCC_side _item_description.description ; The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. ; # _item.name "_struct_mon_prot.RSCC_side" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.RSR_all _item_description.description ; The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. ; # _item.name "_struct_mon_prot.RSR_all" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.RSR_main _item_description.description ; The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. ; # _item.name "_struct_mon_prot.RSR_main" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.RSR_side _item_description.description ; The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. ; # _item.name "_struct_mon_prot.RSR_side" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.mean_B_all _item_description.description ; The mean value of the isotropic displacement parameter for all atoms in the monomer. ; # _item.name "_struct_mon_prot.mean_B_all" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.mean_B_main _item_description.description ; The mean value of the isotropic displacement parameter for atoms in the main chain of the monomer. ; # _item.name "_struct_mon_prot.mean_B_main" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.mean_B_side _item_description.description ; The mean value of the isotropic displacement parameter for atoms in the side chain of the monomer. ; # _item.name "_struct_mon_prot.mean_B_side" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # save_ # save__struct_mon_prot.omega _item_description.description " The value in degrees of the main-chain torsion angle omega." # _item.name "_struct_mon_prot.omega" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_prot.phi _item_description.description " The value in degrees of the main-chain torsion angle phi." # _item.name "_struct_mon_prot.phi" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__struct_mon_prot.psi _item_description.description " The value in degrees of the main-chain torsion angle psi." # _item.name "_struct_mon_prot.psi" _item.category_id struct_mon_prot _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save_struct_mon_prot_cis _category.description ; Data items in the STRUCT_MON_PROT_CIS category identify monomers that have been found to have the peptide bond in the cis conformation. The criterion used to select residues to be designated as containing cis peptide bonds is given in _struct_mon_details.prot_cis. ; _category.id struct_mon_prot_cis _category.mandatory_code no # _category_key.name "_struct_mon_prot_cis.pdbx_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield, Profy & Wilson [Science (1994), 264, 82-85]. ; _category_examples.case ; loop_ _struct_mon_prot_cis.pdbx_id _struct_mon_prot_cis.label_comp_id _struct_mon_prot_cis.label_seq_id _struct_mon_prot_cis.label_asym_id _struct_mon_prot_cis.label_alt_id _struct_mon_prot_cis.pdbx_PDB_model_num 1 PRO 8 L . 1 2 PRO 77 L . 1 3 PRO 95 L . 1 4 PRO 141 L . 1 # ----- abbreviated ----- ; # save_ # save__struct_mon_prot_cis.label_alt_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_struct_mon_prot_cis.label_alt_id" _item.mandatory_code yes # save_ # save__struct_mon_prot_cis.label_asym_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot_cis.label_asym_id" _item.mandatory_code yes # save_ # save__struct_mon_prot_cis.label_comp_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot_cis.label_comp_id" _item.mandatory_code yes # save_ # save__struct_mon_prot_cis.label_seq_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot_cis.label_seq_id" _item.mandatory_code yes # save_ # save__struct_mon_prot_cis.auth_asym_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot_cis.auth_asym_id" _item.mandatory_code no # save_ # save__struct_mon_prot_cis.auth_comp_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot_cis.auth_comp_id" _item.mandatory_code no # save_ # save__struct_mon_prot_cis.auth_seq_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_mon_prot_cis.auth_seq_id" _item.mandatory_code no # save_ # save_struct_ncs_dom _category.description ; Data items in the STRUCT_NCS_DOM category record information about the domains in an ensemble of domains related by one or more noncrystallographic symmetry operators. A domain need not correspond to a complete polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain. ; _category.id struct_ncs_dom _category.mandatory_code no # loop_ _category_key.name "_struct_ncs_dom.id" "_struct_ncs_dom.pdbx_ens_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on laboratory records for the collagen-like peptide, HYP-. ; _category_examples.case ; loop_ _struct_ncs_dom.id _struct_ncs_dom.pdbx_ens_id _struct_ncs_dom.details d1 1 'Chains A, B, and C' d2 1 'Chains D, E, and F' ; # save_ # save__struct_ncs_dom.details _item_description.description ; A description of special aspects of the structural elements that comprise a domain in an ensemble of domains related by noncrystallographic symmetry. ; # _item.name "_struct_ncs_dom.details" _item.category_id struct_ncs_dom _item.mandatory_code no # _item_type.code text # _item_examples.case ; The loop between residues 18 and 23 in this domain interacts with a symmetry-related molecule, and thus deviates significantly from the noncrystallographic threefold. ; # save_ # save__struct_ncs_dom.id _item_description.description ; The value of _struct_ncs_dom.id must uniquely identify a record in the STRUCT_NCS_DOM list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_ncs_dom.id" struct_ncs_dom yes "_struct_ncs_dom_lim.dom_id" struct_ncs_dom_lim yes "_struct_ncs_ens_gen.dom_id_1" struct_ncs_ens_gen yes "_struct_ncs_ens_gen.dom_id_2" struct_ncs_ens_gen yes # loop_ _item_linked.child_name _item_linked.parent_name "_struct_ncs_dom_lim.dom_id" "_struct_ncs_dom.id" "_struct_ncs_ens_gen.dom_id_1" "_struct_ncs_dom.id" "_struct_ncs_ens_gen.dom_id_2" "_struct_ncs_dom.id" # _item_type.code code # save_ # save_struct_ncs_dom_lim _category.description ; Data items in the STRUCT_NCS_DOM_LIM category identify the start and end points of polypeptide chain segments that form all or part of a domain in an ensemble of domains related by noncrystallographic symmetry. ; _category.id struct_ncs_dom_lim _category.mandatory_code no # loop_ _category_key.name "_struct_ncs_dom_lim.dom_id" "_struct_ncs_dom_lim.pdbx_ens_id" "_struct_ncs_dom_lim.pdbx_component_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on laboratory records for the collagen-like peptide, HYP-. ; _category_examples.case ; loop_ _struct_ncs_dom_lim.dom_id _struct_ncs_dom_lim.pdbx_ens_id _struct_ncs_dom_lim.pdbx_component_id _struct_ncs_dom_lim.beg_label_alt_id _struct_ncs_dom_lim.beg_label_asym_id _struct_ncs_dom_lim.beg_label_comp_id _struct_ncs_dom_lim.beg_label_seq_id _struct_ncs_dom_lim.end_label_alt_id _struct_ncs_dom_lim.end_label_asym_id _struct_ncs_dom_lim.end_label_comp_id _struct_ncs_dom_lim.end_label_seq_id d1 1 1 . A PRO 1 . A GLY 29 d1 1 2 . B PRO 31 . B GLY 59 d1 1 3 . C PRO 61 . B GLY 89 d2 1 1 . D PRO 91 . D GLY 119 d2 1 2 . E PRO 121 . E GLY 149 d2 1 3 . F PRO 151 . F GLY 179 ; # save_ # save__struct_ncs_dom_lim.beg_label_alt_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. ; # _item.name "_struct_ncs_dom_lim.beg_label_alt_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.beg_label_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_struct_ncs_dom_lim.beg_label_asym_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_ncs_dom_lim.beg_label_asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__struct_ncs_dom_lim.beg_label_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. ; # _item.name "_struct_ncs_dom_lim.beg_label_comp_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.beg_label_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. ; # _item.name "_struct_ncs_dom_lim.beg_label_seq_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code int # save_ # save__struct_ncs_dom_lim.beg_auth_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. ; # _item.name "_struct_ncs_dom_lim.beg_auth_asym_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.beg_auth_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. ; # _item.name "_struct_ncs_dom_lim.beg_auth_comp_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.beg_auth_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_ncs_dom_lim.beg_auth_seq_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.dom_id _item_description.description ; This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category. ; # _item.name "_struct_ncs_dom_lim.dom_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code yes # _item_type.code code # save_ # save__struct_ncs_dom_lim.end_label_alt_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. ; # _item.name "_struct_ncs_dom_lim.end_label_alt_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.end_label_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_struct_ncs_dom_lim.end_label_asym_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_ncs_dom_lim.end_label_asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__struct_ncs_dom_lim.end_label_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. ; # _item.name "_struct_ncs_dom_lim.end_label_comp_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.end_label_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. ; # _item.name "_struct_ncs_dom_lim.end_label_seq_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code int # save_ # save__struct_ncs_dom_lim.end_auth_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. ; # _item.name "_struct_ncs_dom_lim.end_auth_asym_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.end_auth_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. ; # _item.name "_struct_ncs_dom_lim.end_auth_comp_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.end_auth_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. ; # _item.name "_struct_ncs_dom_lim.end_auth_seq_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code code # save_ # save__struct_ncs_dom_lim.selection_details _item_description.description ; A text description of the selection of residues that correspond to this domain. ; # _item.name "_struct_ncs_dom_lim.selection_details" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code text # save_ # save_struct_ncs_ens _category.description ; Data items in the STRUCT_NCS_ENS category record information about ensembles of domains related by noncrystallographic symmetry. The point group of the ensemble when taken as a whole may be specified, as well as any special aspects of the ensemble that require description. ; _category.id struct_ncs_ens _category.mandatory_code no # _category_key.name "_struct_ncs_ens.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on laboratory records for the collagen-like peptide, HYP-. ; _category_examples.case ; _struct_ncs_ens.id en1 _struct_ncs_ens.details ; The ensemble represents the pseudo-twofold symmetry between domains d1 and d2. ; ; # save_ # save__struct_ncs_ens.details _item_description.description " A description of special aspects of the ensemble." # _item.name "_struct_ncs_ens.details" _item.category_id struct_ncs_ens _item.mandatory_code no # _item_type.code text # _item_examples.case ; The ensemble has a slight translation between domains 1 and 4, but overall it can accurately be described as point group 222 ; # save_ # save__struct_ncs_ens.id _item_description.description ; The value of _struct_ncs_ens.id must uniquely identify a record in the STRUCT_NCS_ENS list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_ncs_ens.id" struct_ncs_ens yes "_struct_ncs_ens_gen.ens_id" struct_ncs_ens_gen yes # _item_linked.child_name "_struct_ncs_ens_gen.ens_id" _item_linked.parent_name "_struct_ncs_ens.id" # _item_type.code code # save_ # save__struct_ncs_ens.point_group _item_description.description ; The point group of the ensemble of structural elements related by one or more noncrystallographic symmetry operations. The relationships need not be precise; this data item is intended to give a rough description of the noncrystallographic symmetry relationships. ; # _item.name "_struct_ncs_ens.point_group" _item.category_id struct_ncs_ens _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 3 422 non-proper # save_ # save_struct_ncs_ens_gen _category.description ; Data items in the STRUCT_NCS_ENS_GEN category list domains related by a noncrystallographic symmetry operation and identify the operator. ; _category.id struct_ncs_ens_gen _category.mandatory_code no # loop_ _category_key.name "_struct_ncs_ens_gen.ens_id" "_struct_ncs_ens_gen.dom_id_1" "_struct_ncs_ens_gen.dom_id_2" "_struct_ncs_ens_gen.oper_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on laboratory records for the collagen-like peptide, HYP-. ; _category_examples.case ; _struct_ncs_ens_gen.dom_id_1 d1 _struct_ncs_ens_gen.dom_id_2 d2 _struct_ncs_ens_gen.ens_id en1 _struct_ncs_ens_gen.oper_id 1 ; # save_ # save__struct_ncs_ens_gen.dom_id_1 _item_description.description ; The identifier for the domain that will remain unchanged by the transformation operator. This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category. ; # _item.name "_struct_ncs_ens_gen.dom_id_1" _item.mandatory_code yes # save_ # save__struct_ncs_ens_gen.dom_id_2 _item_description.description ; The identifier for the domain that will be transformed by application of the transformation operator. This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category. ; # _item.name "_struct_ncs_ens_gen.dom_id_2" _item.mandatory_code yes # save_ # save__struct_ncs_ens_gen.ens_id _item_description.description ; This data item is a pointer to _struct_ncs_ens.id in the STRUCT_NCS_ENS category. ; # _item.name "_struct_ncs_ens_gen.ens_id" _item.mandatory_code yes # save_ # save__struct_ncs_ens_gen.oper_id _item_description.description ; This data item is a pointer to _struct_ncs_oper.id in the STRUCT_NCS_OPER category. ; # _item.name "_struct_ncs_ens_gen.oper_id" _item.mandatory_code yes # _item_type.code int # save_ # save_struct_ncs_oper _category.description ; Data items in the STRUCT_NCS_OPER category describe the noncrystallographic symmetry operations. Each operator is specified as a matrix and a subsequent translation vector. Operators need not represent proper rotations. ; _category.id struct_ncs_oper _category.mandatory_code no # _category_key.name "_struct_ncs_oper.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on laboratory records for the protein NS1. ; _category_examples.case ; _struct_ncs_oper.id 1 _struct_ncs_oper.code given _struct_ncs_oper.matrix[1][1] 0.247 _struct_ncs_oper.matrix[1][2] 0.935 _struct_ncs_oper.matrix[1][3] 0.256 _struct_ncs_oper.matrix[2][1] 0.929 _struct_ncs_oper.matrix[2][2] 0.153 _struct_ncs_oper.matrix[2][3] 0.337 _struct_ncs_oper.matrix[3][1] 0.276 _struct_ncs_oper.matrix[3][2] 0.321 _struct_ncs_oper.matrix[3][3] -0.906 _struct_ncs_oper.vector[1] -8.253 _struct_ncs_oper.vector[2] -11.743 _struct_ncs_oper.vector[3] -1.782 _struct_ncs_oper.details ; Matrix and translation vector for pseudo-twofold operation. ; ; # save_ # save__struct_ncs_oper.code _item_description.description ; A code to indicate whether this operator describes a relationship between coordinates all of which are given in the data block (in which case the value of code is 'given'), or whether the operator is used to generate new coordinates from those that are given in the data block (in which case the value of code is 'generate'). ; # _item.name "_struct_ncs_oper.code" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail given ; operator relates coordinates given in the data block ; generate ; operator generates new coordinates from those given in the data block ; # save_ # save__struct_ncs_oper.details _item_description.description ; A description of special aspects of the noncrystallographic symmetry operator. ; # _item.name "_struct_ncs_oper.details" _item.category_id struct_ncs_oper _item.mandatory_code no # _item_type.code text # _item_examples.case ; The operation is given as a precise threefold rotation, despite the fact the best rms fit between domain 1 and domain 2 yields a rotation of 119.7 degrees and a translation of 0.13 angstroms. ; # save_ # save__struct_ncs_oper.id _item_description.description ; The value of _struct_ncs_oper.id must uniquely identify a record in the STRUCT_NCS_OPER list. Note that for PDB _struct_ncs_oper.id must be a number. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_ncs_oper.id" struct_ncs_oper yes "_struct_ncs_ens_gen.oper_id" struct_ncs_ens_gen yes # _item_linked.child_name "_struct_ncs_ens_gen.oper_id" _item_linked.parent_name "_struct_ncs_oper.id" # _item_type.code int # save_ # save__struct_ncs_oper.matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[1][1]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[1][2]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[1][3]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[2][1]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[2][2]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[2][3]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[3][1]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[3][2]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.matrix[3][3]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_ncs_oper.vector[1] _item_description.description ; The [1] element of the three-element vector component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.vector[1]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id vector # _item_type.code float # save_ # save__struct_ncs_oper.vector[2] _item_description.description ; The [2] element of the three-element vector component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.vector[2]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id vector # _item_type.code float # save_ # save__struct_ncs_oper.vector[3] _item_description.description ; The [3] element of the three-element vector component of a noncrystallographic symmetry operation. ; # _item.name "_struct_ncs_oper.vector[3]" _item.category_id struct_ncs_oper _item.mandatory_code yes # _item_sub_category.id vector # _item_type.code float # save_ # save_struct_ref _category.description ; Data items in the STRUCT_REF category allow the author of a data block to relate the entities or biological units described in the data block to information archived in external databases. For references to the sequence of a polymer, the value of the data item _struct_ref.seq_align is used to indicate whether the correspondence between the sequence of the entity or biological unit in the data block and the sequence in the referenced database entry is 'complete' or 'partial'. If this value is 'partial', the region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. Similarly, the value of _struct_ref.seq_dif is used to indicate whether the two sequences contain point differences. If the value is 'yes', the differences may be identified and annotated using data items in the STRUCT_REF_SEQ_DIF category. ; _category.id struct_ref _category.mandatory_code no # _category_key.name "_struct_ref.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_ref.id _struct_ref.entity_id _struct_ref.biol_id _struct_ref.db_name _struct_ref.db_code _struct_ref.seq_align _struct_ref.seq_dif _struct_ref.details 1 1 . 'Genbank' '12345' 'entire' 'yes' . 2 . 2 'PDB' '1ABC' . . ; The structure of the closely related compound, isobutyryl-pepstatin (pepstatin A) in complex with rhizopuspepsin ; ; # save_ # save__struct_ref.biol_id _item_description.description ; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category. ; # _item.name "_struct_ref.biol_id" _item.mandatory_code no # save_ # save__struct_ref.db_code _item_description.description ; The code for this entity or biological unit or for a closely related entity or biological unit in the named database. ; # _item.name "_struct_ref.db_code" _item.category_id struct_ref _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case 1ABC ABCDEF # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_struct_ref.db_code" # save_ # save__struct_ref.db_name _item_description.description ; The name of the database containing reference information about this entity or biological unit. ; # _item.name "_struct_ref.db_name" _item.category_id struct_ref _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case PDB CSD Genbank # _pdbx_item_description.name "_struct_ref.db_name" _pdbx_item_description.description "The name of the database from which the sequence reference is derived" # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_struct_ref.db_name" # save_ # save__struct_ref.details _item_description.description ; A description of special aspects of the relationship between the entity or biological unit described in the data block and that in the referenced database entry. ; # _item.name "_struct_ref.details" _item.category_id struct_ref _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_struct_ref.details" # save_ # save__struct_ref.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_struct_ref.entity_id" _item.mandatory_code yes # _pdbx_item_description.name "_struct_ref.entity_id" _pdbx_item_description.description "The numerical identifier of a unique polymeric sequence within the entry" # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_struct_ref.entity_id" # save_ # save__struct_ref.id _item_description.description ; The value of _struct_ref.id must uniquely identify a record in the STRUCT_REF list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_ref.id" struct_ref yes "_struct_ref_seq.ref_id" struct_ref_seq yes # _item_linked.child_name "_struct_ref_seq.ref_id" _item_linked.parent_name "_struct_ref.id" # _item_type.code code # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_struct_ref.id" # save_ # save__struct_ref.seq_align _item_description.description ; A flag to indicate the scope of the alignment between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. 'entire' indicates that alignment spans the entire length of both sequences (although point differences may occur and can be annotated using the data items in the STRUCT_REF_SEQ_DIF category). 'partial' indicates a partial alignment. The region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. This data item may also take the value '.', indicating that the reference is not to a sequence. ; # _item.name "_struct_ref.seq_align" _item.category_id struct_ref _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail complete "alignment is complete" partial "alignment is partial" # save_ # save__struct_ref.seq_dif _item_description.description ; A flag to indicate the presence ('yes') or absence ('no') of point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. This data item may also take the value '.', indicating that the reference is not to a sequence. ; # _item.name "_struct_ref.seq_dif" _item.category_id struct_ref _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "there are no point differences" n 'abbreviation for "no"' yes "there are point difference" y 'abbreviation for "yes"' # save_ # save_struct_ref_seq _category.description ; Data items in the STRUCT_REF_SEQ category provide a mechanism for indicating and annotating a region (or regions) of alignment between the sequence of an entity or biological unit described in the data block and the sequence in the referenced database entry. ; _category.id struct_ref_seq _category.mandatory_code no # _category_key.name "_struct_ref_seq.align_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on the sequence alignment of CHER from M. xantus (36 to 288) and CHER from S. typhimurium (18 to 276). ; _category_examples.case ; _struct_ref_seq.align_id alg1 _struct_ref_seq.ref_id seqdb1 _struct_ref_seq.seq_align_beg 36 _struct_ref_seq.seq_align_end 288 _struct_ref_seq.db_align_beg 18 _struct_ref_seq.db_align_end 276 _struct_ref_seq.details ; The alignment contains 3 gaps larger than 2 residues ; ; # save_ # save__struct_ref_seq.align_id _item_description.description ; The value of _struct_ref_seq.align_id must uniquely identify a record in the STRUCT_REF_SEQ list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_ref_seq.align_id" struct_ref_seq yes "_struct_ref_seq_dif.align_id" struct_ref_seq_dif yes # _item_linked.child_name "_struct_ref_seq_dif.align_id" _item_linked.parent_name "_struct_ref_seq.align_id" # _item_type.code code # save_ # save__struct_ref_seq.db_align_beg _item_description.description ; The sequence position in the referenced database entry at which the alignment begins. ; # _item.name "_struct_ref_seq.db_align_beg" _item.mandatory_code yes # _item_type.code int # save_ # save__struct_ref_seq.db_align_end _item_description.description ; The sequence position in the referenced database entry at which the alignment ends. ; # _item.name "_struct_ref_seq.db_align_end" _item.mandatory_code yes # _item_type.code int # save_ # save__struct_ref_seq.details _item_description.description " A description of special aspects of the sequence alignment." # _item.name "_struct_ref_seq.details" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code text # save_ # save__struct_ref_seq.ref_id _item_description.description ; This data item is a pointer to _struct_ref.id in the STRUCT_REF category. ; # _item.name "_struct_ref_seq.ref_id" _item.mandatory_code yes # save_ # save__struct_ref_seq.seq_align_beg _item_description.description ; The sequence position in the entity or biological unit described in the data block at which the alignment begins. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_struct_ref_seq.seq_align_beg" _item.mandatory_code yes # save_ # save__struct_ref_seq.seq_align_end _item_description.description ; The sequence position in the entity or biological unit described in the data block at which the alignment ends. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_struct_ref_seq.seq_align_end" _item.mandatory_code yes # save_ # save_struct_ref_seq_dif _category.description ; Data items in the STRUCT_REF_SEQ_DIF category provide a mechanism for indicating and annotating point differences between the sequence of the entity or biological unit described in the data block and the sequence of the referenced database entry. ; _category.id struct_ref_seq_dif _category.mandatory_code no # _category_key.name "_struct_ref_seq_dif.pdbx_ordinal" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on laboratory records for CAP-DNA complex. ; _category_examples.case ; _struct_ref_seq_dif.pdbx_ordinal 1 _struct_ref_seq_dif.align_id algn2 _struct_ref_seq_dif.seq_num 181 _struct_ref_seq_dif.db_mon_id GLU _struct_ref_seq_dif.mon_id PHE _struct_ref_seq_dif.details ; A point mutation was introduced in the CAP at position 181 substituting PHE for GLU. ; ; # save_ # save__struct_ref_seq_dif.align_id _item_description.description ; This data item is a pointer to _struct_ref_seq.align_id in the STRUCT_REF_SEQ category. ; # _item.name "_struct_ref_seq_dif.align_id" _item.mandatory_code yes # save_ # save__struct_ref_seq_dif.db_mon_id _item_description.description ; The monomer type found at this position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_struct_ref_seq_dif.db_mon_id" _item.mandatory_code no # _item_type.code ucode # _pdbx_item_description.name "_struct_ref_seq_dif.db_mon_id" _pdbx_item_description.description "The wwPDB chemical component dictionary 3-letter identifier for the discrepant residue in the database sequence reference" # save_ # save__struct_ref_seq_dif.details _item_description.description ; A description of special aspects of the point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. ; # _item.name "_struct_ref_seq_dif.details" _item.category_id struct_ref_seq_dif _item.mandatory_code no # _item_type.code text # _pdbx_item_description.name "_struct_ref_seq_dif.details" _pdbx_item_description.description "The description of the sequence discrepancy. If the nature of the sequence discrepancy is not described by any of the enumerated options, details should be entered in the available text box." # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_struct_ref_seq_dif.details" "engineered mutation" . "_struct_ref_seq_dif.details" "cloning artifact" . "_struct_ref_seq_dif.details" variant . "_struct_ref_seq_dif.details" "expression tag" . "_struct_ref_seq_dif.details" insertion . "_struct_ref_seq_dif.details" deletion . "_struct_ref_seq_dif.details" chromophore . "_struct_ref_seq_dif.details" linker . "_struct_ref_seq_dif.details" conflict . "_struct_ref_seq_dif.details" acetylation . "_struct_ref_seq_dif.details" amidation . "_struct_ref_seq_dif.details" "initiating methionine" . "_struct_ref_seq_dif.details" "modified residue" . "_struct_ref_seq_dif.details" microheterogeneity . "_struct_ref_seq_dif.details" "microheterogeneity/modified residue" . # save_ # save__struct_ref_seq_dif.mon_id _item_description.description ; The monomer type found at this position in the sequence of the entity or biological unit described in this data block. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_struct_ref_seq_dif.mon_id" _item.mandatory_code no # _item_type.code ucode # _pdbx_item_description.name "_struct_ref_seq_dif.mon_id" _pdbx_item_description.description "The reported wwPDB chemical component dictionary 3-letter identifier for the discrepant residue" # save_ # save__struct_ref_seq_dif.seq_num _item_description.description ; This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_struct_ref_seq_dif.seq_num" _item.mandatory_code no # _item_type.code int # save_ # save_struct_sheet _category.description ; Data items in the STRUCT_SHEET category record details about the beta-sheets. ; _category.id struct_sheet _category.mandatory_code no # _category_key.name "_struct_sheet.id" # loop_ _category_group.id inclusive_group struct_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - simple beta-barrel. N O N O N O N O N O N O 10--11--12--13--14--15--16--17--18--19--20 strand_a N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 30--31--32--33--34--35--36--37--38--39--40 strand_b N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 50--51--52--53--54--55--56--57--58--59--60 strand_c N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 70--71--72--73--74--75--76--77--78--79--80 strand_d N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 90--91--92--93--94--95--96--97--98--99-100 strand_e N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 110-111-112-113-114-115-116-117-118-119-120 strand_f N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 130-131-132-133-134-135-136-137-138-139-140 strand_g N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 150-151-152-153-154-155-156-157-158-159-160 strand_h N O N O N O N O N O / \ / \ / \ / \ / \ ; ; _struct_sheet.id sheet_1 _struct_sheet.type 'beta-barrel' _struct_sheet.number_strands 8 _struct_sheet.details . ; ; Example 2 - five stranded mixed-sense sheet with one two-piece strand. N O N O N O N O -10--11--12--13--14--15--16--17--18-> strand_a N O N O N O N O N O | | | | | | | | | | O N O N O N O N O N <-119-118-117-116-115-114-113-112-111-110- strand_b O N O N O N O N O N \ / \ / \ / \ / \ O N O N O N O N O N O N <-41--40--39--38--37--36--35--34--33--32--31--30- strand_c O N O N O N O N O N O N | | | | | | | | | | | | N O N O N O N O N O N O strand_d1 -50--51--52-> -90--91--92--93--95--95--96--97-> strand_d2 N O N O N O N O N O | | | | | | | | | | | | O N O N O N O N O N O N <-80--79--78--77--76--75--74--73--72--71--70- strand_e O N O N O N O N O N ; ; _struct_sheet.id sheet_2 _struct_sheet.type 'five stranded, mixed-sense' _struct_sheet.number_strands 5 _struct_sheet.details 'strand_d is in two pieces' ; # save_ # save__struct_sheet.details _item_description.description " A description of special aspects of the beta-sheet." # _item.name "_struct_sheet.details" _item.category_id struct_sheet _item.mandatory_code no # _item_type.code text # save_ # save__struct_sheet.id _item_description.description ; The value of _struct_sheet.id must uniquely identify a record in the STRUCT_SHEET list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_sheet.id" struct_sheet yes "_struct_sheet_hbond.sheet_id" struct_sheet_hbond yes "_struct_sheet_order.sheet_id" struct_sheet_order yes "_struct_sheet_range.sheet_id" struct_sheet_range yes "_struct_sheet_topology.sheet_id" struct_sheet_topology yes # loop_ _item_linked.child_name _item_linked.parent_name "_struct_sheet_hbond.sheet_id" "_struct_sheet.id" "_struct_sheet_order.sheet_id" "_struct_sheet.id" "_struct_sheet_range.sheet_id" "_struct_sheet.id" "_struct_sheet_topology.sheet_id" "_struct_sheet.id" # _item_type.code code # save_ # save__struct_sheet.number_strands _item_description.description ; The number of strands in the sheet. If a given range of residues bulges out from the strands, it is still counted as one strand. If a strand is composed of two different regions of polypeptide, it is still counted as one strand, as long as the proper hydrogen- bonding connections are made to adjacent strands. ; # _item.name "_struct_sheet.number_strands" _item.category_id struct_sheet _item.mandatory_code no # _item_type.code int # save_ # save__struct_sheet.type _item_description.description " A simple descriptor for the type of the sheet." # _item.name "_struct_sheet.type" _item.category_id struct_sheet _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case jelly-roll "Rossmann fold" "beta barrel" # save_ # save_struct_sheet_hbond _category.description ; Data items in the STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta- sheet. It is necessary to treat hydrogen bonding independently of the designation of ranges, because the hydrogen bonding may begin in different places for the interactions of a given strand with the one preceding it and the one following it in the sheet. ; _category.id struct_sheet_hbond _category.mandatory_code no # loop_ _category_key.name "_struct_sheet_hbond.sheet_id" "_struct_sheet_hbond.range_id_1" "_struct_sheet_hbond.range_id_2" # loop_ _category_group.id inclusive_group struct_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - simple beta-barrel. ; ; loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_label_seq_id _struct_sheet_hbond.range_2_end_label_atom_id sheet_1 strand_a strand_b 11 N 30 O 19 O 40 N sheet_1 strand_b strand_c 31 N 50 O 39 O 60 N sheet_1 strand_c strand_d 51 N 70 O 59 O 80 N sheet_1 strand_d strand_e 71 N 90 O 89 O 100 N sheet_1 strand_e strand_f 91 N 110 O 99 O 120 N sheet_1 strand_f strand_g 111 N 130 O 119 O 140 N sheet_1 strand_g strand_h 131 N 150 O 139 O 160 N sheet_1 strand_h strand_a 151 N 10 O 159 O 180 N ; ; Example 2 - five stranded mixed-sense sheet with one two-piece strand. ; ; loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_label_seq_id _struct_sheet_hbond.range_2_end_label_atom_id sheet_2 strand_a strand_b 20 N 119 O 18 O 111 N sheet_2 strand_b strand_c 110 N 33 O 118 N 41 O sheet_2 strand_c strand_d1 38 N 52 O 40 O 50 N sheet_2 strand_c strand_d2 30 N 96 O 36 O 90 N sheet_2 strand_d1 strand_e 51 N 80 O 51 O 80 N sheet_2 strand_d2 strand_e 91 N 76 O 97 O 70 N ; # save_ # save__struct_sheet_hbond.range_1_beg_label_atom_id _item_description.description ; A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_1_beg_label_atom_id" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_1_beg_label_seq_id _item_description.description ; A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_1_beg_label_seq_id" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_1_end_label_atom_id _item_description.description ; A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_1_end_label_atom_id" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_1_end_label_seq_id _item_description.description ; A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_1_end_label_seq_id" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_2_beg_label_atom_id _item_description.description ; A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_2_beg_label_atom_id" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_2_beg_label_seq_id _item_description.description ; A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_2_beg_label_seq_id" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_2_end_label_atom_id _item_description.description ; A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_2_end_label_atom_id" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_2_end_label_seq_id _item_description.description ; A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_2_end_label_seq_id" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_1_beg_auth_atom_id _item_description.description ; A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_1_beg_auth_atom_id" _item.mandatory_code no # save_ # save__struct_sheet_hbond.range_1_beg_auth_seq_id _item_description.description ; A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_1_beg_auth_seq_id" _item.mandatory_code no # save_ # save__struct_sheet_hbond.range_1_end_auth_atom_id _item_description.description ; A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_1_end_auth_atom_id" _item.mandatory_code no # save_ # save__struct_sheet_hbond.range_1_end_auth_seq_id _item_description.description ; A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_1_end_auth_seq_id" _item.mandatory_code no # save_ # save__struct_sheet_hbond.range_2_beg_auth_atom_id _item_description.description ; A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_2_beg_auth_atom_id" _item.mandatory_code no # save_ # save__struct_sheet_hbond.range_2_beg_auth_seq_id _item_description.description ; A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_2_beg_auth_seq_id" _item.mandatory_code no # save_ # save__struct_sheet_hbond.range_2_end_auth_atom_id _item_description.description ; A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_2_end_auth_atom_id" _item.mandatory_code no # save_ # save__struct_sheet_hbond.range_2_end_auth_seq_id _item_description.description ; A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_hbond.range_2_end_auth_seq_id" _item.mandatory_code no # save_ # save__struct_sheet_hbond.range_id_1 _item_description.description ; This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. ; # _item.name "_struct_sheet_hbond.range_id_1" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.range_id_2 _item_description.description ; This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. ; # _item.name "_struct_sheet_hbond.range_id_2" _item.mandatory_code yes # save_ # save__struct_sheet_hbond.sheet_id _item_description.description ; This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category. ; # _item.name "_struct_sheet_hbond.sheet_id" _item.mandatory_code yes # save_ # save_struct_sheet_order _category.description ; Data items in the STRUCT_SHEET_ORDER category record details about the order of the residue ranges that form a beta-sheet. All order links are pairwise and the specified pairs are assumed to be adjacent to one another in the sheet. These data items are an alternative to the STRUCT_SHEET_TOPOLOGY data items and they allow all manner of sheets to be described. ; _category.id struct_sheet_order _category.mandatory_code no # loop_ _category_key.name "_struct_sheet_order.sheet_id" "_struct_sheet_order.range_id_1" "_struct_sheet_order.range_id_2" # loop_ _category_group.id inclusive_group struct_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - simple beta-barrel. ; ; loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense sheet_1 strand_a strand_b +1 parallel sheet_1 strand_b strand_c +1 parallel sheet_1 strand_c strand_d +1 parallel sheet_1 strand_d strand_e +1 parallel sheet_1 strand_e strand_f +1 parallel sheet_1 strand_f strand_g +1 parallel sheet_1 strand_g strand_h +1 parallel sheet_1 strand_h strand_a +1 parallel ; ; Example 2 - five stranded mixed-sense sheet with one two-piece strand. ; ; loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense sheet_2 strand_a strand_b +1 anti-parallel sheet_2 strand_b strand_c +1 parallel sheet_2 strand_c strand_d1 +1 anti-parallel sheet_2 strand_c strand_d2 +1 anti-parallel sheet_2 strand_d1 strand_e +1 anti-parallel sheet_2 strand_d2 strand_e +1 anti-parallel ; # save_ # save__struct_sheet_order.offset _item_description.description ; Designates the relative position in the sheet, plus or minus, of the second residue range to the first. ; # _item.name "_struct_sheet_order.offset" _item.category_id struct_sheet_order _item.mandatory_code no # _item_type.code int # save_ # save__struct_sheet_order.range_id_1 _item_description.description ; This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. ; # _item.name "_struct_sheet_order.range_id_1" _item.mandatory_code yes # save_ # save__struct_sheet_order.range_id_2 _item_description.description ; This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. ; # _item.name "_struct_sheet_order.range_id_2" _item.mandatory_code yes # save_ # save__struct_sheet_order.sense _item_description.description ; A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another. ; # _item.name "_struct_sheet_order.sense" _item.category_id struct_sheet_order _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value parallel anti-parallel # save_ # save__struct_sheet_order.sheet_id _item_description.description ; This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category. ; # _item.name "_struct_sheet_order.sheet_id" _item.mandatory_code yes # save_ # save_struct_sheet_range _category.description ; Data items in the STRUCT_SHEET_RANGE category record details about the residue ranges that form a beta-sheet. Residues are included in a range if they made beta-sheet-type hydrogen-bonding interactions with at least one adjacent strand and if there are at least two residues in the range. ; _category.id struct_sheet_range _category.mandatory_code no # loop_ _category_key.name "_struct_sheet_range.sheet_id" "_struct_sheet_range.id" # loop_ _category_group.id inclusive_group struct_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - simple beta-barrel. ; ; loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.symmetry sheet_1 strand_a ala A 20 ala A 30 1_555 sheet_1 strand_b ala A 40 ala A 50 1_555 sheet_1 strand_c ala A 60 ala A 70 1_555 sheet_1 strand_d ala A 80 ala A 90 1_555 sheet_1 strand_e ala A 100 ala A 110 1_555 sheet_1 strand_f ala A 120 ala A 130 1_555 sheet_1 strand_g ala A 140 ala A 150 1_555 sheet_1 strand_h ala A 160 ala A 170 1_555 ; ; Example 2 - five stranded mixed-sense sheet with one two-piece strand. ; ; loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.symmetry sheet_2 strand_a ala A 10 ala A 18 1_555 sheet_2 strand_b ala A 110 ala A 119 1_555 sheet_2 strand_c ala A 30 ala A 41 1_555 sheet_2 strand_d1 ala A 50 ala A 52 1_555 sheet_2 strand_d2 ala A 90 ala A 97 1_555 sheet_2 strand_e ala A 70 ala A 80 1_555 ; # save_ # save__struct_sheet_range.beg_label_asym_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_struct_sheet_range.beg_label_asym_id" _item.mandatory_code yes # save_ # save__struct_sheet_range.beg_label_comp_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_struct_sheet_range.beg_label_comp_id" _item.mandatory_code yes # save_ # save__struct_sheet_range.beg_label_seq_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_range.beg_label_seq_id" _item.mandatory_code yes # save_ # save__struct_sheet_range.end_label_asym_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_struct_sheet_range.end_label_asym_id" _item.mandatory_code yes # save_ # save__struct_sheet_range.end_label_comp_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_struct_sheet_range.end_label_comp_id" _item.mandatory_code yes # save_ # save__struct_sheet_range.end_label_seq_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_range.end_label_seq_id" _item.mandatory_code yes # save_ # save__struct_sheet_range.beg_auth_asym_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_range.beg_auth_asym_id" _item.mandatory_code no # save_ # save__struct_sheet_range.beg_auth_comp_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_range.beg_auth_comp_id" _item.mandatory_code no # save_ # save__struct_sheet_range.beg_auth_seq_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_range.beg_auth_seq_id" _item.mandatory_code no # save_ # save__struct_sheet_range.end_auth_asym_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_range.end_auth_asym_id" _item.mandatory_code no # save_ # save__struct_sheet_range.end_auth_comp_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_range.end_auth_comp_id" _item.mandatory_code no # save_ # save__struct_sheet_range.end_auth_seq_id _item_description.description ; A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_sheet_range.end_auth_seq_id" _item.mandatory_code no # save_ # save__struct_sheet_range.id _item_description.description ; The value of _struct_sheet_range.id must uniquely identify a range in a given sheet in the STRUCT_SHEET_RANGE list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_sheet_range.id" struct_sheet_range yes "_struct_sheet_hbond.range_id_1" struct_sheet_hbond yes "_struct_sheet_hbond.range_id_2" struct_sheet_hbond yes "_struct_sheet_order.range_id_1" struct_sheet_order yes "_struct_sheet_order.range_id_2" struct_sheet_order yes "_struct_sheet_topology.range_id_1" struct_sheet_topology yes "_struct_sheet_topology.range_id_2" struct_sheet_topology yes # loop_ _item_linked.child_name _item_linked.parent_name "_struct_sheet_hbond.range_id_1" "_struct_sheet_range.id" "_struct_sheet_hbond.range_id_2" "_struct_sheet_range.id" "_struct_sheet_order.range_id_1" "_struct_sheet_range.id" "_struct_sheet_order.range_id_2" "_struct_sheet_range.id" "_struct_sheet_topology.range_id_1" "_struct_sheet_range.id" "_struct_sheet_topology.range_id_2" "_struct_sheet_range.id" # _item_type.code code # save_ # save__struct_sheet_range.sheet_id _item_description.description ; This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category. ; # _item.name "_struct_sheet_range.sheet_id" _item.mandatory_code yes # save_ # save__struct_sheet_range.symmetry _item_description.description ; Describes the symmetry operation that should be applied to the residues delimited by the start and end designators in order to generate the appropriate strand in this sheet. ; # _item.name "_struct_sheet_range.symmetry" _item.category_id struct_sheet_range _item.mandatory_code no # _item_type.code symop # save_ # save_struct_sheet_topology _category.description ; Data items in the STRUCT_SHEET_TOPOLOGY category record details about the topology of the residue ranges that form a beta-sheet. All topology links are pairwise and the specified pairs are assumed to be successive in the amino-acid sequence. These data items are useful in describing various simple and complex folds, but they become inadequate when the strands in the sheet come from more than one chain. The STRUCT_SHEET_ORDER data items can be used to describe single- and multiple-chain-containing sheets. ; _category.id struct_sheet_topology _category.mandatory_code no # loop_ _category_key.name "_struct_sheet_topology.sheet_id" "_struct_sheet_topology.range_id_1" "_struct_sheet_topology.range_id_2" # loop_ _category_group.id inclusive_group struct_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - simple beta-barrel. ; ; loop_ _struct_sheet_topology.sheet_id _struct_sheet_topology.range_id_1 _struct_sheet_topology.range_id_2 _struct_sheet_topology.offset _struct_sheet_topology.sense sheet_1 strand_a strand_b +1 parallel sheet_1 strand_b strand_c +1 parallel sheet_1 strand_c strand_d +1 parallel sheet_1 strand_d strand_e +1 parallel sheet_1 strand_e strand_f +1 parallel sheet_1 strand_f strand_g +1 parallel sheet_1 strand_g strand_h +1 parallel sheet_1 strand_h strand_a +1 parallel ; ; Example 2 - five stranded mixed-sense sheet with one two-piece strand. ; ; loop_ _struct_sheet_topology.sheet_id _struct_sheet_topology.range_id_1 _struct_sheet_topology.range_id_2 _struct_sheet_topology.offset _struct_sheet_topology.sense sheet_2 strand_a strand_c +2 anti-parallel sheet_2 strand_c strand_d1 +1 anti-parallel sheet_2 strand_d1 strand_e +1 anti-parallel sheet_2 strand_e strand_d2 -1 anti-parallel sheet_2 strand_d2 strand_b -2 anti-parallel ; # save_ # save__struct_sheet_topology.offset _item_description.description ; Designates the relative position in the sheet, plus or minus, of the second residue range to the first. ; # _item.name "_struct_sheet_topology.offset" _item.category_id struct_sheet_topology _item.mandatory_code no # _item_type.code int # save_ # save__struct_sheet_topology.range_id_1 _item_description.description ; This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. ; # _item.name "_struct_sheet_topology.range_id_1" _item.mandatory_code yes # save_ # save__struct_sheet_topology.range_id_2 _item_description.description ; This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. ; # _item.name "_struct_sheet_topology.range_id_2" _item.mandatory_code yes # save_ # save__struct_sheet_topology.sense _item_description.description ; A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another. ; # _item.name "_struct_sheet_topology.sense" _item.category_id struct_sheet_topology _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value parallel anti-parallel # save_ # save__struct_sheet_topology.sheet_id _item_description.description ; This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category. ; # _item.name "_struct_sheet_topology.sheet_id" _item.mandatory_code yes # save_ # save_struct_site _category.description ; Data items in the STRUCT_SITE category record details about portions of the structure that contribute to structurally relevant sites (e.g. active sites, substrate-binding subsites, metal-coordination sites). ; _category.id struct_site _category.mandatory_code no # _category_key.name "_struct_site.id" # loop_ _category_group.id inclusive_group struct_group # _pdbx_category_description.id struct_site _pdbx_category_description.description "Ligand binding sites. Ligand binding site records are used to annotate the binding environment of any non-polymeric heterogen. SITE records will define any interacting residues, based on a distance cutoff from a ligand. They can be generated by the author and/or by software and an evidence code (_struct_site.pdbx_evidence_code) has been added to identify whether the SITE records is software calculated or author provided." # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_site.id _struct_site.details 'P2 site C' ; residues with a contact < 3.7 \%A to an atom in the P2 moiety of the inhibitor in the conformation with _struct_asym.id = C ; 'P2 site D' ; residues with a contact < 3.7 \%A to an atom in the P1 moiety of the inhibitor in the conformation with _struct_asym.id = D) ; ; # save_ # save__struct_site.details _item_description.description " A description of special aspects of the site." # _item.name "_struct_site.details" _item.category_id struct_site _item.mandatory_code no # _item_type.code text # save_ # save__struct_site.id _item_description.description ; The value of _struct_site.id must uniquely identify a record in the STRUCT_SITE list. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_struct_site.id" struct_site yes "_struct_site_gen.site_id" struct_site_gen yes "_struct_site_keywords.site_id" struct_site_keywords yes "_struct_site_view.site_id" struct_site_view yes # loop_ _item_linked.child_name _item_linked.parent_name "_struct_site_gen.site_id" "_struct_site.id" "_struct_site_keywords.site_id" "_struct_site.id" "_struct_site_view.site_id" "_struct_site.id" # _item_type.code line # save_ # save_struct_site_gen _category.description ; Data items in the STRUCT_SITE_GEN category record details about the generation of portions of the structure that contribute to structurally relevant sites. ; _category.id struct_site_gen _category.mandatory_code no # loop_ _category_key.name "_struct_site_gen.id" "_struct_site_gen.site_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.symmetry _struct_site_gen.details 1 1 VAL A 32 1_555 . 2 1 ILE A 47 1_555 . 3 1 VAL A 82 1_555 . 4 1 ILE A 84 1_555 . 5 2 VAL B 232 1_555 . 6 2 ILE B 247 1_555 . 7 2 VAL B 282 1_555 . 8 2 ILE B 284 1_555 . ; # _pdbx_category_description.id struct_site_gen _pdbx_category_description.description "Ligand binding sites. Ligand binding site records are used to annotate the binding environment of any non-polymeric heterogen. SITE records will define any interacting residues, based on a distance cutoff from a ligand. They can be generated by the author and/or by software and an evidence code (_struct_site.pdbx_evidence_code) has been added to identify whether the SITE records is software calculated or author provided." # save_ # save__struct_site_gen.details _item_description.description ; A description of special aspects of the symmetry generation of this portion of the structural site. ; # _item.name "_struct_site_gen.details" _item.category_id struct_site_gen _item.mandatory_code no # _item_type.code text # _item_examples.case ; The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand. ; # save_ # save__struct_site_gen.id _item_description.description ; The value of _struct_site_gen.id must uniquely identify a record in the STRUCT_SITE_GEN list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_struct_site_gen.id" _item.category_id struct_site_gen _item.mandatory_code yes # _item_type.code line # save_ # save__struct_site_gen.label_alt_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_struct_site_gen.label_alt_id" _item.mandatory_code no # save_ # save__struct_site_gen.label_asym_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_site_gen.label_asym_id" _item.mandatory_code yes # save_ # save__struct_site_gen.label_atom_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_struct_site_gen.label_atom_id" _item.mandatory_code yes # save_ # save__struct_site_gen.label_comp_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_site_gen.label_comp_id" _item.mandatory_code yes # save_ # save__struct_site_gen.label_seq_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_site_gen.label_seq_id" _item.mandatory_code yes # save_ # save__struct_site_gen.auth_asym_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_site_gen.auth_asym_id" _item.mandatory_code no # save_ # save__struct_site_gen.auth_atom_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_struct_site_gen.auth_atom_id" _item.mandatory_code no # save_ # save__struct_site_gen.auth_comp_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_site_gen.auth_comp_id" _item.mandatory_code no # save_ # save__struct_site_gen.auth_seq_id _item_description.description ; A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_site_gen.auth_seq_id" _item.mandatory_code no # save_ # save__struct_site_gen.site_id _item_description.description ; This data item is a pointer to _struct_site.id in the STRUCT_SITE category. ; # _item.name "_struct_site_gen.site_id" _item.mandatory_code yes # save_ # save__struct_site_gen.symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom set specified by _struct_site_gen.label* to generate a portion of the site. ; # _item.name "_struct_site_gen.symmetry" _item.category_id struct_site_gen _item.mandatory_code no # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save_struct_site_keywords _category.description ; Data items in the STRUCT_SITE_KEYWORDS category record keywords describing the site. ; _category.id struct_site_keywords _category.mandatory_code no # loop_ _category_key.name "_struct_site_keywords.site_id" "_struct_site_keywords.text" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _struct_site_keywords.site_id _struct_site_keywords.text 'P2 site C' 'binding site' 'P2 site C' 'binding pocket' 'P2 site C' 'P2 site' 'P2 site C' 'P2 pocket' 'P2 site D' 'binding site' 'P2 site D' 'binding pocket' 'P2 site D' 'P2 site' 'P2 site D' 'P2 pocket' ; # save_ # save__struct_site_keywords.site_id _item_description.description ; This data item is a pointer to _struct_site.id in the STRUCT_SITE category. ; # _item.name "_struct_site_keywords.site_id" _item.mandatory_code yes # save_ # save__struct_site_keywords.text _item_description.description " Keywords describing this site." # _item.name "_struct_site_keywords.text" _item.category_id struct_site_keywords _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "active site" "binding pocket" "Ca coordination" # save_ # save_struct_site_view _category.description ; Data items in the STRUCT_SITE_VIEW category record details about how to draw and annotate an informative view of the site. ; _category.id struct_site_view _category.mandatory_code no # _category_key.name "_struct_site_view.id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry (1989), 28, 310-320]. ; _category_examples.case ; _struct_site_view.id 1 _struct_site_view.rot_matrix[1][1] 0.132 _struct_site_view.rot_matrix[1][2] 0.922 _struct_site_view.rot_matrix[1][3] -0.363 _struct_site_view.rot_matrix[2][1] 0.131 _struct_site_view.rot_matrix[2][2] -0.380 _struct_site_view.rot_matrix[2][3] -0.916 _struct_site_view.rot_matrix[3][1] -0.982 _struct_site_view.rot_matrix[3][2] 0.073 _struct_site_view.rot_matrix[3][3] -0.172 _struct_site_view.details ; This view highlights the site of ATAT-Netropsin interaction. ; ; # save_ # save__struct_site_view.details _item_description.description ; A description of special aspects of this view of the site. This data item can be used as a figure legend. ; # _item.name "_struct_site_view.details" _item.category_id struct_site_view _item.mandatory_code no # _item_type.code text # _item_examples.case ; The active site has been oriented with the specificity pocket on the right and the active site machinery on the left. ; # save_ # save__struct_site_view.id _item_description.description ; The value of _struct_site_view.id must uniquely identify a record in the STRUCT_SITE_VIEW list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_struct_site_view.id" _item.category_id struct_site_view _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "Figure 1" "unliganded enzyme" "view down enzyme active site" # save_ # save__struct_site_view.rot_matrix[1][1] _item_description.description ; The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[1][1]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.rot_matrix[1][2] _item_description.description ; The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[1][2]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.rot_matrix[1][3] _item_description.description ; The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[1][3]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.rot_matrix[2][1] _item_description.description ; The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[2][1]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.rot_matrix[2][2] _item_description.description ; The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[2][2]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.rot_matrix[2][3] _item_description.description ; The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[2][3]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.rot_matrix[3][1] _item_description.description ; The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[3][1]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.rot_matrix[3][2] _item_description.description ; The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[3][2]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.rot_matrix[3][3] _item_description.description ; The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| ; # _item.name "_struct_site_view.rot_matrix[3][3]" _item.category_id struct_site_view _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__struct_site_view.site_id _item_description.description ; This data item is a pointer to _struct_site.id in the STRUCT_SITE category. ; # _item.name "_struct_site_view.site_id" _item.mandatory_code yes # save_ # save_symmetry _category.description ; Data items in the SYMMETRY category record details about the space-group symmetry. ; _category.id symmetry _category.mandatory_code no # _category_key.name "_symmetry.entry_id" # loop_ _category_group.id inclusive_group symmetry_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; _symmetry.entry_id '5HVP' _symmetry.cell_setting orthorhombic _symmetry.Int_Tables_number 18 _symmetry.space_group_name_H-M 'P 21 21 2' ; # save_ # save__symmetry.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_symmetry.entry_id" _item.mandatory_code yes # save_ # save__symmetry.cell_setting _item_description.description " The cell settings for this space-group symmetry." # _item.name "_symmetry.cell_setting" _item.category_id symmetry _item.mandatory_code no # _item_aliases.alias_name "_symmetry_cell_setting" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code ucode # loop_ _item_enumeration.value triclinic monoclinic orthorhombic tetragonal rhombohedral trigonal hexagonal cubic # save_ # save__symmetry.Int_Tables_number _item_description.description ; Space-group number from International Tables for Crystallography Vol. A (2002). ; # _item.name "_symmetry.Int_Tables_number" _item.category_id symmetry _item.mandatory_code no # _item_aliases.alias_name "_symmetry_Int_Tables_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code int # save_ # save__symmetry.space_group_name_Hall _item_description.description ; Space-group symbol as described by Hall (1981). This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981) A37, 921. ; # _item.name "_symmetry.space_group_name_Hall" _item.category_id symmetry _item.mandatory_code no # _item_aliases.alias_name "_symmetry_space_group_name_Hall" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # loop_ _item_examples.case "-P 2ac 2n" '-R 3 2"' "P 61 2 2 (0 0 -1)" # save_ # save__symmetry.space_group_name_H-M _item_description.description ; Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used, always supply the FULL symbol from International Tables for Crystallography Vol. A (2002) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol, specify the _symmetry_equiv.pos_as_xyz or _symmetry.space_group_name_Hall data items as well. Leave spaces between symbols referring to different axes. ; # _item.name "_symmetry.space_group_name_H-M" _item.category_id symmetry _item.mandatory_code no # _item_aliases.alias_name "_symmetry_space_group_name_H-M" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _pdbx_item_description.name "_symmetry.space_group_name_H-M" _pdbx_item_description.description "The full crystal space-group symbol" # loop_ _item_examples.case _item_examples.detail "A 1" . "A 1 2 1" . "A 2" . "B 1 1 2" . "B 2" . "B 2 21 2" . "C 2" . "C 1 2 1" . "C 21" . "C 1 21 1" . "C 2(A 112)" . "C 2 2 2" . "C 2 2 21" . "C 4 21 2" . "F 2 2 2" . "F 2 3" . "F 4 2 2" . "F 4 3 2" . "F 41 3 2" . "I 1 2 1" . "I 1 21 1" . "I 2" . "I 2 2 2" . "I 2 3" . "I 21" . "I 21 3" . "I 21 21 21" . "I 4" . "I 4 2 2" . "I 4 3 2" . "I 41" . "I 41/a" . "I 41 2 2" . "I 41 3 2" . "P 1" . "P 1-" . "P 2" . "P 1 2 1" . "P 1 1 2" . "P 2 2 2" . "P 2 3" . "P 2 2 21" . "P 2 21 21" . "P 21" . "P 1 21 1" . "P 1 21/c 1" . "P 1 1 21" . "P 21(C)" . "P 21 2 21" . "P 21 3" . "P 21 21 2" . "P 21 21 2 A" . "P 21 21 21" . "P 3" . "P 3 1 2" . "P 3 2 1" . "P 31" . "P 31 1 2" . "P 31 2 1" . "P 32" . "P 32 1 2" . "P 32 2 1" . "P 4" . "P 4 2 2" . "P 4 3 2" . "P 4 21 2" . "P 41" . "P 41 2 2" . "P 41 3 2" . "P 41 21 2" . "P 42" . "P 42 2 2" . "P 42 3 2" . "P 42 21 2" . "P 43" . "P 43 2 2" . "P 43 3 2" . "P 43 21 2" . "P 6" . "P 6 2 2" . "P 61" . "P 61 2 2" . "P 62" . "P 62 2 2" . "P 63" . "P 63 2 2" . "P 64" . "P 64 2 2" . "P 65" . "P 65 2 2" . "H 3" . "R 3" . "H 3 2" . "R 3 2" . # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_symmetry.space_group_name_H-M" "A 1" . "_symmetry.space_group_name_H-M" "A 1 2 1" . "_symmetry.space_group_name_H-M" "A 2" . "_symmetry.space_group_name_H-M" "B 1 1 2" . "_symmetry.space_group_name_H-M" "B 2" . "_symmetry.space_group_name_H-M" "B 2 21 2" . "_symmetry.space_group_name_H-M" "C 1 2 1" . "_symmetry.space_group_name_H-M" "C 1 21 1" . "_symmetry.space_group_name_H-M" "C 2" . "_symmetry.space_group_name_H-M" "C 2 2 2" . "_symmetry.space_group_name_H-M" "C 2 2 21" . "_symmetry.space_group_name_H-M" "C 2(A 112)" . "_symmetry.space_group_name_H-M" "C 21" . "_symmetry.space_group_name_H-M" "C 4 21 2" . "_symmetry.space_group_name_H-M" "F 2 2 2" . "_symmetry.space_group_name_H-M" "F 2 3" . "_symmetry.space_group_name_H-M" "F 4 2 2" . "_symmetry.space_group_name_H-M" "F 4 3 2" . "_symmetry.space_group_name_H-M" "F 41 3 2" . "_symmetry.space_group_name_H-M" "H 3" . "_symmetry.space_group_name_H-M" "H 3 2" . "_symmetry.space_group_name_H-M" "I -4 c 2" . "_symmetry.space_group_name_H-M" "I 1 2 1" . "_symmetry.space_group_name_H-M" "I 1 21 1" . "_symmetry.space_group_name_H-M" "I 2" . "_symmetry.space_group_name_H-M" "I 2 2 2" . "_symmetry.space_group_name_H-M" "I 2 3" . "_symmetry.space_group_name_H-M" "I 21" . "_symmetry.space_group_name_H-M" "I 21 21 21" . "_symmetry.space_group_name_H-M" "I 21 3" . "_symmetry.space_group_name_H-M" "I 4" . "_symmetry.space_group_name_H-M" "I 4 2 2" . "_symmetry.space_group_name_H-M" "I 4 3 2" . "_symmetry.space_group_name_H-M" "I 41" . "_symmetry.space_group_name_H-M" "I 41 2 2" . "_symmetry.space_group_name_H-M" "I 41 3 2" . "_symmetry.space_group_name_H-M" "I 41/a" . "_symmetry.space_group_name_H-M" "P -1" . "_symmetry.space_group_name_H-M" "P 1" . "_symmetry.space_group_name_H-M" "P 1 1 2" . "_symmetry.space_group_name_H-M" "P 1 1 21" . "_symmetry.space_group_name_H-M" "P 1 2 1" . "_symmetry.space_group_name_H-M" "P 1 21 1" . "_symmetry.space_group_name_H-M" "P 1 21/c 1" . "_symmetry.space_group_name_H-M" "P 1 21/n 1" . "_symmetry.space_group_name_H-M" "P 2" . "_symmetry.space_group_name_H-M" "P 2 2 2" . "_symmetry.space_group_name_H-M" "P 2 2 21" . "_symmetry.space_group_name_H-M" "P 2 21 2" . "_symmetry.space_group_name_H-M" "P 2 21 21" . "_symmetry.space_group_name_H-M" "P 2 3" . "_symmetry.space_group_name_H-M" "P 21" . "_symmetry.space_group_name_H-M" "P 21 2 2" . "_symmetry.space_group_name_H-M" "P 21 2 21" . "_symmetry.space_group_name_H-M" "P 21 21 2" . "_symmetry.space_group_name_H-M" "P 21 21 2 A" . "_symmetry.space_group_name_H-M" "P 21 21 21" . "_symmetry.space_group_name_H-M" "P 21 3" . "_symmetry.space_group_name_H-M" "P 21(C)" . "_symmetry.space_group_name_H-M" "P 3" . "_symmetry.space_group_name_H-M" "P 3 1 2" . "_symmetry.space_group_name_H-M" "P 3 2 1" . "_symmetry.space_group_name_H-M" "P 31" . "_symmetry.space_group_name_H-M" "P 31 1 2" . "_symmetry.space_group_name_H-M" "P 31 2 1" . "_symmetry.space_group_name_H-M" "P 32" . "_symmetry.space_group_name_H-M" "P 32 1 2" . "_symmetry.space_group_name_H-M" "P 32 2 1" . "_symmetry.space_group_name_H-M" "P 4" . "_symmetry.space_group_name_H-M" "P 4 2 2" . "_symmetry.space_group_name_H-M" "P 4 21 2" . "_symmetry.space_group_name_H-M" "P 4 3 2" . "_symmetry.space_group_name_H-M" "P 41" . "_symmetry.space_group_name_H-M" "P 41 2 2" . "_symmetry.space_group_name_H-M" "P 41 21 2" . "_symmetry.space_group_name_H-M" "P 41 3 2" . "_symmetry.space_group_name_H-M" "P 42" . "_symmetry.space_group_name_H-M" "P 42 2 2" . "_symmetry.space_group_name_H-M" "P 42 21 2" . "_symmetry.space_group_name_H-M" "P 42 3 2" . "_symmetry.space_group_name_H-M" "P 43" . "_symmetry.space_group_name_H-M" "P 43 2 2" . "_symmetry.space_group_name_H-M" "P 43 21 2" . "_symmetry.space_group_name_H-M" "P 43 3 2" . "_symmetry.space_group_name_H-M" "P 6" . "_symmetry.space_group_name_H-M" "P 6 2 2" . "_symmetry.space_group_name_H-M" "P 61" . "_symmetry.space_group_name_H-M" "P 61 2 2" . "_symmetry.space_group_name_H-M" "P 62" . "_symmetry.space_group_name_H-M" "P 62 2 2" . "_symmetry.space_group_name_H-M" "P 63" . "_symmetry.space_group_name_H-M" "P 63 2 2" . "_symmetry.space_group_name_H-M" "P 64" . "_symmetry.space_group_name_H-M" "P 64 2 2" . "_symmetry.space_group_name_H-M" "P 65" . "_symmetry.space_group_name_H-M" "P 65 2 2" . "_symmetry.space_group_name_H-M" "R 3" . "_symmetry.space_group_name_H-M" "R 3 2" . # save_ # save_symmetry_equiv _category.description ; Data items in the SYMMETRY_EQUIV category list the symmetry-equivalent positions for the space group. ; _category.id symmetry_equiv _category.mandatory_code no # _category_key.name "_symmetry_equiv.id" # loop_ _category_group.id inclusive_group symmetry_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _symmetry_equiv.id _symmetry_equiv.pos_as_xyz 1 '+x,+y,+z' 2 '-x,-y,z' 3 '1/2+x,1/2-y,-z' 4 '1/2-x,1/2+y,-z' ; # save_ # save__symmetry_equiv.id _item_description.description ; The value of _symmetry_equiv.id must uniquely identify a record in the SYMMETRY_EQUIV category. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_symmetry_equiv.id" _item.category_id symmetry_equiv _item.mandatory_code yes # _item_aliases.alias_name "_symmetry_equiv_pos_site_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code code # save_ # save__symmetry_equiv.pos_as_xyz _item_description.description ; Symmetry-equivalent position in the 'xyz' representation. Except for the space group P1, these data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography Vol. A (2002). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present. ; # _item.name "_symmetry_equiv.pos_as_xyz" _item.category_id symmetry_equiv _item.mandatory_code no # _item_aliases.alias_name "_symmetry_equiv_pos_as_xyz" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # _item_type.code line # _item_examples.case -y+x,-y,1/3+z # save_ # save__atom_site.adp_type _item_description.description ; A standard code used to describe the type of atomic displacement parameters used for the site. ; # _item.name "_atom_site.adp_type" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_related.related_name "_atom_site.thermal_displace_type" _item_related.function_code alternate # loop_ _item_enumeration.value _item_enumeration.detail Uani "anisotropic Uij" Uiso "isotropic U" Uovl "overall U" Umpe "multipole expansion U" Bani "anisotropic Bij" Biso "isotropic B" Bovl "overall B" # _item_aliases.alias_name "_atom_site_adp_type" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__atom_site.refinement_flags _item_description.description ; A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with old CIFs. ; # _item.name "_atom_site.refinement_flags" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # loop_ _item_related.related_name _item_related.function_code "_atom_site.refinement_flags_posn" replaces "_atom_site.refinement_flags_adp" replaces "_atom_site.refinement_flags_occupancy" replaces # loop_ _item_enumeration.value _item_enumeration.detail S "special-position constraint on site" G "rigid-group refinement of site" R "riding-atom site attached to non-riding atom" D "distance or angle restraint on site" T "thermal displacement constraints" U "Uiso or Uij restraint (rigid bond)" P "partial occupancy constraint" # _item_aliases.alias_name "_atom_site_refinement_flags" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__atom_site.refinement_flags_adp _item_description.description ; A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site. ; # _item.name "_atom_site.refinement_flags_adp" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_related.related_name "_atom_site.refinement_flags" _item_related.function_code replacedby # loop_ _item_enumeration.value _item_enumeration.detail T "special-position constraints on atomic displacement parameters" U "Uiso or Uij restraint (rigid bond)" TU "both constraints applied" # _item_aliases.alias_name "_atom_site_refinement_flags_adp" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__atom_site.refinement_flags_occupancy _item_description.description ; A code which indicates that refinement restraints or constraints were applied to the occupancy of this site. ; # _item.name "_atom_site.refinement_flags_occupancy" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_related.related_name "_atom_site.refinement_flags" _item_related.function_code replacedby # _item_enumeration.value P _item_enumeration.detail "site-occupancy constraint" # _item_aliases.alias_name "_atom_site_refinement_flags_occupancy" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__atom_site.refinement_flags_posn _item_description.description ; A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site. ; # _item.name "_atom_site.refinement_flags_posn" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_related.related_name "_atom_site.refinement_flags" _item_related.function_code replacedby # loop_ _item_enumeration.value _item_enumeration.detail D "distance or angle restraint on positional coordinates" G "rigid-group refinement of positional coordinates" R "riding-atom site attached to non-riding atom" S "special-position constraint on positional coordinates" DG "combination of the above constraints" DR "combination of the above constraints" DS "combination of the above constraints" GR "combination of the above constraints" GS "combination of the above constraints" RS "combination of the above constraints" DGR "combination of the above constraints" DGS "combination of the above constraints" DRS "combination of the above constraints" GRS "combination of the above constraints" DGRS "combination of the above constraints" # _item_aliases.alias_name "_atom_site_refinement_flags_posn" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__atom_sites.special_details _item_description.description ; Additional information about the atomic coordinates not coded elsewhere in the CIF. ; # _item.name "_atom_sites.special_details" _item.category_id atom_sites _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_atom_sites_special_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__atom_type.scat_dispersion_source _item_description.description ; Reference to the source of the real and imaginary dispersion corrections for scattering factors used for this atom type. ; # _item.name "_atom_type.scat_dispersion_source" _item.category_id atom_type _item.mandatory_code no # _item_type.code text # _item_examples.case "International Tables Vol. IV Table 2.3.1" # _item_aliases.alias_name "_atom_type_scat_dispersion_source" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save_audit_link _category.description ; Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF. ; _category.id audit_link _category.mandatory_code no # loop_ _category_key.name "_audit_link.block_code" "_audit_link.block_description" # loop_ _category_group.id inclusive_group audit_group # loop_ _category_examples.case _category_examples.detail ; loop_ _audit_link.block_code _audit_link.block_description morA_pub 'discursive text of paper with two structures' morA_(1) 'structure 1 of 2' morA_(2) 'structure 2 of 2' ; ; Example 1 - multiple structure paper, as illustrated in A Guide to CIF for Authors (1995). IUCr: Chester. ; ; loop_ _audit_link.block_code _audit_link.block_description KSE_PUB 'publication details' KSE_COM 'experimental data common to ref./mod. structures' KSE_REF 'reference structure' KSE_MOD 'modulated structure' ; ; Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. ; # save_ # save__audit_link.block_code _item_description.description ; The value of _audit_block.code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness. ; # _item.name "_audit_link.block_code" _item.category_id audit_link _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_audit_link_block_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__audit_link.block_description _item_description.description ; A textual description of the relationship of the referenced data block to the current one. ; # _item.name "_audit_link.block_description" _item.category_id audit_link _item.mandatory_code yes # _item_type.code text # _item_aliases.alias_name "_audit_link_block_description" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__cell.reciprocal_angle_alpha _item_description.description ; The angle (recip-alpha) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; # _item.name "_cell.reciprocal_angle_alpha" _item.category_id cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 180.0 180.0 180.0 # _item_default.value 90.0 # _item_type_conditions.code esd # _item_units.code degrees # _item_related.related_name "_cell.reciprocal_angle_alpha_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_cell_reciprocal_angle_alpha" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__cell.reciprocal_angle_beta _item_description.description ; The angle (recip-beta) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; # _item.name "_cell.reciprocal_angle_beta" _item.category_id cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 180.0 180.0 180.0 # _item_default.value 90.0 # _item_type_conditions.code esd # _item_units.code degrees # _item_related.related_name "_cell.reciprocal_angle_beta_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_cell_reciprocal_angle_beta" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__cell.reciprocal_angle_gamma _item_description.description ; The angle (recip-gamma) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; # _item.name "_cell.reciprocal_angle_gamma" _item.category_id cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 180.0 180.0 180.0 # _item_default.value 90.0 # _item_type_conditions.code esd # _item_units.code degrees # _item_related.related_name "_cell.reciprocal_angle_gamma_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_cell_reciprocal_angle_gamma" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__cell.reciprocal_angle_alpha_esd _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_alpha." # _item.name "_cell.reciprocal_angle_alpha_esd" _item.category_id cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_cell.reciprocal_angle_alpha" _item_related.function_code associated_value # save_ # save__cell.reciprocal_angle_beta_esd _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_beta." # _item.name "_cell.reciprocal_angle_beta_esd" _item.category_id cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_cell.reciprocal_angle_beta" _item_related.function_code associated_value # save_ # save__cell.reciprocal_angle_gamma_esd _item_description.description " The estimated standard deviation of _cell.reciprocal_angle_gamma." # _item.name "_cell.reciprocal_angle_gamma_esd" _item.category_id cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_cell.reciprocal_angle_gamma" _item_related.function_code associated_value # save_ # save__cell.reciprocal_length_a _item_description.description ; The reciprocal cell length (recip-a) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; # _item.name "_cell.reciprocal_length_a" _item.category_id cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code reciprocal_angstroms # _item_type_conditions.code esd # _item_related.related_name "_cell.reciprocal_length_a_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_cell_reciprocal_length_a" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__cell.reciprocal_length_b _item_description.description ; The reciprocal cell length (recip-b) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; # _item.name "_cell.reciprocal_length_b" _item.category_id cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code reciprocal_angstroms # _item_type_conditions.code esd # _item_related.related_name "_cell.reciprocal_length_b_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_cell_reciprocal_length_b" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__cell.reciprocal_length_c _item_description.description ; The reciprocal cell length (recip-c) in inverse angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. ; # _item.name "_cell.reciprocal_length_c" _item.category_id cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code reciprocal_angstroms # _item_type_conditions.code esd # _item_related.related_name "_cell.reciprocal_length_c_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_cell_reciprocal_length_c" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__cell.reciprocal_length_a_esd _item_description.description " The estimated standard deviation of _cell.reciprocal_length_a." # _item.name "_cell.reciprocal_length_a_esd" _item.category_id cell _item.mandatory_code no # _item_type.code float # _item_units.code reciprocal_angstroms # _item_related.related_name "_cell.reciprocal_length_a" _item_related.function_code associated_value # save_ # save__cell.reciprocal_length_b_esd _item_description.description " The estimated standard deviation of _cell.reciprocal_length_b." # _item.name "_cell.reciprocal_length_b_esd" _item.category_id cell _item.mandatory_code no # _item_type.code float # _item_units.code reciprocal_angstroms # _item_related.related_name "_cell.reciprocal_length_b" _item_related.function_code associated_value # save_ # save__cell.reciprocal_length_c_esd _item_description.description " The estimated standard deviation of _cell.reciprocal_length_c." # _item.name "_cell.reciprocal_length_c_esd" _item.category_id cell _item.mandatory_code no # _item_type.code float # _item_units.code reciprocal_angstroms # _item_related.related_name "_cell.reciprocal_length_c" _item_related.function_code associated_value # save_ # save__chemical.absolute_configuration _item_description.description ; Necessary conditions for the assignment of _chemical.absolute_configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021) ; # _item.name "_chemical.absolute_configuration" _item.category_id chemical _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail rm ; absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration ; ad ; absolute configuration established by anomalous-dispersion effects in diffraction measurements on the crystal ; rmad ; absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous-dispersion effects in diffraction measurements on the crystal ; syn ; absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure ; unk ; absolute configuration is unknown, there being no firm chemical evidence for its assignment to hand and it having not been established by anomalous-dispersion effects in diffraction measurements on the crystal. An arbitrary choice of enantiomer has been made ; # _item_aliases.alias_name "_chemical_absolute_configuration" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.melting_point_gt _item_description.description ; A temperature in kelvins above which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible. ; # _item.name "_chemical.melting_point_gt" _item.category_id chemical _item.mandatory_code no # _item_type.code float # _item_related.related_name "_chemical.melting_point" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_aliases.alias_name "_chemical_melting_point_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.melting_point_lt _item_description.description ; A temperature in kelvins below which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible. ; # _item.name "_chemical.melting_point_lt" _item.category_id chemical _item.mandatory_code no # _item_type.code float # _item_related.related_name "_chemical.melting_point" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_aliases.alias_name "_chemical_melting_point_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.optical_rotation _item_description.description ; The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC as defined above, and SOLV is the chemical formula of the solvent. ; # _item.name "_chemical.optical_rotation" _item.category_id chemical _item.mandatory_code no # _item_type.code line # _item_examples.case "[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)" # _item_aliases.alias_name "_chemical_optical_rotation" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.properties_biological _item_description.description ; A free-text description of the biological properties of the material. ; # _item.name "_chemical.properties_biological" _item.category_id chemical _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case ; diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) ; ; antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium verticillioides (NRRL 25457) ; " weakly potent lipoxygenase nonredox inhibitor" ; no influenza A virus sialidase inhibitory and plaque reduction activities ; " low toxicity against Drosophila melanogaster" # _item_aliases.alias_name "_chemical_properties_biological" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.properties_physical _item_description.description " A free-text description of the physical properties of the material." # _item.name "_chemical.properties_physical" _item.category_id chemical _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case air-sensitive moisture-sensitive hygroscopic deliquescent oxygen-sensitive photo-sensitive pyrophoric semiconductor "ferromagnetic at low temperature" "paramagnetic and thermochromic" # _item_aliases.alias_name "_chemical_properties_physical" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.temperature_decomposition _item_description.description " The temperature in kelvins at which the solid decomposes." # _item.name "_chemical.temperature_decomposition" _item.category_id chemical _item.mandatory_code no # _item_type.code float # _item_type_conditions.code esd # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_examples.case 350 # _item_related.related_name "_chemical.temperature_decomposition_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_chemical_temperature_decomposition" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.temperature_decomposition_esd _item_description.description ; The estimated standard deviation of _chemical.temperature_decomposition. ; # _item.name "_chemical.temperature_decomposition_esd" _item.category_id chemical _item.mandatory_code no # _item_type.code float # _item_units.code kelvins # _item_related.related_name "_chemical.temperature_decomposition" _item_related.function_code associated_value # save_ # save__chemical.temperature_decomposition_gt _item_description.description ; A temperature in kelvins above which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible. ; # _item.name "_chemical.temperature_decomposition_gt" _item.category_id chemical _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_related.related_name "_chemical.temperature_decomposition" _item_related.function_code alternate # _item_examples.case 350 # _item_aliases.alias_name "_chemical_temperature_decomposition_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.temperature_decomposition_lt _item_description.description ; A temperature in kelvins below which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible. ; # _item.name "_chemical.temperature_decomposition_lt" _item.category_id chemical _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_related.related_name "_chemical.temperature_decomposition" _item_related.function_code alternate # _item_examples.case 350 # _item_aliases.alias_name "_chemical_temperature_decomposition_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.temperature_sublimation _item_description.description " The temperature in kelvins at which the solid sublimes." # _item.name "_chemical.temperature_sublimation" _item.category_id chemical _item.mandatory_code no # _item_type.code float # _item_type_conditions.code esd # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_examples.case 350 # _item_related.related_name "_chemical.temperature_sublimation_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_chemical_temperature_sublimation" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.temperature_sublimation_esd _item_description.description ; The estimated standard deviation of _chemical.temperature_sublimation. ; # _item.name "_chemical.temperature_sublimation_esd" _item.category_id chemical _item.mandatory_code no # _item_type.code float # _item_units.code kelvins # _item_related.related_name "_chemical.temperature_sublimation" _item_related.function_code associated_value # save_ # save__chemical.temperature_sublimation_gt _item_description.description ; A temperature in kelvins above which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible. ; # _item.name "_chemical.temperature_sublimation_gt" _item.category_id chemical _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_related.related_name "_chemical.temperature_sublimation" _item_related.function_code alternate # _item_examples.case 350 # _item_aliases.alias_name "_chemical_temperature_sublimation_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__chemical.temperature_sublimation_lt _item_description.description ; A temperature in kelvins below which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible. ; # _item.name "_chemical.temperature_sublimation_lt" _item.category_id chemical _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_related.related_name "_chemical.temperature_sublimation" _item_related.function_code alternate # _item_examples.case 350 # _item_aliases.alias_name "_chemical_temperature_sublimation_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__citation.database_id_CSD _item_description.description ; Identifier ('refcode') of the database record in the Cambridge Structural Database that contains details of the cited structure. ; # _item.name "_citation.database_id_CSD" _item.category_id citation _item.mandatory_code no # _item_type.code code # _item_examples.case LEKKUH # _item_aliases.alias_name "_citation_database_id_CSD" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__database.CSD_history _item_description.description ; A history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD). ; # _item.name "_database.CSD_history" _item.category_id database _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_database_CSD_history" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__database.code_CAS _item_description.description " The code assigned by Chemical Abstracts." # _item.name "_database.code_CAS" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_CAS" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_CSD _item_description.description " The code assigned by the Cambridge Structural Database." # _item.name "_database.code_CSD" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_CSD" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_ICSD _item_description.description ; The code assigned by the Inorganic Crystal Structure Database. ; # _item.name "_database.code_ICSD" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_ICSD" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_MDF _item_description.description " The code assigned by the Metals Data File." # _item.name "_database.code_MDF" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_MDF" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_NBS _item_description.description " The code assigned by the NBS (NIST) Crystal Data Database." # _item.name "_database.code_NBS" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_NBS" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_PDB _item_description.description " The code assigned by the Protein Data Bank." # _item.name "_database.code_PDB" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_PDB" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_PDF _item_description.description " The code assigned by the Powder Diffraction File (JCPDS/ICDD)." # _item.name "_database.code_PDF" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_PDF" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_depnum_ccdc_fiz _item_description.description ; Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; # _item.name "_database.code_depnum_ccdc_fiz" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_depnum_ccdc_fiz" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_depnum_ccdc_journal _item_description.description ; Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC). ; # _item.name "_database.code_depnum_ccdc_journal" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_depnum_ccdc_journal" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__database.code_depnum_ccdc_archive _item_description.description ; Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC. ; # _item.name "_database.code_depnum_ccdc_archive" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_database_code_depnum_ccdc_archive" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # loop_ _item_related.related_name _item_related.function_code "_database_2.database_id" replacedby "_database_2.database_code" replacedby # save_ # save__diffrn.ambient_pressure _item_description.description ; The mean hydrostatic pressure in kilopascals at which the intensities were measured. ; # _item.name "_diffrn.ambient_pressure" _item.category_id diffrn _item.mandatory_code no # _item_type.code float # _item_type_conditions.code esd # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kilopascals # _item_related.related_name "_diffrn.ambient_pressure_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_diffrn_ambient_pressure" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn.ambient_pressure_esd _item_description.description " The estimated standard deviation of _diffrn.ambient_pressure." # _item.name "_diffrn.ambient_pressure_esd" _item.category_id diffrn _item.mandatory_code no # _item_type.code float # _item_units.code kilopascals # _item_related.related_name "_diffrn.ambient_pressure" _item_related.function_code associated_value # save_ # save__diffrn.ambient_pressure_gt _item_description.description ; The mean hydrostatic pressure in kilopascals above which the intensities were measured. _diffrn.ambient_pressure_gt and _diffrn.ambient_pressure_lt allow a pressure range to be given. _diffrn.ambient_pressure should always be used in preference to these two items whenever possible. ; # _item.name "_diffrn.ambient_pressure_gt" _item.category_id diffrn _item.mandatory_code no # _item_type.code float # _item_related.related_name "_diffrn.ambient_pressure" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kilopascals # _item_aliases.alias_name "_diffrn_ambient_pressure_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn.ambient_pressure_lt _item_description.description ; The mean hydrostatic pressure in kilopascals below which the intensities were measured. _diffrn.ambient_pressure_gt and _diffrn.ambient_pressure_lt allow a pressure range to be given. _diffrn.ambient_pressure should always be used in preference to these two items whenever possible. ; # _item.name "_diffrn.ambient_pressure_lt" _item.category_id diffrn _item.mandatory_code no # _item_type.code float # _item_related.related_name "_diffrn.ambient_pressure" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kilopascals # _item_aliases.alias_name "_diffrn_ambient_pressure_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn.ambient_temp_gt _item_description.description ; The mean temperature in kelvins above which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. _diffrn.ambient_temp should always be used in preference to these two items whenever possible. ; # _item.name "_diffrn.ambient_temp_gt" _item.category_id diffrn _item.mandatory_code no # _item_type.code float # _item_related.related_name "_diffrn.ambient_temp" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_aliases.alias_name "_diffrn_ambient_temperature_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn.ambient_temp_lt _item_description.description ; The mean temperature in kelvins below which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. _diffrn.ambient_temp should always be used in preference to these two items whenever possible. ; # _item.name "_diffrn.ambient_temp_lt" _item.category_id diffrn _item.mandatory_code no # _item_type.code float # _item_related.related_name "_diffrn.ambient_temp" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_aliases.alias_name "_diffrn_ambient_temperature_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_attenuator.material _item_description.description " Material from which the attenuator is made." # _item.name "_diffrn_attenuator.material" _item.category_id diffrn_attenuator _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_diffrn_attenuator_material" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_detector.area_resol_mean _item_description.description " The resolution of an area detector, in pixels/mm." # _item.name "_diffrn_detector.area_resol_mean" _item.category_id diffrn_detector _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code pixels_per_millimetre # _item_aliases.alias_name "_diffrn_detector_area_resol_mean" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_detector.dtime _item_description.description ; The deadtime in microseconds of the detector used to measure the diffraction intensities. ; # _item.name "_diffrn_detector.dtime" _item.category_id diffrn_detector _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_diffrn_detector_dtime" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_refln.class_code _item_description.description ; The code identifying the class to which this reflection has been assigned. This code must match a value of _diffrn_reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; # _item.name "_diffrn_refln.class_code" _item.category_id diffrn_refln _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_diffrn_refln_class_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_refln.intensity_u _item_description.description ; Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied. ; # _item.name "_diffrn_refln.intensity_u" _item.category_id diffrn_refln _item.mandatory_code no # _item_type.code float # _item_related.related_name "_diffrn_refln.intensity_sigma" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_diffrn_refln_intensity_u" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_reflns.av_unetI/netI _item_description.description " Measure [sum u(net I)|/sum|net I|] for all measured reflections." # _item.name "_diffrn_reflns.av_unetI/netI" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_diffrn_reflns_av_unetI/netI" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save_diffrn_reflns_class _category.description ; Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment. ; _category.id diffrn_reflns_class _category.mandatory_code no # _category_key.name "_diffrn_reflns_class.code" # loop_ _category_group.id inclusive_group diffrn_group # _category_examples.case ; loop_ _diffrn_reflns_class.number _diffrn_reflns_class.d_res_high _diffrn_reflns_class.d_res_low _diffrn_reflns_class.av_R_eq _diffrn_reflns_class.code _diffrn_reflns_class.description 1580 0.551 6.136 0.015 'Main' 'm=0; main reflections' 1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites' ; _category_examples.detail ; Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. Each reflection class is defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; # save_ # save__diffrn_reflns_class.av_R_eq _item_description.description ; For each reflection class, the residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities. ; # _item.name "_diffrn_reflns_class.av_R_eq" _item.category_id diffrn_reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_diffrn_reflns_class_av_R_eq" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_reflns_class.av_sgI/I _item_description.description ; Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities in a reflection class. ; # _item.name "_diffrn_reflns_class.av_sgI/I" _item.category_id diffrn_reflns_class _item.mandatory_code no # _item_type.code float # _item_related.related_name "_diffrn_reflns_class.av_uI/I" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_diffrn_reflns_class_av_sgI/I" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_reflns_class.av_uI/I _item_description.description ; Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class. ; # _item.name "_diffrn_reflns_class.av_uI/I" _item.category_id diffrn_reflns_class _item.mandatory_code no # _item_type.code float # _item_related.related_name "_diffrn_reflns_class.av_sgI/I" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_diffrn_reflns_class_av_uI/I" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_reflns_class.code _item_description.description " The code identifying a certain reflection class." # _item.name "_diffrn_reflns_class.code" _item.category_id diffrn_reflns_class _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 m1 s2 # _item_aliases.alias_name "_diffrn_reflns_class_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_reflns_class.description _item_description.description " Description of each reflection class." # _item.name "_diffrn_reflns_class.description" _item.category_id diffrn_reflns_class _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "m=1 first order satellites" "H0L0 common projection reflections" # _item_aliases.alias_name "_diffrn_reflns_class_description" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_reflns_class.d_res_high _item_description.description ; The smallest value in angstroms for the interplanar spacings for the reflections in each measured reflection class. This is called the highest resolution for this reflection class. ; # _item.name "_diffrn_reflns_class.d_res_high" _item.category_id diffrn_reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code angstroms # _item_aliases.alias_name "_diffrn_reflns_class_d_res_high" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_reflns_class.d_res_low _item_description.description ; The largest value in angstroms of the interplanar spacings for the reflections for each measured reflection class. This is called the lowest resolution for this reflection class. ; # _item.name "_diffrn_reflns_class.d_res_low" _item.category_id diffrn_reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code angstroms # _item_aliases.alias_name "_diffrn_reflns_class_d_res_low" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_reflns_class.number _item_description.description ; The total number of measured intensities for each reflection class, excluding the systematic absences arising from centring translations. ; # _item.name "_diffrn_reflns_class.number" _item.category_id diffrn_reflns_class _item.mandatory_code no # _item_type.code int # loop_ _item_range.minimum _item_range.maximum 0 0 0 . # _item_aliases.alias_name "_diffrn_reflns_class_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_source.take-off_angle _item_description.description ; The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes. ; # _item.name "_diffrn_source.take-off_angle" _item.category_id diffrn_source _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.00 0.00 0.00 90.0 90.0 90.0 # _item_examples.case 1.5 # _item_units.code degrees # _item_aliases.alias_name "_diffrn_source_take-off_angle" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__diffrn_standards.scale_u _item_description.description ; The standard uncertainty of the individual mean standard scales applied to the intensity data. ; # _item.name "_diffrn_standards.scale_u" _item.category_id diffrn_standards _item.mandatory_code no # _item_type.code float # _item_related.related_name "_diffrn_standards.scale_sigma" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_diffrn_standards_scale_u" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.colour_lustre _item_description.description ; The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'. ; # _item.name "_exptl_crystal.colour_lustre" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value metallic dull clear # _item_related.related_name "_exptl_crystal.colour" _item_related.function_code alternate # _item_aliases.alias_name "_exptl_crystal_colour_lustre" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.colour_modifier _item_description.description ; The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'. ; # _item.name "_exptl_crystal.colour_modifier" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value light dark whitish blackish grayish brownish reddish pinkish orangish yellowish greenish bluish # _item_related.related_name "_exptl_crystal.colour" _item_related.function_code alternate # _item_aliases.alias_name "_exptl_crystal_colour_modifier" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.colour_primary _item_description.description ; The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'. ; # _item.name "_exptl_crystal.colour_primary" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value colourless white black gray brown red pink orange yellow green blue violet # _item_related.related_name "_exptl_crystal.colour" _item_related.function_code alternate # _item_aliases.alias_name "_exptl_crystal_colour_primary" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.density_meas _item_description.description ; Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre). ; # _item.name "_exptl_crystal.density_meas" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_type_conditions.code esd # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code megagrams_per_cubic_metre # _item_related.related_name "_exptl_crystal.density_meas_esd" _item_related.function_code associated_esd # _item_aliases.alias_name "_exptl_crystal_density_meas" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.density_meas_esd _item_description.description " The estimated standard deviation of _exptl_crystal.density_meas." # _item.name "_exptl_crystal.density_meas_esd" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code megagrams_per_cubic_metre # _item_related.related_name "_exptl_crystal.density_meas" _item_related.function_code associated_value # save_ # save__exptl_crystal.density_meas_gt _item_description.description ; The value above which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which _exptl_crystal.density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal.density_meas. ; # _item.name "_exptl_crystal.density_meas_gt" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code megagrams_per_cubic_metre # _item_related.related_name "_exptl_crystal.density_meas" _item_related.function_code alternate # _item_examples.case 2.5 _item_examples.detail ; lower limit for the density (only the range within which the density lies was given in the original paper) ; # _item_aliases.alias_name "_exptl_crystal_density_meas_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.density_meas_lt _item_description.description ; The value below which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which _exptl_crystal.density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal.density_meas. ; # _item.name "_exptl_crystal.density_meas_lt" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code megagrams_per_cubic_metre # _item_related.related_name "_exptl_crystal.density_meas" _item_related.function_code alternate # loop_ _item_examples.case _item_examples.detail 1.0 "specimen floats in water" 5.0 ; upper limit for the density (only the range within which the density lies was given in the original paper) ; # _item_aliases.alias_name "_exptl_crystal_density_meas_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.density_meas_temp _item_description.description ; Temperature in kelvins at which _exptl_crystal.density_meas was determined. ; # _item.name "_exptl_crystal.density_meas_temp" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_type_conditions.code esd # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_aliases.alias_name "_exptl_crystal_density_meas_temp" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.density_meas_temp_esd _item_description.description ; The estimated standard deviation of _exptl_crystal.density_meas_temp. ; # _item.name "_exptl_crystal.density_meas_temp_esd" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code kelvins # save_ # save__exptl_crystal.density_meas_temp_gt _item_description.description ; Temperature in kelvins above which _exptl_crystal.density_meas was determined. _exptl_crystal.density_meas_temp_gt and _exptl_crystal.density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal.density_meas_temp. ; # _item.name "_exptl_crystal.density_meas_temp_gt" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_related.related_name "_exptl_crystal.density_meas_temp" _item_related.function_code alternate # _item_aliases.alias_name "_exptl_crystal_density_meas_temp_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__exptl_crystal.density_meas_temp_lt _item_description.description ; Temperature in kelvins below which _exptl_crystal.density_meas was determined. _exptl_crystal.density_meas_temp_gt and _exptl_crystal.density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal.density_meas_temp. ; # _item.name "_exptl_crystal.density_meas_temp_lt" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code kelvins # _item_related.related_name "_exptl_crystal.density_meas_temp" _item_related.function_code alternate # _item_examples.case 300 _item_examples.detail ; The density was measured at some unspecified temperature below room temperature. ; # _item_aliases.alias_name "_exptl_crystal_density_meas_temp_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__geom_bond.valence _item_description.description " The bond valence calculated from _geom_bond.dist." # _item.name "_geom_bond.valence" _item.category_id geom_bond _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_geom_bond_valence" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__publ_author.id_iucr _item_description.description ; Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org). ; # _item.name "_publ_author.id_iucr" _item.category_id publ_author _item.mandatory_code no # _item_type.code code # _item_examples.case 2985 # _item_aliases.alias_name "_publ_author_id_iucr" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine.ls_R_factor_gt _item_description.description ; Residual factor for the reflections (with number given by _reflns.number_gt) judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. This is the conventional R factor. See also _refine.ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections ; # _item.name "_refine.ls_R_factor_gt" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_related.related_name "_refine.ls_R_factor_obs" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_R_factor_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine.ls_goodness_of_fit_gt _item_description.description ; The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns.threshold_expression) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine.ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; # _item.name "_refine.ls_goodness_of_fit_gt" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_related.related_name "_refine.ls_goodness_of_fit_obs" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_goodness_of_fit_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine.ls_goodness_of_fit_ref _item_description.description ; The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections ; # _item.name "_refine.ls_goodness_of_fit_ref" _item.category_id refine _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_goodness_of_fit_ref" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine.ls_shift_over_su_max _item_description.description ; The largest ratio of the final least-squares parameter shift to the final standard uncertainty. ; # _item.name "_refine.ls_shift_over_su_max" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_related.related_name "_refine.ls_shift_over_esd_max" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_shift/su_max" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine.ls_shift_over_su_max_lt _item_description.description ; An upper limit for the largest ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure. ; # _item.name "_refine.ls_shift_over_su_max_lt" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_related.related_name "_refine.ls_shift_over_su_max" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_shift/su_max_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine.ls_shift_over_su_mean _item_description.description ; The average ratio of the final least-squares parameter shift to the final standard uncertainty. ; # _item.name "_refine.ls_shift_over_su_mean" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_related.related_name "_refine.ls_shift_over_esd_mean" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_shift/su_mean" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine.ls_shift_over_su_mean_lt _item_description.description ; An upper limit for the average ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. ; # _item.name "_refine.ls_shift_over_su_mean_lt" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_related.related_name "_refine.ls_shift_over_su_mean" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_shift/su_mean_lt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save_refine_ls_class _category.description ; Data items in the REFINE_LS_CLASS category record details about the reflections used for the structure refinement for each reflection class separately. ; _category.id refine_ls_class _category.mandatory_code no # _category_key.name "_refine_ls_class.code" # loop_ _category_group.id inclusive_group refine_group # _category_examples.case ; loop_ _refine_ls_class.R_factor_gt _refine_ls_class.code 0.057 'Main' 0.074 'Com' 0.064 'NbRefls' 0.046 'LaRefls' 0.112 'Sat1' 0.177 'Sat2' ; _category_examples.detail ; Example 1 - data for a modulated structure from van Smaalen [J. Phys. Condens. Matter (1991), 3, 1247-1263]. ; # save_ # save__refine_ls_class.code _item_description.description ; The code identifying a certain reflection class. This code must match a _reflns_class.code. ; # _item.name "_refine_ls_class.code" _item.category_id refine_ls_class _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 m1 s2 # _item_aliases.alias_name "_refine_ls_class_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine_ls_class.d_res_high _item_description.description ; For each reflection class, the lowest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution. ; # _item.name "_refine_ls_class.d_res_high" _item.category_id refine_ls_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code angstroms # _item_aliases.alias_name "_refine_ls_class_d_res_high" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine_ls_class.d_res_low _item_description.description ; For each reflection class, the highest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution. ; # _item.name "_refine_ls_class.d_res_low" _item.category_id refine_ls_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code angstroms # _item_aliases.alias_name "_refine_ls_class_d_res_low" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine_ls_class.R_factor_gt _item_description.description ; For each reflection class, the residual factor for significantly intense reflections (see _reflns.threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of _refine_ls_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; # _item.name "_refine_ls_class.R_factor_gt" _item.category_id refine_ls_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_class_R_factor_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine_ls_class.R_factor_all _item_description.description ; For each reflection class, the residual factor for all reflections satisfying the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of _refine_ls_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; # _item.name "_refine_ls_class.R_factor_all" _item.category_id refine_ls_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_class_R_factor_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine_ls_class.R_Fsqd_factor _item_description.description ; For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors, for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; # _item.name "_refine_ls_class.R_Fsqd_factor" _item.category_id refine_ls_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_class_R_Fsqd_factor" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine_ls_class.R_I_factor _item_description.description ; For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~ sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class. ; # _item.name "_refine_ls_class.R_I_factor" _item.category_id refine_ls_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_class_R_I_factor" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refine_ls_class.wR_factor_all _item_description.description ; For each reflection class, the weighted residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. See also the _refine_ls_class.R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine.ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class. ; # _item.name "_refine_ls_class.wR_factor_all" _item.category_id refine_ls_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_refine_ls_class_wR_factor_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refln.class_code _item_description.description ; The code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. ; # _item.name "_refln.class_code" _item.category_id refln _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_refln_class_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refln.d_spacing _item_description.description ; The d spacing in angstroms for this reflection. This is related to the (sin theta)/lambda value by the expression _refln.d_spacing = 2/(_refln.sint/lambda). ; # _item.name "_refln.d_spacing" _item.category_id refln _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code angstroms # _item_aliases.alias_name "_refln_d_spacing" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refln.include_status _item_description.description ; Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors. ; # _item.name "_refln.include_status" _item.category_id refln _item.mandatory_code no # _item_type.code code # _item_related.related_name "_refln.status" _item_related.function_code alternate # loop_ _item_enumeration.value _item_enumeration.detail o ; (lower-case letter o for 'observed') satisfies _refine.ls_d_res_high satisfies _refine.ls_d_res_low exceeds _reflns.threshold_expression ; < ; satisfies _refine.ls_d_res_high satisfies _refine.ls_d_res_low does not exceed _reflns.threshold_expression ; - "systematically absent reflection" x "unreliable measurement -- not used" h "does not satisfy _refine.ls_d_res_high" l "does not satisfy _refine.ls_d_res_low" # _item_aliases.alias_name "_refln_include_status" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__refln.mean_path_length_tbar _item_description.description ; Mean path length in millimetres through the crystal for this reflection. ; # _item.name "_refln.mean_path_length_tbar" _item.category_id refln _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code millimetres # _item_aliases.alias_name "_refln_mean_path_length_tbar" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns.Friedel_coverage _item_description.description ; The proportion of Friedel-related reflections present in the number of 'independent' reflections specified by the item _reflns.number_all. This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the DIFFRN_REFLN list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. Examples: (a) For centrosymmetric structures, the value of _reflns.Friedel_coverage is necessarily equal to 0.0, as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns.Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, _reflns.Friedel_coverage will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are nonzero, they are when l=0. (d) For a crystal in space group Pmm2, measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for _reflns.Friedel_coverage. ; # _item.name "_reflns.Friedel_coverage" _item.category_id reflns _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 1.0 1.0 1.0 # _item_aliases.alias_name "_reflns_Friedel_coverage" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns.number_gt _item_description.description ; The number of reflections in the REFLN list (not the DIFFRN_REFLN list) that are significantly intense, satisfying the criterion specified by _reflns.threshold_expression. This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details. ; # _item.name "_reflns.number_gt" _item.category_id reflns _item.mandatory_code no # _item_type.code int # loop_ _item_range.minimum _item_range.maximum 0 0 0 . # _item_aliases.alias_name "_reflns_number_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns.threshold_expression _item_description.description ; The threshold, usually based on multiples of u(I), u(F^2^) or u(F), that serves to identify significantly intense reflections, the number of which is given by _reflns.number_gt. These reflections are used in the calculation of _refine.ls_R_factor_gt. ; # _item.name "_reflns.threshold_expression" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns_threshold_expression" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # _item_related.related_name "_reflns.observed_criterion" _item_related.function_code alternate # _item_type.code text # _item_examples.case I>2u(I) # save_ # save_reflns_class _category.description ; Data items in the REFLNS_CLASS category record details of the reflections used to determine the structural parameters for each reflection class. ; _category.id reflns_class _category.mandatory_code no # _category_key.name "_reflns_class.code" # loop_ _category_group.id inclusive_group refln_group # _category_examples.case ; loop_ _reflns_class.number_gt _reflns_class.code 584 'Main' 226 'Sat1' 50 'Sat2' ; _category_examples.detail ; Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. ; # save_ # save__reflns_class.code _item_description.description " The code identifying a certain reflection class." # _item.name "_reflns_class.code" _item.category_id reflns_class _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 m1 s2 # _item_aliases.alias_name "_reflns_class_code" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.description _item_description.description " Description of each reflection class." # _item.name "_reflns_class.description" _item.category_id reflns_class _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "m=1 first order satellites" "H0L0 common projection reflections" # _item_aliases.alias_name "_reflns_class_description" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.d_res_high _item_description.description ; For each reflection class, the smallest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution. ; # _item.name "_reflns_class.d_res_high" _item.category_id reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code angstroms # _item_aliases.alias_name "_reflns_class_d_res_high" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.d_res_low _item_description.description ; For each reflection class, the largest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution. ; # _item.name "_reflns_class.d_res_low" _item.category_id reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_units.code angstroms # _item_aliases.alias_name "_reflns_class_d_res_low" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.number_gt _item_description.description ; For each reflection class, the number of significantly intense reflections (see _reflns.threshold_expression) in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel- equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details. ; # _item.name "_reflns_class.number_gt" _item.category_id reflns_class _item.mandatory_code no # _item_type.code int # loop_ _item_range.minimum _item_range.maximum 0 0 0 . # _item_aliases.alias_name "_reflns_class_number_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.number_total _item_description.description ; For each reflection class, the total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details. ; # _item.name "_reflns_class.number_total" _item.category_id reflns_class _item.mandatory_code no # _item_type.code int # loop_ _item_range.minimum _item_range.maximum 0 0 0 . # _item_aliases.alias_name "_reflns_class_number_total" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.R_factor_all _item_description.description ; For each reflection class, the residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of _reflns_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; # _item.name "_reflns_class.R_factor_all" _item.category_id reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_reflns_class_R_factor_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.R_factor_gt _item_description.description ; For each reflection class, the residual factor for significantly intense reflections (see _reflns.threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of _reflns_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; # _item.name "_reflns_class.R_factor_gt" _item.category_id reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_reflns_class_R_factor_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.R_Fsqd_factor _item_description.description ; For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. ; # _item.name "_reflns_class.R_Fsqd_factor" _item.category_id reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_reflns_class_R_Fsqd_factor" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.R_I_factor _item_description.description ; For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class. ; # _item.name "_reflns_class.R_I_factor" _item.category_id reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_reflns_class_R_I_factor" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_class.wR_factor_all _item_description.description ; For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. See also _reflns_class.R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine.ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class. ; # _item.name "_reflns_class.wR_factor_all" _item.category_id reflns_class _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_reflns_class_wR_factor_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_shell.meanI_over_sigI_gt _item_description.description ; The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell. ; # _item.name "_reflns_shell.meanI_over_sigI_gt" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_related.related_name "_reflns_shell.meanI_over_uI_gt" _item_related.function_code replaces # _item_aliases.alias_name "_reflns_shell_meanI_over_sigI_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_shell.meanI_over_uI_all _item_description.description ; The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell. ; # _item.name "_reflns_shell.meanI_over_uI_all" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_related.related_name "_reflns_shell.meanI_over_sigI_all" _item_related.function_code replacedby # _item_aliases.alias_name "_reflns_shell_meanI_over_uI_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_shell.meanI_over_uI_gt _item_description.description ; The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell. ; # _item.name "_reflns_shell.meanI_over_uI_gt" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # loop_ _item_related.related_name _item_related.function_code "_reflns_shell.meanI_over_sigI_gt" alternate "_reflns_shell.meanI_over_sigI_obs" alternate # _item_aliases.alias_name "_reflns_shell_meanI_over_uI_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_shell.number_measured_gt _item_description.description ; The number of significantly intense reflections (see _reflns.threshold_expression) measured for this shell. ; # _item.name "_reflns_shell.number_measured_gt" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code int # _item_related.related_name "_reflns_shell.number_measured_obs" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0 0 0 . # _item_aliases.alias_name "_reflns_shell_number_measured_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_shell.number_unique_gt _item_description.description ; The total number of significantly intense reflections (see _reflns.threshold_expression) resulting from merging measured symmetry-equivalent reflections for this resolution shell. ; # _item.name "_reflns_shell.number_unique_gt" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code int # _item_related.related_name "_reflns_shell.number_unique_obs" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0 0 0 . # _item_aliases.alias_name "_reflns_shell_number_unique_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_shell.percent_possible_gt _item_description.description ; The percentage of geometrically possible reflections represented by significantly intense reflections (see _reflns.threshold_expression) measured for this shell. ; # _item.name "_reflns_shell.percent_possible_gt" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_related.related_name "_reflns_shell.percent_possible_obs" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 100.0 100.0 100.0 # _item_aliases.alias_name "_reflns_shell_percent_possible_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_shell.Rmerge_F_gt _item_description.description ; The value of Rmerge(F) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; # _item.name "_reflns_shell.Rmerge_F_gt" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_related.related_name "_reflns_shell.Rmerge_F_obs" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_reflns_shell_Rmerge_F_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__reflns_shell.Rmerge_I_gt _item_description.description ; The value of Rmerge(I) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. ; # _item.name "_reflns_shell.Rmerge_I_gt" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_related.related_name "_reflns_shell.Rmerge_I_obs" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 . # _item_aliases.alias_name "_reflns_shell_Rmerge_I_gt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save_space_group _category.description ; Contains all the data items that refer to the space group as a whole, such as its name or crystal system. They may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in this dictionary. The remainder are found in the symmetry CIF dictionary. Space-group types are identified by their number as given in International Tables for Crystallography Vol. A. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the symmetry CIF dictionary. ; _category.id space_group _category.mandatory_code no # _category_key.name "_space_group.id" # loop_ _category_group.id inclusive_group symmetry_group # _category_examples.case ; _space_group.id 1 _space_group.name_H-M_alt 'C 2/c' _space_group.IT_number 15 _space_group.name_Hall '-C 2yc' _space_group.crystal_system monoclinic ; _category_examples.detail ; Example 1 - the monoclinic space group No. 15 with unique axis b. ; # save_ # save__space_group.crystal_system _item_description.description ; The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system. ; # _item.name "_space_group.crystal_system" _item.category_id space_group _item.mandatory_code no # _item_type.code code # _item_related.related_name "_symmetry.cell_setting" _item_related.function_code alternate # loop_ _item_enumeration.value triclinic monoclinic orthorhombic tetragonal trigonal hexagonal cubic # _item_aliases.alias_name "_space_group_crystal_system" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__space_group.id _item_description.description " This is the unique identifier for the SPACE_GROUP category." # _item.name "_space_group.id" _item.category_id space_group _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_space_group_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__space_group.IT_number _item_description.description ; The number as assigned in International Tables for Crystallography Vol. A, specifying the proper affine class (i.e. the orientation-preserving affine class) of space groups (crystallographic space-group type) to which the space group belongs. This number defines the space-group type but not the coordinate system in which it is expressed. ; # _item.name "_space_group.IT_number" _item.category_id space_group _item.mandatory_code no # _item_type.code int # _item_related.related_name "_symmetry.Int_Tables_number" _item_related.function_code alternate # loop_ _item_range.minimum _item_range.maximum 1 1 1 230 230 230 # _item_aliases.alias_name "_space_group_IT_number" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__space_group.name_Hall _item_description.description ; Space-group symbol defined by Hall. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. _space_group.name_Hall uniquely defines the space group and its reference to a particular coordinate system. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981), A37, 921. [See also International Tables for Crystallography Vol. B (2001), Chapter 1.4, Appendix 1.4.2.] ; # _item.name "_space_group.name_Hall" _item.category_id space_group _item.mandatory_code no # _item_type.code line # _item_related.related_name "_symmetry.space_group_name_Hall" _item_related.function_code alternate # loop_ _item_examples.case _item_examples.detail "P 2c -2ac" "equivalent to Pca21" "-I 4bd 2ab 3" "equivalent to Ia3d" # _item_aliases.alias_name "_space_group_name_Hall" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__space_group.name_H-M_alt _item_description.description ; _space_group.name_H-M_alt allows any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space- group type uniquely but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space- group type is best described using _space_group.IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis, but not on the choice of origin. To define the setting uniquely, use _space_group.name_Hall or list the symmetry operations. ; # _item.name "_space_group.name_H-M_alt" _item.category_id space_group _item.mandatory_code no # _item_type.code line # _item_related.related_name "_symmetry.space_group_name_H-M" _item_related.function_code alternate # _item_examples.case ; loop_ _space_group.name_H-M_alt 'C m c m' 'C 2/c 2/m 21/m' 'A m a m' ; _item_examples.detail "three examples for space group No. 63" # _item_aliases.alias_name "_space_group_name_H-M_alt" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save_space_group_symop _category.description ; Contains information about the symmetry operations of the space group. ; _category.id space_group_symop _category.mandatory_code no # _category_key.name "_space_group_symop.id" # loop_ _category_group.id inclusive_group symmetry_group # _category_examples.case ; loop_ _space_group_symop.id _space_group_symop.operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z ; _category_examples.detail ; Example 1 - The symmetry operations for the space group P21/c. ; # save_ # save__space_group_symop.id _item_description.description ; An arbitrary identifier that uniquely labels each symmetry operation in the list. ; # _item.name "_space_group_symop.id" _item.category_id space_group_symop _item.mandatory_code yes # _item_type.code code # _item_related.related_name "_symmetry_equiv.id" _item_related.function_code alternate # _item_aliases.alias_name "_space_group_symop_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__space_group_symop.operation_xyz _item_description.description ; A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicity all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used. ; # _item.name "_space_group_symop.operation_xyz" _item.category_id space_group_symop _item.mandatory_code no # _item_type.code line # _item_related.related_name "_symmetry_equiv.pos_as_xyz" _item_related.function_code alternate # _item_examples.case x,1/2-y,1/2+z _item_examples.detail ; glide reflection through the plane (x,1/4,z), with glide vector 1/2 c ; # _item_aliases.alias_name "_space_group_symop_operation_xyz" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__space_group_symop.sg_id _item_description.description ; This must match a particular value of _space_group.id, allowing the symmetry operation to be identified with a particular space group. ; # _item.name "_space_group_symop.sg_id" _item.category_id space_group_symop _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_space_group_symop_sg_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save_valence_param _category.description ; Data items in the VALENCE_PARAM category define the parameters used for calculating bond valences from bond lengths. In addition to the parameters, a pointer is given to the reference (in VALENCE_REF) from which the bond-valence parameters were taken. ; _category.id valence_param _category.mandatory_code no # loop_ _category_key.name "_valence_param.atom_1" "_valence_param.atom_1_valence" "_valence_param.atom_2" "_valence_param.atom_2_valence" # loop_ _category_group.id inclusive_group chemical_group # _category_examples.case ; loop_ _valence_param.atom_1 _valence_param.atom_1_valence _valence_param.atom_2 _valence_param.atom_2_valence _valence_param.Ro _valence_param.B _valence_param.ref_id _valence_param.details Cu 2 O -2 1.679 0.37 a . Cu 2 O -2 1.649 0.37 j . Cu 2 N -3 1.64 0.37 m '2-coordinate N' Cu 2 N -3 1.76 0.37 m '3-coordinate N' loop_ _valence_ref.id _valence_ref.reference a 'Brown & Altermatt (1985), Acta Cryst. B41, 244-247' j 'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205' m 'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375' ; _category_examples.detail ; Example 1 - a bond-valence parameter list with accompanying references. ; # save_ # save__valence_param.atom_1 _item_description.description ; The element symbol of the first atom forming the bond whose bond-valence parameters are given in this category. ; # _item.name "_valence_param.atom_1" _item.category_id valence_param _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_valence_param_atom_1" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_param.atom_1_valence _item_description.description ; The valence (formal charge) of the first atom whose bond-valence parameters are given in this category. ; # _item.name "_valence_param.atom_1_valence" _item.category_id valence_param _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_valence_param_atom_1_valence" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_param.atom_2 _item_description.description ; The element symbol of the second atom forming the bond whose bond-valence parameters are given in this category. ; # _item.name "_valence_param.atom_2" _item.category_id valence_param _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_valence_param_atom_2" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_param.atom_2_valence _item_description.description ; The valence (formal charge) of the second atom whose bond-valence parameters are given in this category. ; # _item.name "_valence_param.atom_2_valence" _item.category_id valence_param _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_valence_param_atom_2_valence" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_param.B _item_description.description ; The bond-valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R. ; # _item.name "_valence_param.B" _item.category_id valence_param _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_aliases.alias_name "_valence_param_B" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_param.details _item_description.description " Details of or comments on the bond-valence parameters." # _item.name "_valence_param.details" _item.category_id valence_param _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_valence_param_details" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_param.id _item_description.description ; An identifier for the valence parameters of a bond between the given atoms. ; # _item.name "_valence_param.id" _item.category_id valence_param _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_valence_param_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_param.ref_id _item_description.description ; An identifier which links to the reference to the source from which the bond-valence parameters are taken. A child of _valence_ref.id which it must match. ; # _item.name "_valence_param.ref_id" _item.category_id valence_param _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_valence_param_ref_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_param.Ro _item_description.description ; The bond-valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R. ; # _item.name "_valence_param.Ro" _item.category_id valence_param _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_aliases.alias_name "_valence_param_Ro" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save_valence_ref _category.description ; Data items in the VALENCE_REF category list the references from which the bond-valence parameters have been taken. ; _category.id valence_ref _category.mandatory_code no # _category_key.name "_valence_ref.id" # loop_ _category_group.id inclusive_group chemical_group # save_ # save__valence_ref.id _item_description.description ; An identifier for items in this category. Parent of _valence_param.ref_id, which must have the same value. ; # _item.name "_valence_ref.id" _item.category_id valence_ref _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_valence_ref_id" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save__valence_ref.reference _item_description.description ; Literature reference from which the valence parameters identified by _valence_param.id were taken. ; # _item.name "_valence_ref.reference" _item.category_id valence_ref _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_valence_ref_reference" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.3 # save_ # save_pdbx_audit _category.description " The PDBX_AUDIT holds current version information." _category.id pdbx_audit _category.mandatory_code no # _category_key.name "_pdbx_audit.entry_id" # loop_ _category_group.id inclusive_group audit_group # save_ # save__pdbx_audit.entry_id _item_description.description " The value of _pdbx_audit.entry_id identifies the data block." # _item.name "_pdbx_audit.entry_id" _item.category_id pdbx_audit _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_audit.entry_id" _item_linked.parent_name "_entry.id" # _item_examples.case BDL001 # save_ # save__pdbx_audit.current_version _item_description.description " The value of _pdbx_audit.entry_id identifies the data block." # _item.name "_pdbx_audit.current_version" _item.category_id pdbx_audit _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_audit.current_version" _item_linked.parent_name "_audit.revision_id" # _item_examples.case 1 # save_ # save_pdbx_version _category.description ; Data items in the PDBX_VERSION category record details about the version of this entry. ; _category.id pdbx_version _category.mandatory_code no # loop_ _category_key.name "_pdbx_version.entry_id" "_pdbx_version.major_version" "_pdbx_version.minor_version" "_pdbx_version.revision_type" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_version.entry_id 1ABC _pdbx_version.revision_date '2011-05-02' _pdbx_version.major_version 4 _pdbx_version.minor_version 0001 _pdbx_version.revision_type 'Citation' _pdbx_version.details ; Primary citation page numbers added. ; ; # _pdbx_category_context.type WWPDB_DEPRECATED _pdbx_category_context.category_id pdbx_version # save_ # save__pdbx_version.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_pdbx_version.entry_id" _item.category_id pdbx_version _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_version.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_version.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_version.revision_date _item_description.description ; A date for the current version or revision. The date format is yyyy-mm-dd. ; # _item.name "_pdbx_version.revision_date" _item.category_id pdbx_version _item.mandatory_code yes # _item_type.code yyyy-mm-dd # _item_examples.case 2006-07-12 # _item_aliases.alias_name "_rcsb_version.revision_date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_pdbx_audit_revision_history.revision_date" _item_related.function_code replacedby # save_ # save__pdbx_version.major_version _item_description.description ; Major version number for this datablock. ; # _item.name "_pdbx_version.major_version" _item.category_id pdbx_version _item.mandatory_code yes # _item_type.code int # _item_examples.case 4 # _item_aliases.alias_name "_rcsb_version.major_version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_pdbx_audit_revision_history.major_revision" _item_related.function_code replacedby # save_ # save__pdbx_version.minor_version _item_description.description ; Minor version identifier for this datablock: The minor version is incremented for each datablock revision. ; # _item.name "_pdbx_version.minor_version" _item.category_id pdbx_version _item.mandatory_code yes # _item_type.code code # _item_examples.case 0004 # _item_aliases.alias_name "_rcsb_version.minor_version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_pdbx_audit_revision_history.minor_revision" _item_related.function_code replacedby # save_ # save__pdbx_version.details _item_description.description " A text description of any special details of the current version." # _item.name "_pdbx_version.details" _item.category_id pdbx_version _item.mandatory_code no # _item_type.code text # _item_examples.case "Includes new 3dem experimental data items" # _item_aliases.alias_name "_rcsb_version.details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_pdbx_audit_revision_details.description" _item_related.function_code replacedby # save_ # save__pdbx_version.revision_type _item_description.description " The content type that associated with the revision." # _item.name "_pdbx_version.revision_type" _item.category_id pdbx_version _item.mandatory_code yes # _item_type.code line # _item_examples.case "Entry title" # _item_aliases.alias_name "_rcsb_version.revision_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_enumeration.value _item_enumeration.detail "Entry title" . "Function and keywords" . "Entry authorship" . Citation . "Polymer description" . "Non-polymer description" . "Source and taxonomy" . "Experimental method" . "Refinement description" . "Data collection" . "Biological assembly" . "Geometry validation" . "Sequence database correspondence" . "Secondary structure" . "Binding sites and description" . "Atom nomenclature" . "Atom element type assignment" . "Atom occupancy" . "Atom temperature factor" . "Solvent atom position" . Linkage . Advisory . "Version format compliance" . "Flag nonstandard coordinate frame" . "Flag residual B-value" . "Initial release" . Other . # _item_related.related_name "_pdbx_audit_revision_group.group" _item_related.function_code replacedby # save_ # save_pdbx_audit_author _category.description ; Data items in the PDBX_AUDIT_AUTHOR category record details about the author(s) of the data block. ; _category.id pdbx_audit_author _category.mandatory_code no # _category_key.name "_pdbx_audit_author.ordinal" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP ; _category_examples.case ; loop_ _pdbx_audit_author.name _pdbx_audit_author.address _pdbx_audit_author.ordinal 'Fitzgerald, Paula M.D.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 1 'McKeever, Brian M.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 2 'Van Middlesworth, J.F.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 3 'Springer, James P.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 4 ; # save_ # save__pdbx_audit_author.address _item_description.description ; The address of an author of this data block. If there are multiple authors, _pdbx_audit_author.address is looped with _pdbx_audit_author.name. ; # _item.name "_pdbx_audit_author.address" _item.category_id pdbx_audit_author _item.mandatory_code no # _item_type.code text # _item_examples.case ; Department Institute Street City and postcode COUNTRY ; # save_ # save__pdbx_audit_author.name _item_description.description ; The name of an author of this data block. If there are multiple authors, _pdbx_audit_author.name is looped with _pdbx_audit_author.address. The family name(s), followed by a comma and including any dynastic compoents, precedes the first name(s) or initial(s). ; # _item.name "_pdbx_audit_author.name" _item.category_id pdbx_audit_author _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "Bleary, Percival R." "O'Neil, F.K." "Van den Bossche, G." "Yang, D.-L." "Simonov, Yu.A" # save_ # save__pdbx_audit_author.ordinal _item_description.description " A unique sequential integer identifier for each author." # _item.name "_pdbx_audit_author.ordinal" _item.category_id pdbx_audit_author _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 3 # save_ # save_pdbx_database_message _category.description ; The PDBX_DATABASE_MESSAGE category provides information about correspondance related to a structure deposition. ; _category.id pdbx_database_message _category.mandatory_code no # loop_ _category_key.name "_pdbx_database_message.message_id" "_pdbx_database_message.entry_id" # loop_ _category_group.id inclusive_group database_group pdbx_group # save_ # save__pdbx_database_message.entry_id _item_description.description " The value of _pdbx_database_message.entry_id identifies the data block." # _item.name "_pdbx_database_message.entry_id" _item.category_id pdbx_database_message _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_database_message.entry_id" _item_linked.parent_name "_entry.id" # _item_examples.case BDL001 # _item_aliases.alias_name "_ndb_database_message.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.message_id _item_description.description ; This is an unique and sequential identifier for a message. ; # _item.name "_pdbx_database_message.message_id" _item.category_id pdbx_database_message _item.mandatory_code yes # _item_type.code text # _item_examples.case "message 1" # _item_aliases.alias_name "_ndb_database_message.message_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.date _item_description.description ; This is the date when a message was sent or received. ; # _item.name "_pdbx_database_message.date" _item.category_id pdbx_database_message _item.mandatory_code yes # _item_type.code yyyy-mm-dd:hh:mm # _item_aliases.alias_name "_ndb_database_message.date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.content_type _item_description.description ; This code defines the content of the message. ; # _item.name "_pdbx_database_message.content_type" _item.category_id pdbx_database_message _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail DEPOSIT "A component of a deposition or revision" REMINDER "A message reminding the depositor to send materials" QUERY "A query to a depositor for specific information" OTHER "A miscellaneous message" # _item_aliases.alias_name "_ndb_database_message.content_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.message_type _item_description.description ; Defines how the message was sent or received. ; # _item.name "_pdbx_database_message.message_type" _item.category_id pdbx_database_message _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail FAX "A facsimile message" EMAIL "An electronic mail message" MAIL "A conventional mail message" PHONE "A phone message" # _item_aliases.alias_name "_ndb_database_message.message_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.sender _item_description.description ; The name of the sender. ; # _item.name "_pdbx_database_message.sender" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_database_message.sender" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.sender_address_fax _item_description.description ; The FAX phone number of the sender. ; # _item.name "_pdbx_database_message.sender_address_fax" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code fax # _item_aliases.alias_name "_ndb_database_message.sender_address_fax" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.sender_address_phone _item_description.description ; The phone number of the sender. ; # _item.name "_pdbx_database_message.sender_address_phone" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code phone # _item_aliases.alias_name "_ndb_database_message.sender_address_phone" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.sender_address_email _item_description.description ; The email address of the sender. ; # _item.name "_pdbx_database_message.sender_address_email" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code email # _item_aliases.alias_name "_ndb_database_message.sender_address_email" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.sender_address_mail _item_description.description ; The postal address of the sender. ; # _item.name "_pdbx_database_message.sender_address_mail" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_database_message.sender_address_mail" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.receiver _item_description.description ; The name of the receiver. ; # _item.name "_pdbx_database_message.receiver" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_database_message.receiver" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.receiver_address_fax _item_description.description ; The FAX phone number of the receiver. ; # _item.name "_pdbx_database_message.receiver_address_fax" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code fax # _item_aliases.alias_name "_ndb_database_message.receiver_address_fax" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.receiver_address_phone _item_description.description ; The phone number of the receiver. ; # _item.name "_pdbx_database_message.receiver_address_phone" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code phone # _item_aliases.alias_name "_ndb_database_message.receiver_address_phone" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.receiver_address_email _item_description.description ; The email address of the receiver. ; # _item.name "_pdbx_database_message.receiver_address_email" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code email # _item_aliases.alias_name "_ndb_database_message.receiver_address_email" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.receiver_address_mail _item_description.description ; The postal address of the receiver. ; # _item.name "_pdbx_database_message.receiver_address_mail" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_database_message.receiver_address_mail" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_message.message _item_description.description ; The text of the message. ; # _item.name "_pdbx_database_message.message" _item.category_id pdbx_database_message _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_database_message.message" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_database_PDB_obs_spr _category.description ; The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders for information on obsolete/superseded PDB entries ; _category.id pdbx_database_PDB_obs_spr _category.mandatory_code no # loop_ _category_key.name "_pdbx_database_PDB_obs_spr.pdb_id" "_pdbx_database_PDB_obs_spr.replace_pdb_id" # loop_ _category_group.id inclusive_group database_group pdbx_group # save_ # save__pdbx_database_PDB_obs_spr.id _item_description.description " Identifier for the type of obsolete entry to be added to this entry." # _item.name "_pdbx_database_PDB_obs_spr.id" _item.category_id pdbx_database_PDB_obs_spr _item.mandatory_code yes # _item_type.code code # _item_examples.case OBSLTE # loop_ _item_enumeration.value OBSLTE SPRSDE # _item_aliases.alias_name "_ndb_database_PDB_obs_spr.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_PDB_obs_spr.date _item_description.description ; The date of replacement. ; # _item.name "_pdbx_database_PDB_obs_spr.date" _item.category_id pdbx_database_PDB_obs_spr _item.mandatory_code yes # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1997-03-30 # _item_aliases.alias_name "_ndb_database_PDB_obs_spr.date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_PDB_obs_spr.pdb_id _item_description.description ; The new PDB identifier for the replaced entry. ; # _item.name "_pdbx_database_PDB_obs_spr.pdb_id" _item.category_id pdbx_database_PDB_obs_spr _item.mandatory_code yes # _item_type.code code # _item_examples.case 2ABC # _item_aliases.alias_name "_ndb_database_PDB_obs_spr.pdb_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_PDB_obs_spr.replace_pdb_id _item_description.description ; The PDB identifier for the replaced (OLD) entry/entries. ; # _item.name "_pdbx_database_PDB_obs_spr.replace_pdb_id" _item.category_id pdbx_database_PDB_obs_spr _item.mandatory_code yes # _item_type.code pdbx_PDB_obsoleted_db_id # _item_examples.case 3ABC # _pdbx_item_description.name "_pdbx_database_PDB_obs_spr.replace_pdb_id" _pdbx_item_description.description "The PDB identifier(s) for the entry/entries to be replaced by this on-going deposition" # _item_aliases.alias_name "_ndb_database_PDB_obs_spr.replace_pdb_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_PDB_obs_spr.details _item_description.description ; Details related to the replaced or replacing entry. ; # _item.name "_pdbx_database_PDB_obs_spr.details" _item.category_id pdbx_database_PDB_obs_spr _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_database_PDB_obs_spr.details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_database_proc _category.description " Internal records to track the data processing cycle." _category.id pdbx_database_proc _category.mandatory_code no # loop_ _category_key.name "_pdbx_database_proc.cycle_id" "_pdbx_database_proc.entry_id" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.case ; _pdbx_database_proc.entry_id 'BDL001' _pdbx_database_proc.cycle_id 1 _pdbx_database_proc.date_begin_cycle 1998-02-27 _pdbx_database_proc.date_end_cycle 1998-02-27 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_database_proc # save_ # save__pdbx_database_proc.entry_id _item_description.description " The value of _pdbx_database_proc.entry_id identifies the data block." # _item.name "_pdbx_database_proc.entry_id" _item.category_id pdbx_database_proc _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_database_proc.entry_id" _item_linked.parent_name "_entry.id" # _item_examples.case BDL001 # _item_aliases.alias_name "_ndb_database_proc.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_proc.cycle_id _item_description.description ; This is a number of the processing cycle. ; # _item.name "_pdbx_database_proc.cycle_id" _item.category_id pdbx_database_proc _item.mandatory_code yes # _item_type.code code # _item_examples.case "1 for the initial cycle" # _item_aliases.alias_name "_ndb_database_proc.cycle_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_proc.date_begin_cycle _item_description.description ; This is the date of the start of the processing cycle. ; # _item.name "_pdbx_database_proc.date_begin_cycle" _item.category_id pdbx_database_proc _item.mandatory_code yes # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-27 # _item_aliases.alias_name "_ndb_database_proc.date_begin_cycle" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_proc.date_end_cycle _item_description.description ; This is the date of the end of the processing cycle. ; # _item.name "_pdbx_database_proc.date_end_cycle" _item.category_id pdbx_database_proc _item.mandatory_code yes # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-27 # _item_aliases.alias_name "_ndb_database_proc.date_end_cycle" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_proc.details _item_description.description ; Special details about the current processing cycle. ; # _item.name "_pdbx_database_proc.details" _item.category_id pdbx_database_proc _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_database_proc.details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_database_remark _category.description ; Data items in the PDBX_DATABASE_REMARK category record keep additional information about the entry. They are mostly used to create 'non-standard' PDB REMARK annotations (6-99). ; _category.id pdbx_database_remark _category.mandatory_code no # _category_key.name "_pdbx_database_remark.id" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.detail ; Example 1 - based on PDB entry 1ABC ; _category_examples.case ; loop_ _pdbx_database_remark.id _pdbx_database_remark.text 1 ; THE NON-CRYSTALLOGRAPHIC RELATIONSHIP BETWEEN THE THREE DOUBLE HELICES IN THE ASYMMETRIC UNIT IS DESCRIBED IN THE MTRIX1-3 RECORDS. ; ; # save_ # save__pdbx_database_remark.id _item_description.description " A unique identifier for the PDB remark record." # _item.name "_pdbx_database_remark.id" _item.category_id pdbx_database_remark _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_database_PDB_remark.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_remark.text _item_description.description " The full text of the PDB remark record." # _item.name "_pdbx_database_remark.text" _item.category_id pdbx_database_remark _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_rcsb_database_PDB_remark.text" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_database_status _category.description ; These are internal RCSB records to keep track of data processing and status of the entry. ; _category.id pdbx_database_status _category.mandatory_code no # _category_key.name "_pdbx_database_status.entry_id" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.case ; _pdbx_database_status.entry_id 1ABC _pdbx_database_status.status_code REL _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site RCSB ; # save_ # save__pdbx_database_status.status_code _item_description.description " Code for status of file." # _item.name "_pdbx_database_status.status_code" _item.category_id pdbx_database_status _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PROC "To be processed" WAIT "Processing started, waiting for author input to continue processing" REL Released HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" REFI "Re-refined entry" OBS "Entry has been obsoleted and replaced by another entry" WDRN "Deposition has been withdrawn" AUTH "Processed, waiting for author review and approval" POLC "Processing, waiting for a policy decision" REPL "Author sent new coordinates to be incorporated" AUCO "Author corrections pending review" TRSF "Entry transferred to another data repository" RMVD "Entry has been removed" DEL "Deprecated code" REV "Deprecated code" UPD "Deprecated code" BIB "Deprecated code" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_database_status.status_code" AUTH . "_pdbx_database_status.status_code" HOLD . "_pdbx_database_status.status_code" HPUB . "_pdbx_database_status.status_code" OBS . "_pdbx_database_status.status_code" POLC . "_pdbx_database_status.status_code" PROC . "_pdbx_database_status.status_code" REFI . "_pdbx_database_status.status_code" REL . "_pdbx_database_status.status_code" REPL . "_pdbx_database_status.status_code" RMVD . "_pdbx_database_status.status_code" WAIT . "_pdbx_database_status.status_code" WDRN . # loop_ _item_examples.case REL HPUB # _item_aliases.alias_name "_ndb_database_status.status_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.author_release_status_code _item_description.description " The release status authorized by the depositor." # _item.name "_pdbx_database_status.author_release_status_code" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail REL Release HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" REFI "Re-refined entry" OBS "Entry has been obsoleted and replaced by another entry" WDRN "Entry has been withdrawn" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_database_status.author_release_status_code" HOLD . "_pdbx_database_status.author_release_status_code" HPUB . "_pdbx_database_status.author_release_status_code" REL . # _item_examples.case ; REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor ; # _item_aliases.alias_name "_ndb_database_status.author_release_status_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.author_release_status_code" # save_ # save__pdbx_database_status.status_code_sf _item_description.description " Code for status of structure factor file." # _item.name "_pdbx_database_status.status_code_sf" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PROC "To be processed" WAIT "Processing started, waiting for author input to continue processing" REL Released HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" OBS "Entry has been obsoleted and replaced by another entry" WDRN "Deposition has been withdrawn" AUTH "Processed, waiting for author review and approval" POLC "Processing, waiting for a policy decision" REPL "Author sent new data to be incorporated" RMVD "Entry has been removed" # _item_examples.case ; PROC = To be processed REL = Released HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor WAIT = Awaiting author approval ; # _item_aliases.alias_name "_ndb_database_status.status_code_sf" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.status_code_mr _item_description.description " Code for status of NMR constraints file." # _item.name "_pdbx_database_status.status_code_mr" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PROC "To be processed" WAIT "Processing started, waiting for author input to continue processing" REL Released HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" OBS "Entry has been obsoleted and replaced by another entry" WDRN "Deposition has been withdrawn" AUTH "Processed, waiting for author review and approval" POLC "Processing, waiting for a policy decision" REPL "Author sent new data to be incorporated" AUCO "Author corrections pending review" RMVD "Entry has been removed" # _item_examples.case ; PROC = To be processed REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor WAIT = Awaiting author approval ; # _item_aliases.alias_name "_ndb_database_status.status_code_mr" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.dep_release_code_coordinates _item_description.description ; The deposited coordinates for this deposition will be released according the value of this item. ; # _item.name "_pdbx_database_status.dep_release_code_coordinates" _item.category_id pdbx_database_status _item.mandatory_code no # _pdbx_item.name "_pdbx_database_status.dep_release_code_coordinates" _pdbx_item.mandatory_code yes # _item_type.code line # _item_default.value "RELEASE NOW" # loop_ _item_enumeration.value _item_enumeration.detail "RELEASE NOW" "Release immediately" "HOLD FOR PUBLICATION" "Hold until primary citation is published" "HOLD FOR 4 WEEKS" "Hold for 4 weeks" "HOLD FOR 6 WEEKS" "Hold for 6 weeks" "HOLD FOR 8 WEEKS" "Hold for 8 weeks" "HOLD FOR 6 MONTHS" "Hold for 6 months" "HOLD FOR 1 YEAR" "Hold for 1 year" # _item_examples.case ; RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 8 WEEKS = Hold for 8 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year ; # _pdbx_item_description.name "_pdbx_database_status.dep_release_code_coordinates" _pdbx_item_description.description "Choose the manner in which you would like the atomic coordinates for this deposition to be released to the public. You may choose to delay the release of your coordinate data until publication or for up to one year from the date of deposition. You must notify the PDB when your paper is published. If you wish the hold to be removed before the year is up, you must notify the PDB. Please note that many journals require the release of coordinate data at the time of publication." # _item_aliases.alias_name "_ndb_database_status.dep_release_code_coordinates" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_coordinates" # save_ # save__pdbx_database_status.dep_release_code_sequence _item_description.description ; The sequence information for this deposition will be released according the value of this item. Setting this status code to "RELEASE NOW" indicates that the macromolecular sequence(s) for this entry may be displayed in PDB status reports prior to the release of the entry. Setting this status code to "HOLD FOR RELEASE" conceals the sequence information in PDB status reports until the coordinate data for this entry are released. ; # _item.name "_pdbx_database_status.dep_release_code_sequence" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code line # _item_default.value "RELEASE NOW" # _pdbx_item.name "_pdbx_database_status.dep_release_code_sequence" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_database_status.dep_release_code_sequence" _pdbx_item_description.description 'The sequence information for this deposition will be released according the value of this item. Setting this status code to "RELEASE NOW" indicates that the macromolecular sequence(s) for this entry may be displayed in PDB status reports prior to the release of the entry. The PDB will release your sequence data after the annotated entry is sent to the contact author and a reply is received, or after 3 weeks from the date the wwPDB IDcode is issued. Setting this status code to "HOLD FOR RELEASE" conceals the sequence information in PDB status reports until the coordinate data for this entry are released.' # loop_ _item_enumeration.value _item_enumeration.detail "RELEASE NOW" "Release sequence information in status reports immediately" "HOLD FOR RELEASE" ;Conceal sequence information in status reports until coordinate data is released ; # _item_examples.case ; RELEASE NOW = Release sequence information in status reports immediately HOLD FOR RELEASE = Conceal sequence information in status reports until coordinate data is release ; # _item_aliases.alias_name "_ndb_database_status.dep_release_code_sequence" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_sequence" # save_ # save__pdbx_database_status.dep_release_code_struct_fact _item_description.description ; The deposited structure factors for this deposition will be released according the value of this item. ; # _item.name "_pdbx_database_status.dep_release_code_struct_fact" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code line # _item_default.value "RELEASE NOW" # loop_ _item_enumeration.value _item_enumeration.detail "RELEASE NOW" "Release immediately" "HOLD FOR PUBLICATION" "Hold until primary citation is published" "HOLD FOR 4 WEEKS" "Hold for 4 weeks" "HOLD FOR 6 WEEKS" "Hold for 6 weeks" "HOLD FOR 8 WEEKS" "Hold for 8 weeks" "HOLD FOR 6 MONTHS" "Hold for 6 months" "HOLD FOR 1 YEAR" "Hold for 1 year" "HOLD FOR 4 YEARS" "Hold for 4 years" # _item_examples.case ; RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 8 WEEKS = Hold for 8 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year ; # _pdbx_item_description.name "_pdbx_database_status.dep_release_code_struct_fact" _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status." # _item_aliases.alias_name "_ndb_database_status.dep_release_code_struct_fact" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_struct_fact" # save_ # save__pdbx_database_status.dep_release_code_nmr_constraints _item_description.description ; The deposited NMR constrait data for this deposition will be released according the value of this item. ; # _item.name "_pdbx_database_status.dep_release_code_nmr_constraints" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code line # _item_default.value "RELEASE NOW" # loop_ _item_enumeration.value _item_enumeration.detail "RELEASE NOW" "Release immediately" "HOLD FOR PUBLICATION" "Hold until primary citation is published" "HOLD FOR 4 WEEKS" "Hold for 4 weeks" "HOLD FOR 6 WEEKS" "Hold for 6 weeks" "HOLD FOR 6 MONTHS" "Hold for 6 months" "HOLD FOR 1 YEAR" "Hold for 1 year" # _item_examples.case ; RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year ; # _pdbx_item_description.name "_pdbx_database_status.dep_release_code_nmr_constraints" _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status." # _item_aliases.alias_name "_ndb_database_status.dep_release_code_nmr_constraints" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_nmr_constraints" # save_ # save__pdbx_database_status.entry_id _item_description.description ; The value of _pdbx_database_status.entry_id identifies the data block. ; # _item.name "_pdbx_database_status.entry_id" _item.category_id pdbx_database_status _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_database_status.entry_id" _item_linked.parent_name "_entry.id" # _item_examples.case BDL001 # _item_aliases.alias_name "_ndb_database_status.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.recvd_deposit_form _item_description.description ; This code indicates whether the deposition form for an entry has been received. ; # _item.name "_pdbx_database_status.recvd_deposit_form" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.recvd_deposit_form" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_deposit_form" # save_ # save__pdbx_database_status.date_deposition_form _item_description.description " The date the deposition form is received." # _item.name "_pdbx_database_status.date_deposition_form" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1982-02-21 # _item_aliases.alias_name "_ndb_database_status.date_deposition_form" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_deposition_form" # save_ # save__pdbx_database_status.date_begin_deposition _item_description.description " The starting date for the deposition session." # _item.name "_pdbx_database_status.date_begin_deposition" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2013-02-21 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_begin_deposition" # save_ # save__pdbx_database_status.date_begin_processing _item_description.description " The starting date for data processing." # _item.name "_pdbx_database_status.date_begin_processing" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2013-03-21 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_begin_processing" # save_ # save__pdbx_database_status.date_end_processing _item_description.description " The completion date for data processing." # _item.name "_pdbx_database_status.date_end_processing" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2013-03-24 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_end_processing" # save_ # save__pdbx_database_status.date_begin_release_preparation _item_description.description " The date on which release processing began." # _item.name "_pdbx_database_status.date_begin_release_preparation" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2013-03-24 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_begin_release_preparation" # save_ # save__pdbx_database_status.date_author_release_request _item_description.description " The date on which the author requests entry release." # _item.name "_pdbx_database_status.date_author_release_request" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2013-03-24 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_author_release_request" # save_ # save__pdbx_database_status.recvd_coordinates _item_description.description ; This code indicates whether the coordinates for an entry have been received. ; # _item.name "_pdbx_database_status.recvd_coordinates" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.recvd_coordinates" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_coordinates" # save_ # save__pdbx_database_status.date_coordinates _item_description.description " The date the coordinates are received." # _item.name "_pdbx_database_status.date_coordinates" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-21 # _item_aliases.alias_name "_ndb_database_status.date_coordinates" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_coordinates" # save_ # save__pdbx_database_status.recvd_struct_fact _item_description.description ; This code indicates whether the structure factors for an entry have been received. ; # _item.name "_pdbx_database_status.recvd_struct_fact" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.recvd_struct_fact" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_struct_fact" # save_ # save__pdbx_database_status.date_struct_fact _item_description.description " The date the structure factors are received." # _item.name "_pdbx_database_status.date_struct_fact" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-28 # _item_aliases.alias_name "_ndb_database_status.date_struct_fact" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_struct_fact" # save_ # save__pdbx_database_status.recvd_nmr_constraints _item_description.description ; This code indicates whether the NMR contraint data for an entry have been received. ; # _item.name "_pdbx_database_status.recvd_nmr_constraints" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.recvd_nmr_constraints" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_nmr_constraints" # save_ # save__pdbx_database_status.date_nmr_constraints _item_description.description " The date the structure factors are received." # _item.name "_pdbx_database_status.date_nmr_constraints" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-28 # _item_aliases.alias_name "_ndb_database_status.date_nmr_constraints" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_nmr_constraints" # save_ # save__pdbx_database_status.recvd_internal_approval _item_description.description ; This code indicates whether the internal approval for an entry have been received. ; # _item.name "_pdbx_database_status.recvd_internal_approval" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.recvd_internal_approval" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_internal_approval" # save_ # save__pdbx_database_status.recvd_manuscript _item_description.description ; This code indicates whether the manuscript for an entry has been received. ; # _item.name "_pdbx_database_status.recvd_manuscript" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.recvd_manuscript" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_manuscript" # save_ # save__pdbx_database_status.date_manuscript _item_description.description " The date the manuscript is received." # _item.name "_pdbx_database_status.date_manuscript" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-28 # _item_aliases.alias_name "_ndb_database_status.date_manuscript" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_manuscript" # save_ # save__pdbx_database_status.name_depositor _item_description.description ; The last name of the depositor to be used in correspondance. ; # _item.name "_pdbx_database_status.name_depositor" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code text # _item_examples.case Smith # _item_aliases.alias_name "_ndb_database_status.name_depositor" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.name_depositor" # save_ # save__pdbx_database_status.recvd_author_approval _item_description.description ; This code indicates whether the author's approval for an entry has been received. ; # _item.name "_pdbx_database_status.recvd_author_approval" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # _pdbx_item_description.name "_pdbx_database_status.recvd_author_approval" _pdbx_item_description.description "This indicates whether the entry has received the author's approval. Value can be 'Y' or 'N'." # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_database_status.recvd_author_approval" N . "_pdbx_database_status.recvd_author_approval" Y . # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.recvd_author_approval" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_author_approval" # save_ # save__pdbx_database_status.author_approval_type _item_description.description ; This code indicates whether the author's approval for an entry was received explicitly or implicitly. The latter is automatically implied by failure to respond to the validation summary within the prescribed period. ; # _item.name "_pdbx_database_status.author_approval_type" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value implicit explicit # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_database_status.author_approval_type" explicit . "_pdbx_database_status.author_approval_type" implicit . # _item_examples.case ; implicit = automatic approval by failure to acknowledge explicit = approval via depositor acknowledgement ; # _item_aliases.alias_name "_ndb_database_status.author_approval_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.author_approval_type" # save_ # save__pdbx_database_status.date_author_approval _item_description.description " The date the author's approval is received." # _item.name "_pdbx_database_status.date_author_approval" _item.category_id pdbx_database_status _item.mandatory_code no # _pdbx_item_description.name "_pdbx_database_status.date_author_approval" _pdbx_item_description.description "The date (YYYY-MM-DD) on which author approval for the entry was given." # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-20 # _item_aliases.alias_name "_ndb_database_status.date_author_approval" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_author_approval" # save_ # save__pdbx_database_status.recvd_initial_deposition_date _item_description.description ; The date of initial deposition. (The first message for deposition has been received.) ; # _item.name "_pdbx_database_status.recvd_initial_deposition_date" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 1983-02-21 # _item_aliases.alias_name "_ndb_database_status.recvd_initial_deposition_date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_database_PDB_rev.date_original" _item_related.function_code replaces # save_ # save__pdbx_database_status.date_submitted _item_description.description ; The date of complete deposition. This corresponds to the date at which the PDB identifier is assigned. ; # _item.name "_pdbx_database_status.date_submitted" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-20 # _item_aliases.alias_name "_ndb_database_status.date_submitted" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_submitted" # save_ # save__pdbx_database_status.rcsb_annotator _item_description.description " The initials of the annotator processing this entry." # _item.name "_pdbx_database_status.rcsb_annotator" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case BS SJ KB # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.rcsb_annotator" # save_ # save__pdbx_database_status.date_of_sf_release _item_description.description ; The date of PDB/RCSB release. This corresponds to the date at which the entry is placed into the public archive. ; # _item.name "_pdbx_database_status.date_of_sf_release" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 1999-02-28 # _item_aliases.alias_name "_ndb_database_status.date_of_sf_release" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_of_sf_release" # save_ # save__pdbx_database_status.date_of_mr_release _item_description.description ; The date of PDB/RCSB release. This corresponds to the date at which the entry is placed into the public archive. ; # _item.name "_pdbx_database_status.date_of_mr_release" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 1999-02-28 # _item_aliases.alias_name "_ndb_database_status.date_of_mr_release" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_of_mr_release" # save_ # save__pdbx_database_status.date_of_PDB_release _item_description.description ; PDB release date. This is the date that appears in the PDB REVDAT record. ; # _item.name "_pdbx_database_status.date_of_PDB_release" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-28 # _item_aliases.alias_name "_ndb_database_status.date_of_PDB_release" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_of_PDB_release" # save_ # save__pdbx_database_status.date_hold_coordinates _item_description.description ; At an author's request, a coordinate entry may be held after processing for some period of time. ; # _item.name "_pdbx_database_status.date_hold_coordinates" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-28 # _item_aliases.alias_name "_ndb_database_status.date_hold_coordinates" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_hold_coordinates" # save_ # save__pdbx_database_status.date_hold_struct_fact _item_description.description ; At an author's request, the structure factors may be held after processing for some period of time. ; # _item.name "_pdbx_database_status.date_hold_struct_fact" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-28 # _item_aliases.alias_name "_ndb_database_status.date_hold_struct_fact" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_hold_struct_fact" # save_ # save__pdbx_database_status.date_hold_nmr_constraints _item_description.description ; At an author's request, the NMR constraint data may be held after processing for some period of time. ; # _item.name "_pdbx_database_status.date_hold_nmr_constraints" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-28 # _item_aliases.alias_name "_ndb_database_status.date_hold_nmr_constraints" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_hold_nmr_constraints" # save_ # save__pdbx_database_status.hold_for_publication _item_description.description ; At an author's request, an entry is to be held until publication. ; # _item.name "_pdbx_database_status.hold_for_publication" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.hold_for_publication" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.hold_for_publication" # save_ # save__pdbx_database_status.SG_entry _item_description.description ; This code indicates whether the entry belongs to Structural Genomics Project. ; # _item.name "_pdbx_database_status.SG_entry" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.SG_entry" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.pdb_date_of_author_approval _item_description.description ; This is the date when PDB received the author's approval for an entry which has been processed by NDB. (This is a place holder for entries processed before Jan. 1, 1996.) ; # _item.name "_pdbx_database_status.pdb_date_of_author_approval" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1983-02-27 # _item_aliases.alias_name "_ndb_database_status.pdb_date_of_author_approval" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.pdb_date_of_author_approval" # save_ # save__pdbx_database_status.deposit_site _item_description.description ; The site where the file was deposited. ; # _item.name "_pdbx_database_status.deposit_site" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case NDB RCSB PDBE PDBJ BMRB BNL PDBC # loop_ _item_enumeration.value NDB RCSB PDBE PDBJ BMRB BNL PDBC # _item_aliases.alias_name "_ndb_database_status.deposit_site" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.process_site _item_description.description ; The site where the file was deposited. ; # _item.name "_pdbx_database_status.process_site" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case NDB RCSB PDBE PDBJ BNL PDBC # loop_ _item_enumeration.value NDB RCSB PDBE PDBJ BNL PDBC # _item_aliases.alias_name "_ndb_database_status.process_site" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.dep_release_code_chemical_shifts _item_description.description ; The deposited chemical shift data for this deposition will be released according the value of this item. ; # _item.name "_pdbx_database_status.dep_release_code_chemical_shifts" _item.category_id pdbx_database_status _item.mandatory_code no # _pdbx_item_description.name "_pdbx_database_status.dep_release_code_chemical_shifts" _pdbx_item_description.description "Choose the manner in which you would like the experimental data for this deposition to be released to the public. The release status does not have to be the same for experimental and coordinate data. For example, the coordinate file can be released immediately and the experimental data file put on hold. You may choose to delay release of your experimental data for up to one year from the date of deposition. However, the assigned release status should follow the policy set by the journal that publishes the entry's corresponding primary citation. If the journal's policy is that the atomic coordinates and experimental data should be available when the associated article is published, both data files will be released regardless of assigned release status." # _item_type.code line # _item_default.value "RELEASE NOW" # _item_examples.case ; RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year ; # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_chemical_shifts" # save_ # save__pdbx_database_status.recvd_chemical_shifts _item_description.description ; This code indicates whether the chemical shift data for an entry have been received. ; # _item.name "_pdbx_database_status.recvd_chemical_shifts" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_chemical_shifts" # save_ # save__pdbx_database_status.date_chemical_shifts _item_description.description " The date the chemical shift data are received." # _item.name "_pdbx_database_status.date_chemical_shifts" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2010-02-28 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_chemical_shifts" # save_ # save__pdbx_database_status.date_hold_chemical_shifts _item_description.description ; At an author's request, the chemical shift data may be held after processing for some period of time. ; # _item.name "_pdbx_database_status.date_hold_chemical_shifts" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2010-02-28 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_hold_chemical_shifts" # save_ # save__pdbx_database_status.status_code_cs _item_description.description " Code for status of chemical shift data file." # _item.name "_pdbx_database_status.status_code_cs" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PROC "Processing in progress" WAIT "Processing started, waiting for author input to continue processing" AUTH "Processed, waiting for author review and approval" POLC "Waiting for a policy decision" REPL "Author sent new coordinates" AUCO "Author corrections pending review" REL Released HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" OBS "Entry has been obsoleted and replaced by another entry" RMVD "Entry has been removed" WDRN "Entry has been withdrawn" # _item_examples.case ; PROC = Processing in progress WAIT = Awaiting author approval REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor ; # _item_aliases.alias_name "_ndb_database_status.status_code_cs" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.date_of_cs_release _item_description.description ; The date of PDB release. This corresponds to the date at which the chemical shift data is placed into the public archive. ; # _item.name "_pdbx_database_status.date_of_cs_release" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 2010-09-28 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_of_cs_release" # save_ # save__pdbx_database_status.date_nmr_data _item_description.description " The date the unified NMR data are received." # _item.name "_pdbx_database_status.date_nmr_data" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2016-02-29 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_nmr_data" # save_ # save__pdbx_database_status.date_hold_nmr_data _item_description.description ; At an author's request, the unified NMR data may be held after processing for some period of time. ; # _item.name "_pdbx_database_status.date_hold_nmr_data" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2010-02-28 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_hold_nmr_data" # save_ # save__pdbx_database_status.date_of_nmr_data_release _item_description.description ; The date of PDB release. This corresponds to the date at which the unified NMR data are placed into the public archive. ; # _item.name "_pdbx_database_status.date_of_nmr_data_release" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 2010-09-28 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_of_nmr_data_release" # save_ # save__pdbx_database_status.dep_release_code_nmr_data _item_description.description ; The deposited unified NMR data for this deposition will be released according the value of this item. ; # _item.name "_pdbx_database_status.dep_release_code_nmr_data" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code line # _item_default.value "RELEASE NOW" # loop_ _item_enumeration.value _item_enumeration.detail "RELEASE NOW" "Release immediately" "HOLD FOR PUBLICATION" "Hold until primary citation is published" "HOLD FOR 6 MONTHS" "Hold for 6 months" "HOLD FOR 1 YEAR" "Hold for 1 year" # _item_examples.case ; RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year ; # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.dep_release_code_nmr_data" # save_ # save__pdbx_database_status.recvd_nmr_data _item_description.description ; This code indicates whether the unified NMR data for an entry have been received. ; # _item.name "_pdbx_database_status.recvd_nmr_data" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.recvd_nmr_data" # save_ # save__pdbx_database_status.status_code_nmr_data _item_description.description " Code for status of unified NMR data file." # _item.name "_pdbx_database_status.status_code_nmr_data" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PROC "Processing in progress" WAIT "Processing started, waiting for author input to continue processing" AUTH "Processed, waiting for author review and approval" AUCO "Author corrections pending review" POLC "Waiting for a policy decision" REPL "Author sent new coordinates" REL Released HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" OBS "Entry has been obsoleted and replaced by another entry" RMVD "Entry has been removed" WDRN "Entry has been withdrawn" # _item_examples.case ; PROC = Processing in progress WAIT = Awaiting author approval REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor ; # save_ # save__pdbx_database_status.methods_development_category _item_description.description ; The methods development category in which this entry has been placed. ; # _item.name "_pdbx_database_status.methods_development_category" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case CASP CASD-NMR # _pdbx_item_description.name "_pdbx_database_status.methods_development_category" _pdbx_item_description.description "For more information about CASP, depositors should consult http://predictioncenter.org. For more information about CASD-NMR, depositors should consult http://www.wenmr.eu/wenmr/casd-nmr. For more information about Foldit, depositors should consult http://fold.it/portal/" # loop_ _item_enumeration.value CAPRI CASP CASD-NMR FoldIt "GPCR Dock" D3R RNA-Puzzles # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_database_status.methods_development_category" CASD-NMR "HOLD FOR 8 WEEKS" "_pdbx_database_status.methods_development_category" CAPRI . "_pdbx_database_status.methods_development_category" CASP "HOLD FOR 8 WEEKS" "_pdbx_database_status.methods_development_category" FoldIt . "_pdbx_database_status.methods_development_category" "GPCR Dock" . "_pdbx_database_status.methods_development_category" D3R . "_pdbx_database_status.methods_development_category" RNA-Puzzles "HOLD FOR 8 WEEKS" # _item_aliases.alias_name "_ndb_database_status.methods_development_category" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_status.pdb_format_compatible _item_description.description ; A flag indicating that the entry is compatible with the PDB format. A value of 'N' indicates that the no PDB format data file is corresponding to this entry is available in the PDB archive. ; # _item.name "_pdbx_database_status.pdb_format_compatible" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # _item_default.value Y # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # save_ # save__pdbx_database_status.post_rel_status _item_description.description " For author initiated replacement, the current status of the replacement entry" # _item.name "_pdbx_database_status.post_rel_status" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PROC "To be processed" WAIT "Processing started, waiting for author input to continue processing" HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" OBS "Entry has been obsoleted and replaced by another entry" WDRN "Deposition has been withdrawn" AUTH "Processed, waiting for author review and approval" REPL "Author sent new coordinates to be incorporated" AUCO "Author corrections pending review" # _item_examples.case ; PROC = To be processed HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication ; # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.post_rel_status" # save_ # save__pdbx_database_status.post_rel_recvd_coord _item_description.description " For author initiated replacement, indicates if new coordinates have been provided" # _item.name "_pdbx_database_status.post_rel_recvd_coord" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.post_rel_recvd_coord" # save_ # save__pdbx_database_status.post_rel_recvd_coord_date _item_description.description " For author initiated replacement, date new coordinates have been provided" # _item.name "_pdbx_database_status.post_rel_recvd_coord_date" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 2019-09-28 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.post_rel_recvd_coord_date" # save_ # save_pdbx_entity_name _category.description ; The PDBX_ENTITY_NAME records additional name information for each entity. ; _category.id pdbx_entity_name _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_name.entity_id" "_pdbx_entity_name.name" "_pdbx_entity_name.name_type" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_entity_name.entity_id _pdbx_entity_name.name _pdbx_entity_name.name_type 1 "PLASTOCYANIN" 'SWS-NAME' 1 "Electron transport" 'SWS-KEYWORD' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_name # save_ # save__pdbx_entity_name.entity_id _item_description.description " Pointer to _entity.id." # _item.name "_pdbx_entity_name.entity_id" _item.category_id pdbx_entity_name _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_entity_name.entity_id" _item_linked.parent_name "_entity.id" # save_ # save__pdbx_entity_name.name _item_description.description " Entity name." # _item.name "_pdbx_entity_name.name" _item.category_id pdbx_entity_name _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_entity_name.name_type _item_description.description " Entity name type." # _item.name "_pdbx_entity_name.name_type" _item.category_id pdbx_entity_name _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value RCSB_NAME RCSB_SYNONYM SWS-NAME SWS-SYNONYM SWS-KEYWORD GB-NAME GB-SYNONYM GB-KEYWORD # save_ # save_pdbx_prerelease_seq _category.description ; This category provides a placeholder for pre-release sequence information. After release this category should be discarded. ; _category.id pdbx_prerelease_seq _category.mandatory_code no # _category_key.name "_pdbx_prerelease_seq.entity_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.case ; loop_ _pdbx_prerelease_seq.entity_id _pdbx_prerelease_seq.seq_one_letter_code 1 'GKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD' 2 'HKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNN' ; # save_ # save__pdbx_prerelease_seq.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_prerelease_seq.entity_id" _item.category_id pdbx_prerelease_seq _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_prerelease_seq.entity_id" _item_linked.parent_name "_entity.id" # _item_aliases.alias_name "_rcsb_prerelease_seq.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_prerelease_seq.seq_one_letter_code _item_description.description ; Chemical sequence expressed as string of one-letter amino acid codes. A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil ; # _item.name "_pdbx_prerelease_seq.seq_one_letter_code" _item.category_id pdbx_prerelease_seq _item.mandatory_code no # _item_type.code text # _item_examples.case ; MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD ; # _item_aliases.alias_name "_rcsb_prerelease_seq.seq_one_letter_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_poly_seq_scheme _category.description ; The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature mapping for polymer entities. ; _category.id pdbx_poly_seq_scheme _category.mandatory_code no # loop_ _category_key.name "_pdbx_poly_seq_scheme.asym_id" "_pdbx_poly_seq_scheme.entity_id" "_pdbx_poly_seq_scheme.seq_id" "_pdbx_poly_seq_scheme.mon_id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - based on NDB entry DDFB25 ; _category_examples.case ; loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code A 1 1 DC 1 1 1 DC DC A . A 1 2 DG 2 2 2 DG DG A . A 1 3 DT 3 3 3 DT DT A . A 1 4 DA 4 4 4 DA DA A . A 1 5 DC 5 5 5 DC DC A . A 1 6 DG 6 6 6 DG DG A . ; # save_ # save__pdbx_poly_seq_scheme.asym_id _item_description.description " Pointer to _atom_site.label_asym_id." # _item.name "_pdbx_poly_seq_scheme.asym_id" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_poly_seq_scheme.asym_id" _item_linked.parent_name "_struct_asym.id" # loop_ _item_examples.case 1 A 2B3 # _item_aliases.alias_name "_ndb_poly_seq_scheme.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.entity_id _item_description.description " Pointer to _entity.id." # _item.name "_pdbx_poly_seq_scheme.entity_id" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_poly_seq_scheme.entity_id" _item_linked.parent_name "_entity_poly_seq.entity_id" # _item_aliases.alias_name "_ndb_poly_seq_scheme.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.seq_id _item_description.description " Pointer to _entity_poly_seq.num" # _item.name "_pdbx_poly_seq_scheme.seq_id" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_poly_seq_scheme.seq_id" _item_linked.parent_name "_entity_poly_seq.num" # _item_aliases.alias_name "_ndb_poly_seq_scheme.seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.hetero _item_description.description " Pointer to _entity_poly_seq.hetero" # _item.name "_pdbx_poly_seq_scheme.hetero" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code no # _item_default.value no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail no "sequence is not heterogeneous at this monomer" n 'abbreviation for "no"' yes "sequence is heterogeneous at this monomer" y 'abbreviation for "yes"' # _item_aliases.alias_name "_ndb_poly_seq_scheme.hetero" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.mon_id _item_description.description " Pointer to _entity_poly_seq.mon_id." # _item.name "_pdbx_poly_seq_scheme.mon_id" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_poly_seq_scheme.mon_id" _item_linked.parent_name "_entity_poly_seq.mon_id" # _item_aliases.alias_name "_ndb_poly_seq_scheme.mon_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.pdb_strand_id _item_description.description " PDB strand/chain id." # _item.name "_pdbx_poly_seq_scheme.pdb_strand_id" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.ndb_seq_num _item_description.description " NDB residue number." # _item.name "_pdbx_poly_seq_scheme.ndb_seq_num" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_poly_seq_scheme.ndb_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.pdb_seq_num _item_description.description " PDB residue number." # _item.name "_pdbx_poly_seq_scheme.pdb_seq_num" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.auth_seq_num _item_description.description ; Author provided residue number. This value may differ from the PDB residue number and may not correspond to residue numbering within the coordinate records. ; # _item.name "_pdbx_poly_seq_scheme.auth_seq_num" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_poly_seq_scheme.auth_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.pdb_mon_id _item_description.description " PDB residue identifier." # _item.name "_pdbx_poly_seq_scheme.pdb_mon_id" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_mon_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.auth_mon_id _item_description.description ; Author provided residue identifier. This value may differ from the PDB residue identifier and may not correspond to residue identifier within the coordinate records. ; # _item.name "_pdbx_poly_seq_scheme.auth_mon_id" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_poly_seq_scheme.auth_mon_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_poly_seq_scheme.pdb_ins_code _item_description.description " PDB insertion code." # _item.name "_pdbx_poly_seq_scheme.pdb_ins_code" _item.category_id pdbx_poly_seq_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_poly_seq_scheme.pdb_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nonpoly_scheme _category.description ; The PDBX_NONPOLY_SCHEME category provides residue level nomenclature mapping for non-polymer entities. ; _category.id pdbx_nonpoly_scheme _category.mandatory_code no # loop_ _category_key.name "_pdbx_nonpoly_scheme.asym_id" "_pdbx_nonpoly_scheme.ndb_seq_num" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code C 3 HOH 100 100 100 HOH HOH C . ; # save_ # save__pdbx_nonpoly_scheme.asym_id _item_description.description " Pointer to _atom_site.label_asym_id." # _item.name "_pdbx_nonpoly_scheme.asym_id" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nonpoly_scheme.asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # loop_ _item_examples.case 1 A 2B3 # _item_aliases.alias_name "_ndb_nonpoly_scheme.asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.entity_id _item_description.description " Pointer to _atom_site.label_entity_id." # _item.name "_pdbx_nonpoly_scheme.entity_id" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_nonpoly_scheme.entity_id" _item_linked.parent_name "_atom_site.label_entity_id" # _item_aliases.alias_name "_ndb_nonpoly_scheme.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.mon_id _item_description.description " Pointer to _atom_site.label_comp_id." # _item.name "_pdbx_nonpoly_scheme.mon_id" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_nonpoly_scheme.mon_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_ndb_nonpoly_scheme.mon_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.pdb_strand_id _item_description.description " PDB strand/chain id." # _item.name "_pdbx_nonpoly_scheme.pdb_strand_id" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.ndb_seq_num _item_description.description " NDB/RCSB residue number." # _item.name "_pdbx_nonpoly_scheme.ndb_seq_num" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_nonpoly_scheme.ndb_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.pdb_seq_num _item_description.description " PDB residue number." # _item.name "_pdbx_nonpoly_scheme.pdb_seq_num" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.auth_seq_num _item_description.description ; Author provided residue numbering. This value may differ from the PDB residue number and may not correspond to residue numbering within the coordinate records. ; # _item.name "_pdbx_nonpoly_scheme.auth_seq_num" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_nonpoly_scheme.auth_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.pdb_mon_id _item_description.description " PDB residue identifier." # _item.name "_pdbx_nonpoly_scheme.pdb_mon_id" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_mon_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.auth_mon_id _item_description.description ; Author provided residue identifier. This value may differ from the PDB residue identifier and may not correspond to residue identification within the coordinate records. ; # _item.name "_pdbx_nonpoly_scheme.auth_mon_id" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_nonpoly_scheme.auth_mon_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nonpoly_scheme.pdb_ins_code _item_description.description " PDB insertion code." # _item.name "_pdbx_nonpoly_scheme.pdb_ins_code" _item.category_id pdbx_nonpoly_scheme _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_nonpoly_scheme.pdb_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_refine _category.description ; Data items in the PDBX_REFINE category record details about additional structure refinement parameters which are needed to complete legacy REMARK 3 refinement templates in PDB format files. ; _category.id pdbx_refine _category.mandatory_code no # loop_ _category_key.name "_pdbx_refine.entry_id" "_pdbx_refine.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group pdbx_group # _category_examples.detail ; Example 1 - PDB placeholders for refinement program SHELX ; _category_examples.case ; _pdbx_refine.entry_id ABC001 _pdbx_refine.pdbx_refine_id 'x-ray' _pdbx_refine.R_factor_all_4sig_cutoff 0.174 _pdbx_refine.R_factor_obs_4sig_cutoff 0.169 _pdbx_refine.number_reflns_obs_4sig_cutoff 1263 _pdbx_refine.free_R_factor_4sig_cutoff 0.216 _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff 164 _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff 1.29 ; # save_ # save__pdbx_refine.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_pdbx_refine.entry_id" _item.category_id pdbx_refine _item.mandatory_code yes # _item_linked.child_name "_pdbx_refine.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_ndb_refine.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _pdbx_refine.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_pdbx_refine.pdbx_refine_id" _item.category_id pdbx_refine _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_refine.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # _item_aliases.alias_name "_ndb_refine.pdbx_refine_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.R_factor_all_no_cutoff _item_description.description ; R-value (all reflections, no cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.R_factor_all_no_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.R_factor_all_no_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.R_factor_obs_no_cutoff _item_description.description ; R-value (working set reflections, no cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.R_factor_obs_no_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.R_factor_obs_no_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.free_R_factor_4sig_cutoff _item_description.description ; R free value (4 sigma cutoff). Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.free_R_factor_4sig_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_examples.case 0.216 # _item_aliases.alias_name "_ndb_refine.free_R_factor_4sig_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.free_R_factor_no_cutoff _item_description.description ; Free R-value (no cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.free_R_factor_no_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.free_R_factor_no_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.free_R_error_no_cutoff _item_description.description " Free R-value error(no cutoff)" # _item.name "_pdbx_refine.free_R_error_no_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.free_R_error_no_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.free_R_val_test_set_size_perc_no_cutoff _item_description.description ; Free R-value test set size (in percent, no cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_size_perc_no_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.free_R_val_test_set_ct_no_cutoff _item_description.description ; Free R-value test set count (no cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.free_R_val_test_set_ct_no_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_ct_no_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.number_reflns_obs_no_cutoff _item_description.description ; Total number of reflections (no cutoff). Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.number_reflns_obs_no_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.number_reflns_obs_no_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.R_factor_all_4sig_cutoff _item_description.description ; R-value (all reflections, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.R_factor_all_4sig_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_examples.case 0.174 # _item_aliases.alias_name "_ndb_refine.R_factor_all_4sig_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.R_factor_obs_4sig_cutoff _item_description.description ; R-value (working set, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.R_factor_obs_4sig_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_examples.case 0.169 # _item_aliases.alias_name "_ndb_refine.R_factor_obs_4sig_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.free_R_val_4sig_cutoff _item_description.description ; Free R-value (4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.free_R_val_4sig_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.free_R_val_4sig_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff _item_description.description ; Free R-value test set size (in percent, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_examples.case 1.29 # _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_size_perc_4sig_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.free_R_val_test_set_ct_4sig_cutoff _item_description.description ; Free R-value test set count (4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_examples.case 164 # _item_aliases.alias_name "_ndb_refine.free_R_val_test_set_ct_4sig_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine.number_reflns_obs_4sig_cutoff _item_description.description ; Total number of reflections (4 sigma cutoff). Placeholder for PDB mapping of SHELXL refinement data. ; # _item.name "_pdbx_refine.number_reflns_obs_4sig_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_examples.case 1263 # _item_aliases.alias_name "_ndb_refine.number_reflns_obs_4sig_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_struct_sheet_hbond _category.description ; Data items in the PDBX_STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta sheet. This category is provided for cases where only a single hydrogen bond is used to register the two residue ranges. Category STRUCT_SHEET_HBOND should be used when the initial and terminal hydrogen bonds for strand pair are known. ; _category.id pdbx_struct_sheet_hbond _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_sheet_hbond.sheet_id" "_pdbx_struct_sheet_hbond.range_id_1" "_pdbx_struct_sheet_hbond.range_id_2" # loop_ _category_group.id inclusive_group struct_group pdbx_group # save_ # save__pdbx_struct_sheet_hbond.range_id_1 _item_description.description ; This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_id_1" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_id_1" _item_linked.parent_name "_struct_sheet_range.id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_id_2 _item_description.description ; This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_id_2" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_id_2" _item_linked.parent_name "_struct_sheet_range.id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.sheet_id _item_description.description ; This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category. ; # _item.name "_pdbx_struct_sheet_hbond.sheet_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.sheet_id" _item_linked.parent_name "_struct_sheet.id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.sheet_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_label_atom_id _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_label_atom_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_label_seq_id _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_label_seq_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_label_comp_id _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_label_comp_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_label_asym_id _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_label_asym_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_auth_atom_id _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_auth_atom_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_auth_seq_id _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_auth_seq_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_auth_comp_id _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_auth_comp_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_auth_asym_id _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_auth_asym_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_1_PDB_ins_code _item_description.description ; A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_1_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_1_PDB_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_label_atom_id _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_label_atom_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_label_seq_id _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_label_seq_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_label_comp_id _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_label_comp_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_label_asym_id _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_label_asym_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_auth_atom_id _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_auth_atom_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_auth_seq_id _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_auth_seq_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_auth_comp_id _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_auth_comp_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_auth_asym_id _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_auth_asym_id" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_struct_sheet_hbond.range_2_PDB_ins_code _item_description.description ; A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code" _item.category_id pdbx_struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_sheet_hbond.range_2_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_struct_sheet_hbond.range_2_PDB_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_xplor_file _category.description ; Parameter and topology files used in X-PLOR/CNS refinement. ; _category.id pdbx_xplor_file _category.mandatory_code no # loop_ _category_key.name "_pdbx_xplor_file.serial_no" "_pdbx_xplor_file.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group pdbx_group # _category_examples.case ; _pdbx_xplor_file.serial_no 1 _pdbx_xplor_file.pdbx_refine_id 'x-ray' _pdbx_xplor_file.param_file parm_hol.dat _pdbx_xplor_file.topol_file topol_hol.dat ; # save_ # save__pdbx_xplor_file.serial_no _item_description.description " Serial number." # _item.name "_pdbx_xplor_file.serial_no" _item.category_id pdbx_xplor_file _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_xplor_file.serial_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_xplor_file.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _pdbx_xplor_file.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_pdbx_xplor_file.pdbx_refine_id" _item.category_id pdbx_xplor_file _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_xplor_file.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # _item_aliases.alias_name "_ndb_xplor_file.pdbx_refine_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_xplor_file.param_file _item_description.description " Parameter file name in X-PLOR/CNS refinement." # _item.name "_pdbx_xplor_file.param_file" _item.category_id pdbx_xplor_file _item.mandatory_code no # _item_type.code line # _item_examples.case PARAM_NDBX_HIGH.DNA # _pdbx_item_description.name "_pdbx_xplor_file.param_file" _pdbx_item_description.description "Parameter file name in X-PLOR/CNS refinement" # _item_aliases.alias_name "_ndb_xplor_file.param_file" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_xplor_file.topol_file _item_description.description " Topology file name in X-PLOR/CNS refinement." # _item.name "_pdbx_xplor_file.topol_file" _item.category_id pdbx_xplor_file _item.mandatory_code no # _item_type.code line # _item_examples.case TOP_NDBX.DNA # _item_aliases.alias_name "_ndb_xplor_file.topol_file" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_description.name "_pdbx_xplor_file.topol_file" _pdbx_item_description.description "Topology file name in X-PLOR/CNS refinement" # save_ # save_pdbx_refine_aux_file _category.description ; Auxilary parameter and topology files used in refinement. ; _category.id pdbx_refine_aux_file _category.mandatory_code no # loop_ _category_key.name "_pdbx_refine_aux_file.serial_no" "_pdbx_refine_aux_file.pdbx_refine_id" # loop_ _category_group.id inclusive_group refine_group pdbx_group # _category_examples.case ; _pdbx_refine_aux_file.serial_no 1 _pdbx_refine_aux_file.pdbx_refine_id 'x-ray' _pdbx_refine_aux_file.file_name parm_hol.dat _pdbx_refine_aux_file.file_type PARAMETER ; # save_ # save__pdbx_refine_aux_file.serial_no _item_description.description " Serial number." # _item.name "_pdbx_refine_aux_file.serial_no" _item.category_id pdbx_refine_aux_file _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_refine_aux_file.serial_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine_aux_file.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _pdbx_refine_aux_file.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_pdbx_refine_aux_file.pdbx_refine_id" _item.category_id pdbx_refine_aux_file _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_refine_aux_file.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # _item_aliases.alias_name "_rcsb_refine_aux_file.pdbx_refine_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine_aux_file.file_name _item_description.description " Auxilary file name." # _item.name "_pdbx_refine_aux_file.file_name" _item.category_id pdbx_refine_aux_file _item.mandatory_code no # _item_type.code line # _item_examples.case PARAM_NDBX_HIGH.DNA # _item_aliases.alias_name "_rcsb_refine_aux_file.file_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine_aux_file.file_type _item_description.description " Auxilary file type." # _item.name "_pdbx_refine_aux_file.file_type" _item.category_id pdbx_refine_aux_file _item.mandatory_code no # _item_type.code line # _item_examples.case PARAMETER # loop_ _item_enumeration.value PARAMETER TOPOLOGY # _item_aliases.alias_name "_rcsb_refine_aux_file.file_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_database_related _category.description ; Data items in PDBX_DATABASE_RELATED contain references to entries that are related to the this entry. ; _category.id pdbx_database_related _category.mandatory_code no # loop_ _category_key.name "_pdbx_database_related.db_name" "_pdbx_database_related.db_id" "_pdbx_database_related.content_type" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.case ; _pdbx_database_related.db_name PDB _pdbx_database_related.db_id 1ABC _pdbx_database_related.content_type 'native structure' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id pdbx_database_related # save_ # save__pdbx_database_related.db_name _item_description.description " The name of the database containing the related entry." # _item.name "_pdbx_database_related.db_name" _item.category_id pdbx_database_related _item.mandatory_code yes # _item_type.code code # _item_examples.case ; PDB - Protein Databank NDB - Nucleic Acid Database BMRB - BioMagResBank EMDB - Electron Microscopy Database BMCD - Biological Macromolecule Crystallization Database TargetTrack - Target Registration and Protocol Database SASBDB - Small Angle Scattering Biological Data Bank ; # _pdbx_item.name "_pdbx_database_related.db_name" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_pdbx_database_related.db_name" _pdbx_item_description.description "The name of the database containing the related entry" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_database_related.db_name" BMRB "associated NMR restraints,unspecified" "_pdbx_database_related.db_name" EMDB "associated EM volume,other EM volume,focused EM volume,consensus EM volume,focused EM volume,consensus EM volume" "_pdbx_database_related.db_name" PDB "re-refinement,unspecified,derivative structure,complete structure,split,ensemble,minimized average structure,native structure,representative structure,split" "_pdbx_database_related.db_name" PDB-Dev unspecified "_pdbx_database_related.db_name" TargetDB unspecified "_pdbx_database_related.db_name" TargetTrack unspecified "_pdbx_database_related.db_name" SASBDB "associated SAS data" # _item_aliases.alias_name "_rcsb_database_related.db_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_related.details _item_description.description " A description of the related entry." # _item.name "_pdbx_database_related.details" _item.category_id pdbx_database_related _item.mandatory_code no # _pdbx_item.name "_pdbx_database_related.details" _pdbx_item.mandatory_code no # _item_type.code text # _item_examples.case ; 1ABC contains the same protein complexed with Netropsin. ; # _item_aliases.alias_name "_rcsb_database_related.details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_related.db_id _item_description.description " The identifying code in the related database." # _item.name "_pdbx_database_related.db_id" _item.category_id pdbx_database_related _item.mandatory_code yes # _item_type.code pdbx_related_db_id # loop_ _item_examples.case 1ABC BDL001 # _pdbx_item.name "_pdbx_database_related.db_id" _pdbx_item.mandatory_code no # _pdbx_item_type.name "_pdbx_database_related.db_id" _pdbx_item_type.code pdnx_related_db_code # _pdbx_item_description.name "_pdbx_database_related.db_id" _pdbx_item_description.description "The identifying code in the related database" # _item_aliases.alias_name "_rcsb_database_related.db_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_database_related.content_type _item_description.description " The identifying content type of the related entry." # _item.name "_pdbx_database_related.content_type" _item.category_id pdbx_database_related _item.mandatory_code yes # _pdbx_item.name "_pdbx_database_related.content_type" _pdbx_item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "minimized average structure" "representative structure" ensemble "derivative structure" "native structure" "associated EM volume" "other EM volume" "associated NMR restraints" "associated structure factors" "associated SAS data" "protein target sequence and/or protocol data" split re-refinement "complete structure" unspecified other # loop_ _item_enumeration.value "minimized average structure" "representative structure" ensemble "derivative structure" "native structure" "associated EM volume" "other EM volume" "focused EM volume" "consensus EM volume" "associated NMR restraints" "associated structure factors" "associated SAS data" "protein target sequence and/or protocol data" split re-refinement "complete structure" unspecified other # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_database_related.content_type" unspecified . "_pdbx_database_related.content_type" re-refinement . "_pdbx_database_related.content_type" "associated EM volume" . "_pdbx_database_related.content_type" "associated SAS data" . "_pdbx_database_related.content_type" "other EM volume" . "_pdbx_database_related.content_type" "focused EM volume" . "_pdbx_database_related.content_type" "consensus EM volume" . "_pdbx_database_related.content_type" other . "_pdbx_database_related.content_type" split . "_pdbx_database_related.content_type" "complete structure" . # _item_aliases.alias_name "_rcsb_database_related.content_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_entity_assembly _category.description ; The PDBX_ENTITY_ASSEMBLY category provides a chemical description of the biological assembly studied in terms of its constituent entities. ; _category.id pdbx_entity_assembly _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_assembly.id" "_pdbx_entity_assembly.entity_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail " A complex composed of one copy of entities 1 and 2." _category_examples.case ; loop_ _pdbx_entity_assembly.id _pdbx_entity_assembly.biol_id _pdbx_entity_assembly.entity_id _pdbx_entity_assembly.num_copies 1 1 1 1 1 1 2 1 ; # save_ # save__pdbx_entity_assembly.id _item_description.description " An identifier for the assembly." # _item.name "_pdbx_entity_assembly.id" _item.category_id pdbx_entity_assembly _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_entity_assembly.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_assembly.entity_id _item_description.description " An enity identifier. A reference to _entity.id." # _item.name "_pdbx_entity_assembly.entity_id" _item.category_id pdbx_entity_assembly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_entity_assembly.entity_id" _item_linked.parent_name "_entity.id" # _item_aliases.alias_name "_rcsb_entity_assembly.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_assembly.biol_id _item_description.description " An identifier for the assembly." # _item.name "_pdbx_entity_assembly.biol_id" _item.category_id pdbx_entity_assembly _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_entity_assembly.biol_id" _item_linked.parent_name "_struct_biol.id" # _item_aliases.alias_name "_rcsb_entity_assembly.biol_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_assembly.num_copies _item_description.description " The number of copies of this entity in the assembly." # _item.name "_pdbx_entity_assembly.num_copies" _item.category_id pdbx_entity_assembly _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_entity_assembly.num_copies" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_src_syn.details _item_description.description ; A description of special aspects of the source for the synthetic entity. ; # _item.name "_pdbx_entity_src_syn.details" _item.category_id pdbx_entity_src_syn _item.mandatory_code no # _item_type.code text # _item_examples.case "This sequence occurs naturally in humans." # _item_aliases.alias_name "_rcsb_entity_src_syn.details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_src_syn.organism_scientific _item_description.description ; The scientific name of the organism from which the sequence of the synthetic entity was derived. ; # _item.name "_pdbx_entity_src_syn.organism_scientific" _item.category_id pdbx_entity_src_syn _item.mandatory_code no # _pdbx_item.name "_pdbx_entity_src_syn.organism_scientific" _pdbx_item.mandatory_code yes # _item_type.code text # _item_examples.case "Mus musculus" # _pdbx_item_examples.name "_pdbx_entity_src_syn.organism_scientific" _pdbx_item_examples.case "synthetic construct" _pdbx_item_examples.detail . # _item_aliases.alias_name "_rcsb_entity_src_syn.organism_scientific" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_src_syn.organism_common_name _item_description.description ; The common name of the organism from which the sequence of the synthetic entity was derived. ; # _item.name "_pdbx_entity_src_syn.organism_common_name" _item.category_id pdbx_entity_src_syn _item.mandatory_code no # _item_type.code text # _item_examples.case "house mouse" # _item_aliases.alias_name "_rcsb_entity_src_syn.organism_common_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_src_syn.strain _item_description.description ; The strain of the organism from which the sequence of the synthetic entity was derived. ; # _item.name "_pdbx_entity_src_syn.strain" _item.category_id pdbx_entity_src_syn _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_rcsb_entity_src_syn.strain" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_src_syn.ncbi_taxonomy_id _item_description.description ; NCBI Taxonomy identifier of the organism from which the sequence of the synthetic entity was derived. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. ; # _item.name "_pdbx_entity_src_syn.ncbi_taxonomy_id" _item.category_id pdbx_entity_src_syn _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_entity_src_syn.ncbi_taxonomy_id" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_entity_src_syn.ncbi_taxonomy_id" _pdbx_item_description.description "NCBI Taxonomy identifier of the organism from which the sequence of the synthetic entity was derived" # _item_aliases.alias_name "_rcsb_entity_src_syn.ncbi_taxonomy_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_src_syn.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_entity_src_syn.entity_id" _item.category_id pdbx_entity_src_syn _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_entity_src_syn.entity_id" _item_linked.parent_name "_entity.id" # loop_ _item_examples.case 1 2 3 4 # _item_aliases.alias_name "_rcsb_entity_src_syn.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site.pdbx_auth_alt_id _item_description.description " Author's alternate location identifier." # _item.name "_atom_site.pdbx_auth_alt_id" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_auth_alt_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site.pdbx_PDB_ins_code _item_description.description " PDB insertion code." # _item.name "_atom_site.pdbx_PDB_ins_code" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site.pdbx_PDB_model_num _item_description.description " PDB model number." # _item.name "_atom_site.pdbx_PDB_model_num" _item.category_id atom_site _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_atom_site.ndb_model" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_range.maximum . _item_range.minimum 0 # save_ # save__atom_site.pdbx_PDB_residue_no _item_description.description " PDB residue number." # _item.name "_atom_site.pdbx_PDB_residue_no" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_PDB_residue_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site.pdbx_PDB_residue_name _item_description.description " PDB residue name." # _item.name "_atom_site.pdbx_PDB_residue_name" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_PDB_residue_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site.pdbx_PDB_strand_id _item_description.description " PDB strand id." # _item.name "_atom_site.pdbx_PDB_strand_id" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_PDB_strand_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site.pdbx_PDB_atom_name _item_description.description " PDB atom name." # _item.name "_atom_site.pdbx_PDB_atom_name" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_PDB_atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site.pdbx_auth_atom_name _item_description.description " Author's atom name." # _item.name "_atom_site.pdbx_auth_atom_name" _item.category_id atom_site _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_atom_site.ndb_auth_atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.pdbx_auth_atom_name" # save_ # save__atom_site_anisotrop.pdbx_auth_seq_id _item_description.description " Pointer to _atom_site.auth_seq_id" # _item.name "_atom_site_anisotrop.pdbx_auth_seq_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_auth_alt_id _item_description.description " Pointer to _atom_site.pdbx_auth_alt_id." # _item.name "_atom_site_anisotrop.pdbx_auth_alt_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_alt_id" _item_linked.parent_name "_atom_site.pdbx_auth_alt_id" # save_ # save__atom_site_anisotrop.pdbx_auth_asym_id _item_description.description " Pointer to _atom_site.auth_asym_id" # _item.name "_atom_site_anisotrop.pdbx_auth_asym_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_strand_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_auth_atom_id _item_description.description " Pointer to _atom_site.auth_atom_id" # _item.name "_atom_site_anisotrop.pdbx_auth_atom_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_auth_comp_id _item_description.description " Pointer to _atom_site.auth_comp_id" # _item.name "_atom_site_anisotrop.pdbx_auth_comp_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site_anisotrop.pdbx_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_label_seq_id _item_description.description " Pointer to _atom_site.label_seq_id" # _item.name "_atom_site_anisotrop.pdbx_label_seq_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_atom_site_anisotrop.pdbx_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_seq_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_label_alt_id _item_description.description " Pointer to _atom_site.label_alt_id." # _item.name "_atom_site_anisotrop.pdbx_label_alt_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site_anisotrop.pdbx_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_alt_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_label_asym_id _item_description.description " Pointer to _atom_site.label_asym_id" # _item.name "_atom_site_anisotrop.pdbx_label_asym_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site_anisotrop.pdbx_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_label_atom_id _item_description.description " Pointer to _atom_site.label_atom_id" # _item.name "_atom_site_anisotrop.pdbx_label_atom_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_atom_site_anisotrop.pdbx_label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_label_comp_id _item_description.description " Pointer to _atom_site.label_comp_id" # _item.name "_atom_site_anisotrop.pdbx_label_comp_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_atom_site_anisotrop.pdbx_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_PDB_ins_code _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code" # _item.name "_atom_site_anisotrop.pdbx_PDB_ins_code" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site_anisotrop.pdbx_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_atom_site_anisotrop.ndb_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__atom_site_anisotrop.pdbx_PDB_model_num _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num" # _item.name "_atom_site_anisotrop.pdbx_PDB_model_num" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_atom_site_anisotrop.pdbx_PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__cell.pdbx_unique_axis _item_description.description ; To further identify unique axis if necessary. E.g., P 21 with an unique C axis will have 'C' in this field. ; # _item.name "_cell.pdbx_unique_axis" _item.category_id cell _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_cell.ndb_unique_axis" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__chem_comp.pdbx_synonyms _item_description.description " Synonym list for the component." # _item.name "_chem_comp.pdbx_synonyms" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # _item_examples.case ATP # _item_aliases.alias_name "_chem_comp.ndb_synonyms" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__chem_comp.pdbx_modification_details _item_description.description ; For nonstandard components a text description of modification of the parent component. ; # _item.name "_chem_comp.pdbx_modification_details" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # _item_examples.case ATP # _item_aliases.alias_name "_chem_comp.rcsb_modification_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__chem_comp.pdbx_component_no _item_description.description " A serial number used by PDB in the FORMUL record." # _item.name "_chem_comp.pdbx_component_no" _item.category_id chem_comp _item.mandatory_code no # _item_type.code int # _item_examples.case 3 # _item_aliases.alias_name "_chem_comp.ndb_component_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__chem_comp.pdbx_type _item_description.description " A preliminary classification used by PDB." # _item.name "_chem_comp.pdbx_type" _item.category_id chem_comp _item.mandatory_code no # _item_type.code uline # save_ # save__chem_comp.pdbx_ambiguous_flag _item_description.description ; A preliminary classification used by PDB to indicate that the chemistry of this component while described as clearly as possible is still ambiguous. Software tools may not be able to process this component definition. ; # _item.name "_chem_comp.pdbx_ambiguous_flag" _item.category_id chem_comp _item.mandatory_code no # _item_type.code code # save_ # save__chem_comp.pdbx_replaced_by _item_description.description ; Identifies the _chem_comp.id of the component that has replaced this component. ; # _item.name "_chem_comp.pdbx_replaced_by" _item.category_id chem_comp _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case q11 tvx # save_ # save__chem_comp.pdbx_replaces _item_description.description ; Identifies the _chem_comp.id's of the components which have been replaced by this component. Multiple id codes should be separated by commas. ; # _item.name "_chem_comp.pdbx_replaces" _item.category_id chem_comp _item.mandatory_code no # _item_type.code uline # loop_ _item_examples.case q11 tvx,atv # save_ # save__chem_comp.pdbx_formal_charge _item_description.description ; The net integer charge assigned to this component. This is the formal charge assignment normally found in chemical diagrams. ; # _item.name "_chem_comp.pdbx_formal_charge" _item.category_id chem_comp _item.mandatory_code no # _item_default.value 0 # _item_type.code int # save_ # save__chem_comp_atom.pdbx_align _item_description.description " Atom name alignment offset in PDB atom field." # _item.name "_chem_comp_atom.pdbx_align" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code int # save_ # save__chem_comp_atom.pdbx_ordinal _item_description.description " Ordinal index for the component atom list." # _item.name "_chem_comp_atom.pdbx_ordinal" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code int # save_ # save__chem_comp_bond.pdbx_ordinal _item_description.description " Ordinal index for the component bond list." # _item.name "_chem_comp_bond.pdbx_ordinal" _item.category_id chem_comp_bond _item.mandatory_code no # _item_type.code int # save_ # save__citation.pdbx_database_id_DOI _item_description.description ; Document Object Identifier used by doi.org to uniquely specify bibliographic entry. ; # _item.name "_citation.pdbx_database_id_DOI" _item.category_id citation _item.mandatory_code no # _item_type.code code # _pdbx_item_type.name "_citation.pdbx_database_id_DOI" _pdbx_item_type.code citation_doi # _item_examples.case 10.2345/S1384107697000225 # _pdbx_item_description.name "_citation.pdbx_database_id_DOI" _pdbx_item_description.description "The document Object Identifier used by doi.org to uniquely specify bibliographic entry" # _item_aliases.alias_name "_citation.rcsb_database_id_DOI" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__citation.pdbx_database_id_PubMed _item_description.description ; Ascession number used by PubMed to categorize a specific bibliographic entry. ; # _item.name "_citation.pdbx_database_id_PubMed" _item.category_id citation _item.mandatory_code no # _pdbx_item_description.name "_citation.pdbx_database_id_PubMed" _pdbx_item_description.description "The accession number used by PubMed to categorize a specific bibliographic entry" # loop_ _item_range.maximum _item_range.minimum . -1 -1 -1 # _item_type.code int # _item_examples.case 12627512 # _item_aliases.alias_name "_citation.rcsb_database_id_PubMed" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__citation.pdbx_database_id_patent _item_description.description ; If citation is a patent, the accession issued by a patent office. ; # _item.name "_citation.pdbx_database_id_patent" _item.category_id citation _item.mandatory_code no # _item_type.code line # save_ # save__computing.pdbx_structure_refinement_method _item_description.description ; Program/package name for structure refinement method. ; # _item.name "_computing.pdbx_structure_refinement_method" _item.category_id computing _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_computing.ndb_structure_refinement_method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # save_ # save__computing.pdbx_data_reduction_ii _item_description.description " Program/package name for data reduction/intensity integration software" # _item.name "_computing.pdbx_data_reduction_ii" _item.category_id computing _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_computing.rcsb_data_reduction_ii" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_computing.pdbx_data_reduction_ii" APEX . "_computing.pdbx_data_reduction_ii" AUTOMAR . "_computing.pdbx_data_reduction_ii" CrystalClear . "_computing.pdbx_data_reduction_ii" DENZO . "_computing.pdbx_data_reduction_ii" DIFDAT . "_computing.pdbx_data_reduction_ii" DNA . "_computing.pdbx_data_reduction_ii" DPS . "_computing.pdbx_data_reduction_ii" HKL-2000 . "_computing.pdbx_data_reduction_ii" HKL-3000 . "_computing.pdbx_data_reduction_ii" MOSFLM . "_computing.pdbx_data_reduction_ii" PROCESS . "_computing.pdbx_data_reduction_ii" "PROTEUM PLUS" . "_computing.pdbx_data_reduction_ii" SAINT . "_computing.pdbx_data_reduction_ii" StructureStudio . "_computing.pdbx_data_reduction_ii" d*TREK . # save_ # save__computing.pdbx_data_reduction_ds _item_description.description " Program/package name for data reduction/data scaling" # _item.name "_computing.pdbx_data_reduction_ds" _item.category_id computing _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_computing.rcsb_data_reduction_ds" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_computing.pdbx_data_reduction_ds" ADDREF . "_computing.pdbx_data_reduction_ds" APEX . "_computing.pdbx_data_reduction_ds" AUTOMAR . "_computing.pdbx_data_reduction_ds" CrystalClear . "_computing.pdbx_data_reduction_ds" DNA . "_computing.pdbx_data_reduction_ds" DPS . "_computing.pdbx_data_reduction_ds" HKL-2000 . "_computing.pdbx_data_reduction_ds" HKL-3000 . "_computing.pdbx_data_reduction_ds" PROCESS . "_computing.pdbx_data_reduction_ds" "PROTEUM PLUS" . "_computing.pdbx_data_reduction_ds" SCALA . "_computing.pdbx_data_reduction_ds" SCALEPACK . "_computing.pdbx_data_reduction_ds" SORTRF . "_computing.pdbx_data_reduction_ds" StructureStudio . "_computing.pdbx_data_reduction_ds" d*TREK . "_computing.pdbx_data_reduction_ds" XSCALE . # loop_ _item_related.related_name _item_related.function_code "_software.name" replacedby "_software.classification" replacedby # save_ # save__diffrn_detector.pdbx_frames_total _item_description.description ; The total number of data frames collected for this data set. ; # _item.name "_diffrn_detector.pdbx_frames_total" _item.category_id diffrn_detector _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 20 100 # save_ # save__diffrn_detector.pdbx_collection_time_total _item_description.description ; The total number of seconds required to measure this data set. ; # _item.name "_diffrn_detector.pdbx_collection_time_total" _item.category_id diffrn_detector _item.mandatory_code no # _item_type.code float # _item_units.code seconds # _item_examples.case 120.0 # save_ # save__diffrn_detector.pdbx_collection_date _item_description.description " The date of data collection." # _item.name "_diffrn_detector.pdbx_collection_date" _item.category_id diffrn_detector _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm-flex # _item_examples.case 1996-12-25 # _item_aliases.alias_name "_diffrn_detector.ndb_collection_date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item.name "_diffrn_detector.pdbx_collection_date" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_diffrn_detector.pdbx_collection_date" _pdbx_item_description.description "Please provide the date that the experiment was carried out. Use the format YYYY-MM-DD." # _pdbx_item_type.name "_diffrn_detector.pdbx_collection_date" _pdbx_item_type.code date_dep # save_ # save__diffrn_radiation.pdbx_monochromatic_or_laue_m_l _item_description.description " Monochromatic or Laue." # _item.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" _item.category_id diffrn_radiation _item.mandatory_code no # _item_type.code code # _item_default.value M # loop_ _item_enumeration.value _item_enumeration.detail M . L . # loop_ _item_examples.case M L # _pdbx_item.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" _pdbx_item_description.description "Indicate whether monochromatic or Laue radiation was used for the experiment" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" L . "_diffrn_radiation.pdbx_monochromatic_or_laue_m_l" M . # _item_aliases.alias_name "_diffrn_radiation.ndb_monochromatic_or_laue_m_l" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__diffrn_radiation.pdbx_wavelength_list _item_description.description " Comma separated list of wavelengths or wavelength range." # _item.name "_diffrn_radiation.pdbx_wavelength_list" _item.category_id diffrn_radiation _item.mandatory_code no # _item_type.code line # save_ # save__diffrn_radiation.pdbx_wavelength _item_description.description " Wavelength of radiation." # _item.name "_diffrn_radiation.pdbx_wavelength" _item.category_id diffrn_radiation _item.mandatory_code no # _item_type.code line # save_ # save__diffrn_source.pdbx_wavelength_list _item_description.description " Comma separated list of wavelengths or wavelength range." # _item.name "_diffrn_source.pdbx_wavelength_list" _item.category_id diffrn_source _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_diffrn_source.pdbx_wavelength_list" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_diffrn_source.pdbx_wavelength_list" _pdbx_item_description.description "Provide the wavelength(s) in angstrom used for data collection. Multiple wavelengths should be comma separated. For Laue experiments, indicate the range with a hyphen." # _pdbx_item_examples.name "_diffrn_source.pdbx_wavelength_list" _pdbx_item_examples.case "0.987 or 0.987, 0.988, 1.0 or 0.99-1.5" _pdbx_item_examples.detail . # _item_aliases.alias_name "_diffrn_source.rcsb_wavelength_list" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__diffrn_source.pdbx_wavelength _item_description.description " Wavelength of radiation." # _item.name "_diffrn_source.pdbx_wavelength" _item.category_id diffrn_source _item.mandatory_code no # _pdbx_item.name "_diffrn_source.pdbx_wavelength" _pdbx_item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_diffrn_source.rcsb_wavelength" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__diffrn_radiation.pdbx_diffrn_protocol _item_description.description " SINGLE WAVELENGTH, LAUE, or MAD." # _item.name "_diffrn_radiation.pdbx_diffrn_protocol" _item.category_id diffrn_radiation _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_diffrn_radiation.pdbx_diffrn_protocol" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_diffrn_radiation.pdbx_diffrn_protocol" _pdbx_item_description.description "Give the experimental protocol used for data collection." # _item_default.value "SINGLE WAVELENGTH" # loop_ _item_examples.case "SINGLE WAVELENGTH" MONOCHROMATIC LAUE MAD OTHER # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_radiation.pdbx_diffrn_protocol" LAUE . "_diffrn_radiation.pdbx_diffrn_protocol" MAD . "_diffrn_radiation.pdbx_diffrn_protocol" "SINGLE WAVELENGTH" . # _item_aliases.alias_name "_diffrn_radiation.rcsb_diffrn_protocol" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__diffrn_source.pdbx_synchrotron_beamline _item_description.description " Synchrotron beamline." # _item.name "_diffrn_source.pdbx_synchrotron_beamline" _item.category_id diffrn_source _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_diffrn_source.ndb_synchrotron_beamline" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item.name "_diffrn_source.pdbx_synchrotron_beamline" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_diffrn_source.pdbx_synchrotron_beamline" _pdbx_item_description.description "If synchrotron radition was used, use the pulldown to specificy the site" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_source.pdbx_synchrotron_beamline" 1-BM-C . "_diffrn_source.pdbx_synchrotron_beamline" 1G-A . "_diffrn_source.pdbx_synchrotron_beamline" 1G-B . "_diffrn_source.pdbx_synchrotron_beamline" 1G-C . "_diffrn_source.pdbx_synchrotron_beamline" 08B1-1 . "_diffrn_source.pdbx_synchrotron_beamline" 08ID-1 . "_diffrn_source.pdbx_synchrotron_beamline" 11C . "_diffrn_source.pdbx_synchrotron_beamline" 11.2C . "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1 . "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1-PX . "_diffrn_source.pdbx_synchrotron_beamline" 12.3.1-SAXS . "_diffrn_source.pdbx_synchrotron_beamline" 14.1 . "_diffrn_source.pdbx_synchrotron_beamline" 14.2 . "_diffrn_source.pdbx_synchrotron_beamline" 14.3 . "_diffrn_source.pdbx_synchrotron_beamline" 14-BM-C . "_diffrn_source.pdbx_synchrotron_beamline" 14-BM-D . "_diffrn_source.pdbx_synchrotron_beamline" 14-ID-B . "_diffrn_source.pdbx_synchrotron_beamline" 17-BM . "_diffrn_source.pdbx_synchrotron_beamline" 17-ID . "_diffrn_source.pdbx_synchrotron_beamline" 17-ID-1 . "_diffrn_source.pdbx_synchrotron_beamline" 17-ID-2 . "_diffrn_source.pdbx_synchrotron_beamline" 18-ID . "_diffrn_source.pdbx_synchrotron_beamline" 19-BM . "_diffrn_source.pdbx_synchrotron_beamline" 19-ID . "_diffrn_source.pdbx_synchrotron_beamline" 1W2B . "_diffrn_source.pdbx_synchrotron_beamline" 2.0.1 . "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-D . "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-E . "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-F . "_diffrn_source.pdbx_synchrotron_beamline" 21-ID-G . "_diffrn_source.pdbx_synchrotron_beamline" 22-BM . "_diffrn_source.pdbx_synchrotron_beamline" 22-ID . "_diffrn_source.pdbx_synchrotron_beamline" 23-BM-B . "_diffrn_source.pdbx_synchrotron_beamline" 23-ID-B . "_diffrn_source.pdbx_synchrotron_beamline" 23-ID-D . "_diffrn_source.pdbx_synchrotron_beamline" 24-ID-C . "_diffrn_source.pdbx_synchrotron_beamline" 24-ID-E . "_diffrn_source.pdbx_synchrotron_beamline" 31-ID . "_diffrn_source.pdbx_synchrotron_beamline" 32-ID . "_diffrn_source.pdbx_synchrotron_beamline" 34-ID . "_diffrn_source.pdbx_synchrotron_beamline" 3W1A . "_diffrn_source.pdbx_synchrotron_beamline" 4.2.2 . "_diffrn_source.pdbx_synchrotron_beamline" 4A . "_diffrn_source.pdbx_synchrotron_beamline" 5.0.1 . "_diffrn_source.pdbx_synchrotron_beamline" 5.0.2 . "_diffrn_source.pdbx_synchrotron_beamline" 5.0.3 . "_diffrn_source.pdbx_synchrotron_beamline" 5.2R . "_diffrn_source.pdbx_synchrotron_beamline" "5C (4A)" . "_diffrn_source.pdbx_synchrotron_beamline" 5ID-B . "_diffrn_source.pdbx_synchrotron_beamline" 6B . "_diffrn_source.pdbx_synchrotron_beamline" 6C1 . "_diffrn_source.pdbx_synchrotron_beamline" 6D . "_diffrn_source.pdbx_synchrotron_beamline" "7A (6B, 6C1)" . "_diffrn_source.pdbx_synchrotron_beamline" 7B2 . "_diffrn_source.pdbx_synchrotron_beamline" 8.2.1 . "_diffrn_source.pdbx_synchrotron_beamline" 8.2.2 . "_diffrn_source.pdbx_synchrotron_beamline" 8.3.1 . "_diffrn_source.pdbx_synchrotron_beamline" 8-BM . "_diffrn_source.pdbx_synchrotron_beamline" A1 . "_diffrn_source.pdbx_synchrotron_beamline" AMO . "_diffrn_source.pdbx_synchrotron_beamline" ANTARES . "_diffrn_source.pdbx_synchrotron_beamline" AR-NE3A . "_diffrn_source.pdbx_synchrotron_beamline" AR-NW12A . "_diffrn_source.pdbx_synchrotron_beamline" AR-NW14A . "_diffrn_source.pdbx_synchrotron_beamline" BIODIFF . "_diffrn_source.pdbx_synchrotron_beamline" BioMAX . "_diffrn_source.pdbx_synchrotron_beamline" BL02U1 . "_diffrn_source.pdbx_synchrotron_beamline" BL03 . "_diffrn_source.pdbx_synchrotron_beamline" BL03HB . "_diffrn_source.pdbx_synchrotron_beamline" BL07 . "_diffrn_source.pdbx_synchrotron_beamline" BL-03 . "_diffrn_source.pdbx_synchrotron_beamline" BL10U2 . "_diffrn_source.pdbx_synchrotron_beamline" BL11-1 . "_diffrn_source.pdbx_synchrotron_beamline" BL11-3 . "_diffrn_source.pdbx_synchrotron_beamline" BL12-1 . "_diffrn_source.pdbx_synchrotron_beamline" BL12-2 . "_diffrn_source.pdbx_synchrotron_beamline" BL12B2 . "_diffrn_source.pdbx_synchrotron_beamline" BL13B1 . "_diffrn_source.pdbx_synchrotron_beamline" BL13C1 . "_diffrn_source.pdbx_synchrotron_beamline" BL14-1 . "_diffrn_source.pdbx_synchrotron_beamline" BL1-5 . "_diffrn_source.pdbx_synchrotron_beamline" BL15A . "_diffrn_source.pdbx_synchrotron_beamline" BL15A1 . "_diffrn_source.pdbx_synchrotron_beamline" BL-17A . "_diffrn_source.pdbx_synchrotron_beamline" BL17A . "_diffrn_source.pdbx_synchrotron_beamline" BL17B . "_diffrn_source.pdbx_synchrotron_beamline" BL17B1 . "_diffrn_source.pdbx_synchrotron_beamline" BL17B2 . "_diffrn_source.pdbx_synchrotron_beamline" BL17U . "_diffrn_source.pdbx_synchrotron_beamline" BL17U1 . "_diffrn_source.pdbx_synchrotron_beamline" BL17UM . "_diffrn_source.pdbx_synchrotron_beamline" BL18U . "_diffrn_source.pdbx_synchrotron_beamline" BL18U1 . "_diffrn_source.pdbx_synchrotron_beamline" BL19U1 . "_diffrn_source.pdbx_synchrotron_beamline" BL-18B . "_diffrn_source.pdbx_synchrotron_beamline" BL-1A . "_diffrn_source.pdbx_synchrotron_beamline" BL2 . "_diffrn_source.pdbx_synchrotron_beamline" BL24XU . "_diffrn_source.pdbx_synchrotron_beamline" BL26B1 . "_diffrn_source.pdbx_synchrotron_beamline" BL26B2 . "_diffrn_source.pdbx_synchrotron_beamline" BL2S1 . "_diffrn_source.pdbx_synchrotron_beamline" BL3 . "_diffrn_source.pdbx_synchrotron_beamline" BL32B2 . "_diffrn_source.pdbx_synchrotron_beamline" BL32XU . "_diffrn_source.pdbx_synchrotron_beamline" BL38B1 . "_diffrn_source.pdbx_synchrotron_beamline" BL40B2 . "_diffrn_source.pdbx_synchrotron_beamline" BL41XU . "_diffrn_source.pdbx_synchrotron_beamline" BL4-2 . "_diffrn_source.pdbx_synchrotron_beamline" BL44B2 . "_diffrn_source.pdbx_synchrotron_beamline" BL44XU . "_diffrn_source.pdbx_synchrotron_beamline" BL45PX . "_diffrn_source.pdbx_synchrotron_beamline" BL45XU . "_diffrn_source.pdbx_synchrotron_beamline" BL-5A . "_diffrn_source.pdbx_synchrotron_beamline" BL6-2 . "_diffrn_source.pdbx_synchrotron_beamline" BL-6A . "_diffrn_source.pdbx_synchrotron_beamline" BL-6B . "_diffrn_source.pdbx_synchrotron_beamline" BL7-1 . "_diffrn_source.pdbx_synchrotron_beamline" BL7-3 . "_diffrn_source.pdbx_synchrotron_beamline" BL7.2W . "_diffrn_source.pdbx_synchrotron_beamline" BL9-1 . "_diffrn_source.pdbx_synchrotron_beamline" BL9-2 . "_diffrn_source.pdbx_synchrotron_beamline" BL9-3 . "_diffrn_source.pdbx_synchrotron_beamline" BM02 . "_diffrn_source.pdbx_synchrotron_beamline" BM07 . "_diffrn_source.pdbx_synchrotron_beamline" BM14 . "_diffrn_source.pdbx_synchrotron_beamline" BM16 . "_diffrn_source.pdbx_synchrotron_beamline" BM1A . "_diffrn_source.pdbx_synchrotron_beamline" BM26 . "_diffrn_source.pdbx_synchrotron_beamline" BM30A . "_diffrn_source.pdbx_synchrotron_beamline" BW6 . "_diffrn_source.pdbx_synchrotron_beamline" BW7A . "_diffrn_source.pdbx_synchrotron_beamline" BW7B . "_diffrn_source.pdbx_synchrotron_beamline" CG4D . "_diffrn_source.pdbx_synchrotron_beamline" CRISTAL . "_diffrn_source.pdbx_synchrotron_beamline" CSI . "_diffrn_source.pdbx_synchrotron_beamline" CXI . "_diffrn_source.pdbx_synchrotron_beamline" D02A-SAXS2 . "_diffrn_source.pdbx_synchrotron_beamline" D03B-MX1 . "_diffrn_source.pdbx_synchrotron_beamline" D11 . "_diffrn_source.pdbx_synchrotron_beamline" D11A-SAXS1 . "_diffrn_source.pdbx_synchrotron_beamline" D16 . "_diffrn_source.pdbx_synchrotron_beamline" D19 . "_diffrn_source.pdbx_synchrotron_beamline" D22 . "_diffrn_source.pdbx_synchrotron_beamline" D33 . "_diffrn_source.pdbx_synchrotron_beamline" DW21B . "_diffrn_source.pdbx_synchrotron_beamline" DW32 . "_diffrn_source.pdbx_synchrotron_beamline" D41A . "_diffrn_source.pdbx_synchrotron_beamline" ESA . "_diffrn_source.pdbx_synchrotron_beamline" ESB . "_diffrn_source.pdbx_synchrotron_beamline" ESC . "_diffrn_source.pdbx_synchrotron_beamline" F1 . "_diffrn_source.pdbx_synchrotron_beamline" F2 . "_diffrn_source.pdbx_synchrotron_beamline" F3 . "_diffrn_source.pdbx_synchrotron_beamline" FXE . "_diffrn_source.pdbx_synchrotron_beamline" FXS . "_diffrn_source.pdbx_synchrotron_beamline" G3 . "_diffrn_source.pdbx_synchrotron_beamline" GCPCC . "_diffrn_source.pdbx_synchrotron_beamline" I02 . "_diffrn_source.pdbx_synchrotron_beamline" I03 . "_diffrn_source.pdbx_synchrotron_beamline" I04 . "_diffrn_source.pdbx_synchrotron_beamline" I04-1 . "_diffrn_source.pdbx_synchrotron_beamline" I23 . "_diffrn_source.pdbx_synchrotron_beamline" I24 . "_diffrn_source.pdbx_synchrotron_beamline" I711 . "_diffrn_source.pdbx_synchrotron_beamline" I911-1 . "_diffrn_source.pdbx_synchrotron_beamline" I911-2 . "_diffrn_source.pdbx_synchrotron_beamline" I911-3 . "_diffrn_source.pdbx_synchrotron_beamline" I911-4 . "_diffrn_source.pdbx_synchrotron_beamline" I911-5 . "_diffrn_source.pdbx_synchrotron_beamline" ID09 . "_diffrn_source.pdbx_synchrotron_beamline" ID13 . "_diffrn_source.pdbx_synchrotron_beamline" ID14-1 . "_diffrn_source.pdbx_synchrotron_beamline" ID14-2 . "_diffrn_source.pdbx_synchrotron_beamline" ID14-3 . "_diffrn_source.pdbx_synchrotron_beamline" ID14-4 . "_diffrn_source.pdbx_synchrotron_beamline" ID2 . "_diffrn_source.pdbx_synchrotron_beamline" ID22 . "_diffrn_source.pdbx_synchrotron_beamline" ID23-1 . "_diffrn_source.pdbx_synchrotron_beamline" ID23-2 . "_diffrn_source.pdbx_synchrotron_beamline" ID27 . "_diffrn_source.pdbx_synchrotron_beamline" ID29 . "_diffrn_source.pdbx_synchrotron_beamline" ID30B . "_diffrn_source.pdbx_synchrotron_beamline" K4.4 . "_diffrn_source.pdbx_synchrotron_beamline" LADI . "_diffrn_source.pdbx_synchrotron_beamline" "LADI III" . "_diffrn_source.pdbx_synchrotron_beamline" LOQ . "_diffrn_source.pdbx_synchrotron_beamline" MANACA . "_diffrn_source.pdbx_synchrotron_beamline" MANDI . "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-1 . "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-2 . "_diffrn_source.pdbx_synchrotron_beamline" MASSIF-3 . "_diffrn_source.pdbx_synchrotron_beamline" MFX . "_diffrn_source.pdbx_synchrotron_beamline" MX1 . "_diffrn_source.pdbx_synchrotron_beamline" MX2 . "_diffrn_source.pdbx_synchrotron_beamline" NCI . "_diffrn_source.pdbx_synchrotron_beamline" P11 . "_diffrn_source.pdbx_synchrotron_beamline" "P13 (MX1)" . "_diffrn_source.pdbx_synchrotron_beamline" "P14 (MX2)" . "_diffrn_source.pdbx_synchrotron_beamline" PCS . "_diffrn_source.pdbx_synchrotron_beamline" PETRA1 . "_diffrn_source.pdbx_synchrotron_beamline" "PROXIMA 1" . "_diffrn_source.pdbx_synchrotron_beamline" "PROXIMA 2" . "_diffrn_source.pdbx_synchrotron_beamline" PX10.1 . "_diffrn_source.pdbx_synchrotron_beamline" PX14.1 . "_diffrn_source.pdbx_synchrotron_beamline" PX14.2 . "_diffrn_source.pdbx_synchrotron_beamline" PX7.2 . "_diffrn_source.pdbx_synchrotron_beamline" PX9.5 . "_diffrn_source.pdbx_synchrotron_beamline" PX9.6 . "_diffrn_source.pdbx_synchrotron_beamline" PX-BL21 . "_diffrn_source.pdbx_synchrotron_beamline" SPB/SFX . "_diffrn_source.pdbx_synchrotron_beamline" "TPS 05A" . "_diffrn_source.pdbx_synchrotron_beamline" "TPS 07A" . "_diffrn_source.pdbx_synchrotron_beamline" U7B . "_diffrn_source.pdbx_synchrotron_beamline" VMXi . "_diffrn_source.pdbx_synchrotron_beamline" VMXm . "_diffrn_source.pdbx_synchrotron_beamline" W01B-MX2 . "_diffrn_source.pdbx_synchrotron_beamline" X06DA . "_diffrn_source.pdbx_synchrotron_beamline" X06SA . "_diffrn_source.pdbx_synchrotron_beamline" X10SA . "_diffrn_source.pdbx_synchrotron_beamline" X11 . "_diffrn_source.pdbx_synchrotron_beamline" X12 . "_diffrn_source.pdbx_synchrotron_beamline" X12B . "_diffrn_source.pdbx_synchrotron_beamline" X12C . "_diffrn_source.pdbx_synchrotron_beamline" X13 . "_diffrn_source.pdbx_synchrotron_beamline" X17B1 . "_diffrn_source.pdbx_synchrotron_beamline" X1A . "_diffrn_source.pdbx_synchrotron_beamline" X25 . "_diffrn_source.pdbx_synchrotron_beamline" X26C . "_diffrn_source.pdbx_synchrotron_beamline" X29A . "_diffrn_source.pdbx_synchrotron_beamline" X31 . "_diffrn_source.pdbx_synchrotron_beamline" X3A . "_diffrn_source.pdbx_synchrotron_beamline" X3B . "_diffrn_source.pdbx_synchrotron_beamline" X4A . "_diffrn_source.pdbx_synchrotron_beamline" X4C . "_diffrn_source.pdbx_synchrotron_beamline" X6A . "_diffrn_source.pdbx_synchrotron_beamline" X7B . "_diffrn_source.pdbx_synchrotron_beamline" X8C . "_diffrn_source.pdbx_synchrotron_beamline" X9A . "_diffrn_source.pdbx_synchrotron_beamline" X9B . "_diffrn_source.pdbx_synchrotron_beamline" XALOC . "_diffrn_source.pdbx_synchrotron_beamline" XPP . # save_ # save__diffrn_source.pdbx_synchrotron_site _item_description.description " Synchrotron site." # _item.name "_diffrn_source.pdbx_synchrotron_site" _item.category_id diffrn_source _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_diffrn_source.ndb_synchrotron_site" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item.name "_diffrn_source.pdbx_synchrotron_site" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_diffrn_source.pdbx_synchrotron_site" _pdbx_item_description.description "If synchrotron radiation was used, please use the pulldown to specify the site and beamline" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_source.pdbx_synchrotron_site" AichiSR . "_diffrn_source.pdbx_synchrotron_site" ALBA . "_diffrn_source.pdbx_synchrotron_site" ALS . "_diffrn_source.pdbx_synchrotron_site" APS . "_diffrn_source.pdbx_synchrotron_site" "Australian Synchrotron" . "_diffrn_source.pdbx_synchrotron_site" BESSY . "_diffrn_source.pdbx_synchrotron_site" BSRF . "_diffrn_source.pdbx_synchrotron_site" CAMD . "_diffrn_source.pdbx_synchrotron_site" CHESS . "_diffrn_source.pdbx_synchrotron_site" CLSI . "_diffrn_source.pdbx_synchrotron_site" Diamond . "_diffrn_source.pdbx_synchrotron_site" ELETTRA . "_diffrn_source.pdbx_synchrotron_site" "EMBL/DESY, HAMBURG" . "_diffrn_source.pdbx_synchrotron_site" ESRF . "_diffrn_source.pdbx_synchrotron_site" "European XFEL" . "_diffrn_source.pdbx_synchrotron_site" "FRM II" . "_diffrn_source.pdbx_synchrotron_site" "KURCHATOV SNC" . "_diffrn_source.pdbx_synchrotron_site" "JPARC MLF" . "_diffrn_source.pdbx_synchrotron_site" JRR-3M . "_diffrn_source.pdbx_synchrotron_site" KCSRNT . "_diffrn_source.pdbx_synchrotron_site" ILL . "_diffrn_source.pdbx_synchrotron_site" ISIS . "_diffrn_source.pdbx_synchrotron_site" LANSCE . "_diffrn_source.pdbx_synchrotron_site" LNLS . "_diffrn_source.pdbx_synchrotron_site" "LNLS SIRIUS" . "_diffrn_source.pdbx_synchrotron_site" LURE . "_diffrn_source.pdbx_synchrotron_site" "MAX II" . "_diffrn_source.pdbx_synchrotron_site" "MAX IV" . "_diffrn_source.pdbx_synchrotron_site" "MPG/DESY, HAMBURG" . "_diffrn_source.pdbx_synchrotron_site" NFPSS . "_diffrn_source.pdbx_synchrotron_site" NSLS . "_diffrn_source.pdbx_synchrotron_site" NSLS-II . "_diffrn_source.pdbx_synchrotron_site" NSRL . "_diffrn_source.pdbx_synchrotron_site" NSRRC . "_diffrn_source.pdbx_synchrotron_site" "ORNL High Flux Isotope Reactor" . "_diffrn_source.pdbx_synchrotron_site" "ORNL Spallation Neutron Source" . "_diffrn_source.pdbx_synchrotron_site" PAL/PLS . "_diffrn_source.pdbx_synchrotron_site" PAL-XFEL . "_diffrn_source.pdbx_synchrotron_site" "PETRA II, DESY" . "_diffrn_source.pdbx_synchrotron_site" "PETRA III, EMBL c/o DESY" . "_diffrn_source.pdbx_synchrotron_site" "PETRA III, DESY" . "_diffrn_source.pdbx_synchrotron_site" "Photon Factory" . "_diffrn_source.pdbx_synchrotron_site" "RRCAT INDUS-2" . "_diffrn_source.pdbx_synchrotron_site" SACLA . "_diffrn_source.pdbx_synchrotron_site" SAGA-LS . "_diffrn_source.pdbx_synchrotron_site" "SLAC LCLS" . "_diffrn_source.pdbx_synchrotron_site" SLRI . "_diffrn_source.pdbx_synchrotron_site" SLS . "_diffrn_source.pdbx_synchrotron_site" SOLEIL . "_diffrn_source.pdbx_synchrotron_site" SPring-8 . "_diffrn_source.pdbx_synchrotron_site" SRS . "_diffrn_source.pdbx_synchrotron_site" SSRF . "_diffrn_source.pdbx_synchrotron_site" SSRL . "_diffrn_source.pdbx_synchrotron_site" "SwissFEL ARAMIS" . # save_ # save__entity.pdbx_description _item_description.description ; A description of the entity. Corresponds to the compound name in the PDB format. ; # _item.name "_entity.pdbx_description" _item.category_id entity _item.mandatory_code no # _pdbx_item.name "_entity.pdbx_description" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "DNA (5'-D(*GP*(CH3)CP*GP*(CH3)CP*GP*C)-3')" PROFLAVINE "PROTEIN (DEOXYRIBONUCLEASE I (E.C.3.1.21.1))" # _item_aliases.alias_name "_entity.ndb_description" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_examples.name "_entity.pdbx_description" _pdbx_item_examples.case "Green fluorescent protein" _pdbx_item_examples.detail . # save_ # save__entity.pdbx_number_of_molecules _item_description.description ; A place holder for the number of molecules of the entity in the entry. ; # _item.name "_entity.pdbx_number_of_molecules" _item.category_id entity _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_entity.ndb_number_of_molecules" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity.pdbx_parent_entity_id _item_description.description ; An identifier for the parent entity if this entity is part of a complex entity. For instance a chimeric entity may be decomposed into several independent chemical entities where each component entity was obtained from a different source. ; # _item.name "_entity.pdbx_parent_entity_id" _item.category_id entity _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_entity.pdbx_parent_entity_id" _item_linked.parent_name "_entity.id" # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_entity.rcsb_parent_entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity.pdbx_mutation _item_description.description " Details about any entity mutation(s)." # _item.name "_entity.pdbx_mutation" _item.category_id entity _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case Y31H DEL(298-323) # _item_aliases.alias_name "_entity_keywords.ndb_mutation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_entity_keywords.pdbx_mutation" _item_related.function_code replaces # save_ # save__entity.pdbx_fragment _item_description.description " Entity fragment description(s)." # _item.name "_entity.pdbx_fragment" _item.category_id entity _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "KLENOW FRAGMENT" "REPLICASE OPERATOR HAIRPIN" "C-TERMINAL DOMAIN" # _item_aliases.alias_name "_entity_keywords.ndb_fragment" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_entity_keywords.pdbx_fragment" _item_related.function_code replaces # save_ # save__entity.pdbx_ec _item_description.description " Enzyme Commission (EC) number(s)" # _item.name "_entity.pdbx_ec" _item.category_id entity _item.mandatory_code no # _item_type.code ec-type # _item_examples.case 2.7.7.7 # _item_aliases.alias_name "_entity_keywords.ndb_ec" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_entity_keywords.pdbx_ec" _item_related.function_code replaces # save_ # save__entity.pdbx_modification _item_description.description " Description(s) of any chemical or post-translational modifications" # _item.name "_entity.pdbx_modification" _item.category_id entity _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_entity_keywords.rcsb_modification" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity.pdbx_formula_weight_exptl _item_description.description " Experimentally determined formula mass in daltons of the entity" # _item.name "_entity.pdbx_formula_weight_exptl" _item.category_id entity _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # _item_aliases.alias_name "_entity.rcsb_formula_weight_exptl" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity.pdbx_formula_weight_exptl_method _item_description.description " Method used to determine _entity.pdbx_formula_weight_exptl." # _item.name "_entity.pdbx_formula_weight_exptl_method" _item.category_id entity _item.mandatory_code no # _item_type.code line # _item_examples.case "MASS SPEC" # _item_enumeration.value "MASS SPEC" # save_ # save__entity_keywords.pdbx_mutation _item_description.description " Entity mutation description(s)." # _item.name "_entity_keywords.pdbx_mutation" _item.category_id entity_keywords _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case Y31H DEL(298-323) # _item_related.related_name "_entity.pdbx_mutation" _item_related.function_code replacedby # save_ # save__entity_keywords.pdbx_fragment _item_description.description " Entity fragment description(s)." # _item.name "_entity_keywords.pdbx_fragment" _item.category_id entity_keywords _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "KLENOW FRAGMENT" "REPLICASE OPERATOR HAIRPIN" "C-TERMINAL DOMAIN" # _item_related.related_name "_entity.pdbx_fragment" _item_related.function_code replacedby # save_ # save__entity_keywords.pdbx_ec _item_description.description " Enzyme Commission (EC) number(s)" # _item.name "_entity_keywords.pdbx_ec" _item.category_id entity_keywords _item.mandatory_code no # _item_type.code line # _item_examples.case 2.7.7.7 # _item_related.related_name "_entity.pdbx_ec" _item_related.function_code replacedby # save_ # save__entity_poly.pdbx_strand_id _item_description.description " The PDB strand/chain id(s) corresponding to this polymer entity." # _item.name "_entity_poly.pdbx_strand_id" _item.category_id entity_poly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case A B A,B,C # _pdbx_item_examples.name "_entity_poly.pdbx_strand_id" _pdbx_item_examples.case A,B _pdbx_item_examples.detail . # _item_aliases.alias_name "_entity_poly.ndb_chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_poly.pdbx_seq_one_letter_code _item_description.description ; Sequence of protein or nucleic acid polymer in standard one-letter codes of amino acids or nucleotides. Non-standard amino acids/nucleotides are represented by their Chemical Component Dictionary (CCD) codes in parenthesis. Deoxynucleotides are represented by the specially-assigned 2-letter CCD codes in parenthesis, with 'D' prefix added to their ribonucleotide counterparts. For hybrid polymer, each residue is represented by the code of its individual type. A cyclic polymer is represented in linear sequence from the chosen start to end. A for Alanine or Adenosine-5'-monophosphate C for Cysteine or Cytidine-5'-monophosphate D for Aspartic acid E for Glutamic acid F for Phenylalanine G for Glycine or Guanosine-5'-monophosphate H for Histidine I for Isoleucine or Inosinic Acid L for Leucine K for Lysine M for Methionine N for Asparagine or Unknown ribonucleotide O for Pyrrolysine P for Proline Q for Glutamine R for Arginine S for Serine T for Threonine U for Selenocysteine or Uridine-5'-monophosphate V for Valine W for Tryptophan Y for Tyrosine (DA) for 2'-deoxyadenosine-5'-monophosphate (DC) for 2'-deoxycytidine-5'-monophosphate (DG) for 2'-deoxyguanosine-5'-monophosphate (DT) for Thymidine-5'-monophosphate (MSE) for Selenomethionine (SEP) for Phosphoserine (PTO) for Phosphothreonine (PTR) for Phosphotyrosine (PCA) for Pyroglutamic acid (UNK) for Unknown amino acid (ACE) for Acetylation cap (NH2) for Amidation cap ; # _item.name "_entity_poly.pdbx_seq_one_letter_code" _item.category_id entity_poly _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_entity_poly.pdbx_seq_one_letter_code" # _item_examples.case ; (MSE)SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD ; # _pdbx_item.name "_entity_poly.pdbx_seq_one_letter_code" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_entity_poly.pdbx_seq_one_letter_code" _pdbx_item_description.description "Chemical sequence expressed as string of one-letter amino acid codes. Modifications and non-standard amino acids should be input using the three letter code in parenthesis, e.g. (MSE)" # _pdbx_item_examples.name "_entity_poly.pdbx_seq_one_letter_code" _pdbx_item_examples.case "HHHH(MSE)AKQRSG or AUCGGAAU" _pdbx_item_examples.detail . # _pdbx_item_type.name "_entity_poly.pdbx_seq_one_letter_code" _pdbx_item_type.code sequence_dep # _item_aliases.alias_name "_entity_poly.ndb_seq_one_letter_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_poly.pdbx_seq_one_letter_code_can _item_description.description ; Canonical sequence of protein or nucleic acid polymer in standard one-letter codes of amino acids or nucleotides, corresponding to the sequence in _entity_poly.pdbx_seq_one_letter_code. Non-standard amino acids/nucleotides are represented by the codes of their parents if parent is specified in _chem_comp.mon_nstd_parent_comp_id, or by letter 'X' if parent is not specified. Deoxynucleotides are represented by their canonical one-letter codes of A, C, G, or T. For modifications with several parent amino acids, all corresponding parent amino acid codes will be listed (ex. chromophores). ; # _item.name "_entity_poly.pdbx_seq_one_letter_code_can" _item.category_id entity_poly _item.mandatory_code no # _item_type.code text # _item_examples.case ; MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD ; # _item_aliases.alias_name "_entity_poly.ndb_seq_one_letter_code_can" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_poly.pdbx_target_identifier _item_description.description " For Structural Genomics entries, the sequence's target identifier registered at the TargetTrack database." # _item.name "_entity_poly.pdbx_target_identifier" _item.category_id entity_poly _item.mandatory_code no # _item_type.code line # _item_examples.case 356560 # _pdbx_item_examples.name "_entity_poly.pdbx_target_identifier" _pdbx_item_examples.case JCSG-11211 _pdbx_item_examples.detail . # save_ # save__entity_src_gen.pdbx_gene_src_fragment _item_description.description " A domain or fragment of the molecule." # _item.name "_entity_src_gen.pdbx_gene_src_fragment" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case CYTOPLASM NUCLEUS # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_fragment" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_gene _item_description.description " Identifies the gene." # _item.name "_entity_src_gen.pdbx_gene_src_gene" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_gene" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_scientific_name _item_description.description " Scientific name of the organism." # _item.name "_entity_src_gen.pdbx_gene_src_scientific_name" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case ; ESCHERICHIA COLI HOMO SAPIENS SACCHAROMYCES CEREVISIAE ; # _pdbx_item.name "_entity_src_gen.pdbx_gene_src_scientific_name" _pdbx_item.mandatory_code yes # _pdbx_item_examples.name "_entity_src_gen.pdbx_gene_src_scientific_name" _pdbx_item_examples.case "Homo sapiens" _pdbx_item_examples.detail . # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_scientific_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_variant _item_description.description " Identifies the variant." # _item.name "_entity_src_gen.pdbx_gene_src_variant" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case DELTAH1DELTATRP # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_variant" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_cell_line _item_description.description " The specific line of cells." # _item.name "_entity_src_gen.pdbx_gene_src_cell_line" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case "HELA CELLS" # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cell_line" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_atcc _item_description.description " American Type Culture Collection tissue culture number." # _item.name "_entity_src_gen.pdbx_gene_src_atcc" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case 6051 # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_atcc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_organ _item_description.description " Organized group of tissues that carries on a specialized function." # _item.name "_entity_src_gen.pdbx_gene_src_organ" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case KIDNEY LIVER PANCREAS # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_organ" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_organelle _item_description.description " Organized structure within cell." # _item.name "_entity_src_gen.pdbx_gene_src_organelle" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case MITOCHONDRIA # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_organelle" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_plasmid _item_description.description " The source plasmid." # _item.name "_entity_src_gen.pdbx_gene_src_plasmid" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_plasmid" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_plasmid_name _item_description.description " The source plasmid." # _item.name "_entity_src_gen.pdbx_gene_src_plasmid_name" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_plasmid_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_cell _item_description.description " Cell type." # _item.name "_entity_src_gen.pdbx_gene_src_cell" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case ENDOTHELIAL # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cell" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_gene_src_cellular_location _item_description.description " Identifies the location inside (or outside) the cell." # _item.name "_entity_src_gen.pdbx_gene_src_cellular_location" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case CYTOPLASM NUCLEUS # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_cellular_location" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_gene _item_description.description " Specific gene which expressed the molecule." # _item.name "_entity_src_gen.pdbx_host_org_gene" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "HIV-1 POL" GLNS7 "U1A (2-98, Y31H, Q36R)" # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_gene" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_organ _item_description.description " Specific organ which expressed the molecule." # _item.name "_entity_src_gen.pdbx_host_org_organ" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case KIDNEY # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_organ" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_organelle _item_description.description " Specific organelle which expressed the molecule." # _item.name "_entity_src_gen.pdbx_host_org_organelle" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case MITOCHONDRIA # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_organelle" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_cellular_location _item_description.description ; Identifies the location inside (or outside) the cell which expressed the molecule. ; # _item.name "_entity_src_gen.pdbx_host_org_cellular_location" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case CYTOPLASM NUCLEUS # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_cellular_location" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_strain _item_description.description ; The strain of the organism in which the entity was expressed. ; # _item.name "_entity_src_gen.pdbx_host_org_strain" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case AR120 # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_strain" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_tissue_fraction _item_description.description ; The fraction of the tissue which expressed the molecule. ; # _item.name "_entity_src_gen.pdbx_host_org_tissue_fraction" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case mitochondria nucleus membrane # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_tissue_fraction" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_description _item_description.description " Information on the source which is not given elsewhere." # _item.name "_entity_src_gen.pdbx_description" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_gen.ndb_description" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_organism_scientific _item_description.description " Scientific name of the organism of the natural source." # _item.name "_entity_src_nat.pdbx_organism_scientific" _item.category_id entity_src_nat _item.mandatory_code no # _pdbx_item.name "_entity_src_nat.pdbx_organism_scientific" _pdbx_item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "BOS TAURUS" "SUS SCROFA" "ASPERGILLUS ORYZAE" # _pdbx_item_examples.name "_entity_src_nat.pdbx_organism_scientific" _pdbx_item_examples.case "Bos taurus" _pdbx_item_examples.detail . # _item_aliases.alias_name "_entity_src_nat.ndb_organism_scientific" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_secretion _item_description.description " Identifies the secretion from which the molecule was isolated." # _item.name "_entity_src_nat.pdbx_secretion" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case saliva urine venom # _item_aliases.alias_name "_entity_src_nat.ndb_secretion" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_fragment _item_description.description " A domain or fragment of the molecule." # _item.name "_entity_src_nat.pdbx_fragment" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_nat.ndb_fragment" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_variant _item_description.description " Identifies the variant." # _item.name "_entity_src_nat.pdbx_variant" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_nat.ndb_variant" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_cell_line _item_description.description " The specific line of cells." # _item.name "_entity_src_nat.pdbx_cell_line" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case HELA # _item_aliases.alias_name "_entity_src_nat.ndb_cell_line" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_atcc _item_description.description " Americal Tissue Culture Collection number." # _item.name "_entity_src_nat.pdbx_atcc" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case 6051 # _item_aliases.alias_name "_entity_src_nat.ndb_atcc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_cellular_location _item_description.description " Identifies the location inside (or outside) the cell." # _item.name "_entity_src_nat.pdbx_cellular_location" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_nat.ndb_cellular_location" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_organ _item_description.description " Organized group of tissues that carries on a specialized function." # _item.name "_entity_src_nat.pdbx_organ" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case KIDNEY # _item_aliases.alias_name "_entity_src_nat.ndb_organ" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_organelle _item_description.description " Organized structure within cell." # _item.name "_entity_src_nat.pdbx_organelle" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case MITOCHONDRIA # _item_aliases.alias_name "_entity_src_nat.ndb_organelle" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_cell _item_description.description " A particular cell type." # _item.name "_entity_src_nat.pdbx_cell" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case BHK-21 # _item_aliases.alias_name "_entity_src_nat.ndb_cell" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_plasmid_name _item_description.description " The plasmid containing the gene." # _item.name "_entity_src_nat.pdbx_plasmid_name" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case pB322 # _item_aliases.alias_name "_entity_src_nat.ndb_plasmid_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_nat.pdbx_plasmid_details _item_description.description " Details about the plasmid." # _item.name "_entity_src_nat.pdbx_plasmid_details" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case "PLC28 DERIVATIVE" # _item_aliases.alias_name "_entity_src_nat.ndb_plasmid_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__exptl_crystal_grow.pdbx_details _item_description.description " Text description of crystal growth procedure." # _item.name "_exptl_crystal_grow.pdbx_details" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code text # _pdbx_item.name "_exptl_crystal_grow.pdbx_details" _pdbx_item.mandatory_code yes # _item_examples.case "PEG 4000, potassium phosphate, magnesium chloride, cacodylate" # _item_aliases.alias_name "_exptl_crystal_grow.rcsb_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__exptl_crystal_grow.pdbx_pH_range _item_description.description ; The range of pH values at which the crystal was grown. Used when a point estimate of pH is not appropriate. ; # _item.name "_exptl_crystal_grow.pdbx_pH_range" _item.category_id exptl_crystal_grow _item.mandatory_code no # _item_type.code line # _item_examples.case "5.6 - 6.4" # _item_aliases.alias_name "_exptl_crystal_grow.rcsb_pH_range" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__exptl_crystal.pdbx_crystal_image_url _item_description.description " The URL for an a file containing the image of crystal." # _item.name "_exptl_crystal.pdbx_crystal_image_url" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_exptl_crystal.rcsb_crystal_image_url" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__exptl_crystal.pdbx_crystal_image_format _item_description.description ; The image format for the file containing the image of crystal specified as an RFC2045/RFC2046 mime type. ; # _item.name "_exptl_crystal.pdbx_crystal_image_format" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case jpeg gif tiff # _item_aliases.alias_name "_exptl_crystal.rcsb_crystal_image_format" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_exptl_crystal_grow_comp _category.description ; Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' to produce the crystal. ; _category.id pdbx_exptl_crystal_grow_comp _category.mandatory_code no # loop_ _category_key.name "_pdbx_exptl_crystal_grow_comp.comp_id" "_pdbx_exptl_crystal_grow_comp.crystal_id" # loop_ _category_group.id inclusive_group exptl_group # _category_examples.detail ; Example 1 - ; _category_examples.case ;loop_ _pdbx_exptl_crystal_grow_comp.crystal_id _pdbx_exptl_crystal_grow_comp.sol_id _pdbx_exptl_crystal_grow_comp.comp_id _pdbx_exptl_crystal_grow_comp.comp_name _pdbx_exptl_crystal_grow_comp.conc _pdbx_exptl_crystal_grow_comp.conc_range _pdbx_exptl_crystal_grow_comp.conc_units 4 'protein' 1 'protein' 25. . 'mg/ml' 4 'protein' 2 'Tris HCl' 20. . 'millimolar' 4 'protein' 3 'NaCl' 0.2 . 'molar' 4 'precipitant' 1 'PEG 4000' 12.5 . 'percent_weight_by_volume' 4 'precipitant' 2 'MES' 0.1 . 'molar' ; # save_ # save__pdbx_exptl_crystal_grow_comp.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; # _item.name "_pdbx_exptl_crystal_grow_comp.crystal_id" _item.category_id pdbx_exptl_crystal_grow_comp _item.mandatory_code yes # _item_linked.child_name "_pdbx_exptl_crystal_grow_comp.crystal_id" _item_linked.parent_name "_exptl_crystal.id" # save_ # save__pdbx_exptl_crystal_grow_comp.comp_id _item_description.description ; The value of _exptl_crystal_grow_comp.comp_id must uniquely identify each item in the PDBX_EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_exptl_crystal_grow_comp.comp_id" _item.category_id pdbx_exptl_crystal_grow_comp _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_exptl_crystal_grow_comp.comp_name _item_description.description " A common name for the component of the solution." # _item.name "_pdbx_exptl_crystal_grow_comp.comp_name" _item.category_id pdbx_exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "protein in buffer" "acetic acid" # save_ # save__pdbx_exptl_crystal_grow_comp.sol_id _item_description.description ; An identifier for the solution to which the given solution component belongs. ; # _item.name "_pdbx_exptl_crystal_grow_comp.sol_id" _item.category_id pdbx_exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # _item_linked.child_name "_pdbx_exptl_crystal_grow_comp.sol_id" _item_linked.parent_name "_pdbx_exptl_crystal_grow_sol.sol_id" # save_ # save__pdbx_exptl_crystal_grow_comp.conc _item_description.description " The concentration value of the solution component." # _item.name "_pdbx_exptl_crystal_grow_comp.conc" _item.category_id pdbx_exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code float # loop_ _item_examples.case 200. 0.1 # save_ # save__pdbx_exptl_crystal_grow_comp.conc_range _item_description.description " The concentration range of the solution component." # _item.name "_pdbx_exptl_crystal_grow_comp.conc_range" _item.category_id pdbx_exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "200. - 230." "0.1 - 0.2" # save_ # save__pdbx_exptl_crystal_grow_comp.conc_units _item_description.description " The concentration units for the solution component." # _item.name "_pdbx_exptl_crystal_grow_comp.conc_units" _item.category_id pdbx_exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case millimolar percent_weight_by_volume milligrams_per_milliliter # loop_ _item_enumeration.value mg/ml g/l ug/ml ug/ul ng/ul molar millimolar micromolar percent percent_weight_by_volume percent_weight_by_weight percent_volume_by_volume percent_volume_by_weight nanomolar # save_ # save_pdbx_exptl_crystal_grow_sol _category.description ; Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record details about the solutions that were 'mixed' to produce the crystal. ; _category.id pdbx_exptl_crystal_grow_sol _category.mandatory_code no # loop_ _category_key.name "_pdbx_exptl_crystal_grow_sol.sol_id" "_pdbx_exptl_crystal_grow_sol.crystal_id" # loop_ _category_group.id inclusive_group exptl_group # _category_examples.detail " Example 1" _category_examples.case ; loop_ _pdbx_exptl_crystal_grow_sol.crystal_id _pdbx_exptl_crystal_grow_sol.sol_id _pdbx_exptl_crystal_grow_sol.volume _pdbx_exptl_crystal_grow_sol.volume_units _pdbx_exptl_crystal_grow_sol.pH 1 'protein' 0.5 'microliter' 7.5 1 'precipitant' 0.5 'microliter' 7.3 1 'reservoir' 0.5 'milliliter' 7.3 ; # save_ # save__pdbx_exptl_crystal_grow_sol.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; # _item.name "_pdbx_exptl_crystal_grow_sol.crystal_id" _item.category_id pdbx_exptl_crystal_grow_sol _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_exptl_crystal_grow_sol.crystal_id" _item_linked.parent_name "_exptl_crystal.id" # save_ # save__pdbx_exptl_crystal_grow_sol.sol_id _item_description.description " An identifier for this solution (e.g. precipitant, reservoir, macromolecule)" # _item.name "_pdbx_exptl_crystal_grow_sol.sol_id" _item.category_id pdbx_exptl_crystal_grow_sol _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value precipitant reservoir macromolecule # save_ # save__pdbx_exptl_crystal_grow_sol.volume _item_description.description " The volume of the solution." # _item.name "_pdbx_exptl_crystal_grow_sol.volume" _item.category_id pdbx_exptl_crystal_grow_sol _item.mandatory_code no # _item_type.code float # loop_ _item_examples.case 200. 0.1 # save_ # save__pdbx_exptl_crystal_grow_sol.volume_units _item_description.description " The volume units of the solution." # _item.name "_pdbx_exptl_crystal_grow_sol.volume_units" _item.category_id pdbx_exptl_crystal_grow_sol _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case milliliter micoliter # loop_ _item_enumeration.value microliter milliliter nanoliter # save_ # save__pdbx_exptl_crystal_grow_sol.pH _item_description.description " The pH of the solution." # _item.name "_pdbx_exptl_crystal_grow_sol.pH" _item.category_id pdbx_exptl_crystal_grow_sol _item.mandatory_code no # _item_type.code float # _item_examples.case 7.2 # save_ # save_pdbx_exptl_crystal_cryo_treatment _category.description ; Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category record details cryogenic treatments applied to this crystal. ; _category.id pdbx_exptl_crystal_cryo_treatment _category.mandatory_code no # _category_key.name "_pdbx_exptl_crystal_cryo_treatment.crystal_id" # loop_ _category_group.id inclusive_group exptl_group # _category_examples.detail " Example 1" _category_examples.case ; _pdbx_exptl_crystal_cryo_treatment.crystal_id 4 _pdbx_exptl_crystal_cryo_treatment.final_solution_details ; 25% (v/v) glycerol in precipitant solution ; _pdbx_exptl_crystal_cryo_treatment.soaking_details ; A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant, transiting to 20% (v/v) glycerol, and finally to 25% glycerol ; _pdbx_exptl_crystal_cryo_treatment.cooling_details ; Direct immersion in liquid nitrogen ; _pdbx_exptl_crystal_cryo_treatment.annealing_details ? ; # save_ # save__pdbx_exptl_crystal_cryo_treatment.crystal_id _item_description.description ; This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category. ; # _item.name "_pdbx_exptl_crystal_cryo_treatment.crystal_id" _item.category_id pdbx_exptl_crystal_cryo_treatment _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_exptl_crystal_cryo_treatment.crystal_id" _item_linked.parent_name "_exptl_crystal.id" # save_ # save__pdbx_exptl_crystal_cryo_treatment.final_solution_details _item_description.description " Details of the final solution used in the treatment of this crystal" # _item.name "_pdbx_exptl_crystal_cryo_treatment.final_solution_details" _item.category_id pdbx_exptl_crystal_cryo_treatment _item.mandatory_code no # _item_type.code text # _item_examples.case " 25% (v/v) glycerol in precipitant solution" # save_ # save__pdbx_exptl_crystal_cryo_treatment.soaking_details _item_description.description " Details of the soaking treatment applied to this crystal." # _item.name "_pdbx_exptl_crystal_cryo_treatment.soaking_details" _item.category_id pdbx_exptl_crystal_cryo_treatment _item.mandatory_code no # _item_type.code text # _item_examples.case ; A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant, transiting to 20% (v/v) glycerol, and finally to 25% glycerol ; # save_ # save__pdbx_exptl_crystal_cryo_treatment.cooling_details _item_description.description " Details of the cooling treatment applied to this crystal." # _item.name "_pdbx_exptl_crystal_cryo_treatment.cooling_details" _item.category_id pdbx_exptl_crystal_cryo_treatment _item.mandatory_code no # _item_type.code text # _item_examples.case " Direct immersion in liquid nitrogen" # save_ # save__pdbx_exptl_crystal_cryo_treatment.annealing_details _item_description.description " Details of the annealing treatment applied to this crystal." # _item.name "_pdbx_exptl_crystal_cryo_treatment.annealing_details" _item.category_id pdbx_exptl_crystal_cryo_treatment _item.mandatory_code no # _item_type.code text # _item_examples.case ; 10 sec interruption of cold stream with plastic ruler. Performed twice. ; # save_ # save__geom_angle.pdbx_atom_site_PDB_ins_code_1 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_1" _item.category_id geom_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_angle.pdbx_atom_site_PDB_ins_code_2 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_2" _item.category_id geom_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_angle.pdbx_atom_site_PDB_ins_code_3 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_angle.pdbx_atom_site_PDB_ins_code_3" _item.category_id geom_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_angle.pdbx_atom_site_PDB_ins_code_3" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_angle.ndb_atom_site_PDB_ins_code_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_angle.pdbx_PDB_model_num _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num" # _item.name "_geom_angle.pdbx_PDB_model_num" _item.category_id geom_angle _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_geom_angle.pdbx_PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_geom_angle.ndb_model_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_bond.pdbx_atom_site_PDB_ins_code_1 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_bond.pdbx_atom_site_PDB_ins_code_1" _item.category_id geom_bond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_bond.pdbx_atom_site_PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_bond.ndb_atom_site_PDB_ins_code_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_bond.pdbx_atom_site_PDB_ins_code_2 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_bond.pdbx_atom_site_PDB_ins_code_2" _item.category_id geom_bond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_bond.pdbx_atom_site_PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_bond.ndb_atom_site_PDB_ins_code_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_bond.pdbx_PDB_model_num _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num" # _item.name "_geom_bond.pdbx_PDB_model_num" _item.category_id geom_bond _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_geom_bond.pdbx_PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_geom_bond.ndb_model_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_contact.pdbx_atom_site_PDB_ins_code_1 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_contact.pdbx_atom_site_PDB_ins_code_1" _item.category_id geom_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_contact.pdbx_atom_site_PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_contact.ndb_atom_site_PDB_ins_code_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_contact.pdbx_atom_site_PDB_ins_code_2 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_contact.pdbx_atom_site_PDB_ins_code_2" _item.category_id geom_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_contact.pdbx_atom_site_PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_contact.ndb_atom_site_PDB_ins_code_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_contact.pdbx_PDB_model_num _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num" # _item.name "_geom_contact.pdbx_PDB_model_num" _item.category_id geom_contact _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_geom_contact.pdbx_PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_geom_contact.ndb_model_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_torsion.pdbx_atom_site_PDB_ins_code_1 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_1" _item.category_id geom_torsion _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_torsion.pdbx_atom_site_PDB_ins_code_2 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_2" _item.category_id geom_torsion _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_torsion.pdbx_atom_site_PDB_ins_code_3 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_3" _item.category_id geom_torsion _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_3" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_torsion.pdbx_atom_site_PDB_ins_code_4 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_geom_torsion.pdbx_atom_site_PDB_ins_code_4" _item.category_id geom_torsion _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_geom_torsion.pdbx_atom_site_PDB_ins_code_4" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_geom_torsion.ndb_atom_site_PDB_ins_code_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__geom_torsion.pdbx_PDB_model_num _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num" # _item.name "_geom_torsion.pdbx_PDB_model_num" _item.category_id geom_torsion _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_geom_torsion.pdbx_PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_geom_torsion.ndb_model_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_ls_sigma_I _item_description.description " Data cutoff (SIGMA(I))" # _item.name "_refine.pdbx_ls_sigma_I" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refine.ndb_ls_sigma_I" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_ls_sigma_F _item_description.description " Data cutoff (SIGMA(F))" # _item.name "_refine.pdbx_ls_sigma_F" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refine.ndb_ls_sigma_F" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item.name "_refine.pdbx_ls_sigma_F" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine.pdbx_ls_sigma_F" _pdbx_item_description.description "Data cutoff on amplitude" # save_ # save__refine.pdbx_ls_sigma_Fsqd _item_description.description " Data cutoff (SIGMA(F^2))" # _item.name "_refine.pdbx_ls_sigma_Fsqd" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine.pdbx_data_cutoff_high_absF _item_description.description ' Value of F at "high end" of data cutoff.' # _item.name "_refine.pdbx_data_cutoff_high_absF" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_examples.case 17600 # _pdbx_item_description.name "_refine.pdbx_data_cutoff_high_absF" _pdbx_item_description.description 'Value of F at "high end" of data cutoff' # _item_aliases.alias_name "_refine.ndb_data_cutoff_high_absF" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_data_cutoff_high_rms_absF _item_description.description " Value of RMS |F| used as high data cutoff." # _item.name "_refine.pdbx_data_cutoff_high_rms_absF" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_examples.case 205.1 # _item_aliases.alias_name "_refine.rcsb_data_cutoff_high_rms_absF" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_data_cutoff_low_absF _item_description.description ' Value of F at "low end" of data cutoff.' # _item.name "_refine.pdbx_data_cutoff_low_absF" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_examples.case 0.30 # _pdbx_item_description.name "_refine.pdbx_data_cutoff_low_absF" _pdbx_item_description.description 'Value of F at "low end" of data cutoff' # _item_aliases.alias_name "_refine.ndb_data_cutoff_low_absF" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_isotropic_thermal_model _item_description.description ; Whether the structure was refined with indvidual isotropic, anisotropic or overall temperature factor. ; # _item.name "_refine.pdbx_isotropic_thermal_model" _item.category_id refine _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Isotropic Overall # _item_aliases.alias_name "_refine.ndb_isotropic_thermal_model" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_ls_cross_valid_method _item_description.description ; Whether the cross validataion method was used through out or only at the end. ; # _item.name "_refine.pdbx_ls_cross_valid_method" _item.category_id refine _item.mandatory_code no # _pdbx_item.name "_refine.pdbx_ls_cross_valid_method" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_refine.pdbx_ls_cross_valid_method" _pdbx_item_description.description "Whether the cross validataion method was used through out or only at the end" # _item_type.code text # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_refine.pdbx_ls_cross_valid_method" "FREE R-VALUE" . "_refine.pdbx_ls_cross_valid_method" THROUGHOUT . "_refine.pdbx_ls_cross_valid_method" NONE . # _item_examples.case "FREE R-VALUE" # _item_aliases.alias_name "_refine.ndb_ls_cross_valid_method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_method_to_determine_struct _item_description.description " Method(s) used to determine the structure." # _item.name "_refine.pdbx_method_to_determine_struct" _item.category_id refine _item.mandatory_code no # _item_type.code text # _pdbx_item.name "_refine.pdbx_method_to_determine_struct" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_refine.pdbx_method_to_determine_struct" _pdbx_item_description.description "Method(s) used to determine the structure" # loop_ _item_examples.case _item_examples.detail "AB INITIO PHASING" ? DM "Direct Methods" "ISAS " "Iterative Single wavelength Anomalous Scattering" ISIR "Iterative Single Isomorphous Replacement" ISIRAS "Iterative Single Isomorphous Replacement with Anomalous Scattering" MAD "Multi wavelength Anomalous Diffraction" MIR "Multiple Isomorphous Replacement" MIRAS "Multiple Isomorphous Replacement with Anomalous Scattering" MR "Molecular Replacement" SIR "Single Isomorphous Replacement" SIRAS "Single Isomorphous Replacement with Anomalous Scattering" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_refine.pdbx_method_to_determine_struct" "AB INITIO PHASING" . "_refine.pdbx_method_to_determine_struct" "FOURIER SYNTHESIS" . "_refine.pdbx_method_to_determine_struct" MAD . "_refine.pdbx_method_to_determine_struct" MIR . "_refine.pdbx_method_to_determine_struct" MIRAS . "_refine.pdbx_method_to_determine_struct" "MOLECULAR REPLACEMENT" . "_refine.pdbx_method_to_determine_struct" SAD . "_refine.pdbx_method_to_determine_struct" SIR . "_refine.pdbx_method_to_determine_struct" SIRAS . # _item_aliases.alias_name "_refine.ndb_method_to_determine_struct" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_starting_model _item_description.description ; Starting model for refinement. Starting model for molecular replacement should refer to a previous structure or experiment. ; # _item.name "_refine.pdbx_starting_model" _item.category_id refine _item.mandatory_code no # _item_type.code text # _item_examples.case BDL001 # _item_aliases.alias_name "_refine.ndb_starting_model" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_description.name "_refine.pdbx_starting_model" _pdbx_item_description.description "Starting model for refinement. Starting model for molecular replacement should refer to a previous structure or experiment" # _pdbx_item_examples.name "_refine.pdbx_starting_model" _pdbx_item_examples.case "1XYZ, 2XYZ" _pdbx_item_examples.detail . # save_ # save__refine.pdbx_stereochemistry_target_values _item_description.description " Stereochemistry target values used in refinement." # _item.name "_refine.pdbx_stereochemistry_target_values" _item.category_id refine _item.mandatory_code no # _item_type.code text # _pdbx_item_description.name "_refine.pdbx_stereochemistry_target_values" _pdbx_item_description.description "Stereochemistry target values used in refinement" # _item_aliases.alias_name "_refine.ndb_stereochemistry_target_values" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_R_Free_selection_details _item_description.description ; Details of the manner in which the cross validation reflections were selected. ; # _item.name "_refine.pdbx_R_Free_selection_details" _item.category_id refine _item.mandatory_code no # _item_type.code text # _item_examples.case "Random selection" # _pdbx_item.name "_refine.pdbx_R_Free_selection_details" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine.pdbx_R_Free_selection_details" _pdbx_item_description.description "Details of the manner in which the cross validation reflections were selected" # _item_aliases.alias_name "_refine.ndb_R_Free_selection_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_stereochem_target_val_spec_case _item_description.description ; Special case of stereochemistry target values used in SHELXL refinement. ; # _item.name "_refine.pdbx_stereochem_target_val_spec_case" _item.category_id refine _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_refine.ndb_stereochem_target_val_spec_case" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_hist.pdbx_number_residues_total _item_description.description " Total number of polymer residues included in refinement." # _item.name "_refine_hist.pdbx_number_residues_total" _item.category_id refine_hist _item.mandatory_code no # _item_type.code int # save_ # save__refine_hist.pdbx_B_iso_mean_ligand _item_description.description " Mean isotropic B-value for ligand molecules included in refinement." # _item.name "_refine_hist.pdbx_B_iso_mean_ligand" _item.category_id refine_hist _item.mandatory_code no # _item_type.code float # save_ # save__refine_hist.pdbx_B_iso_mean_solvent _item_description.description " Mean isotropic B-value for solvent molecules included in refinement." # _item.name "_refine_hist.pdbx_B_iso_mean_solvent" _item.category_id refine_hist _item.mandatory_code no # _item_type.code float # save_ # save__refine_hist.pdbx_number_atoms_protein _item_description.description " Number of protein atoms included in refinement" # _item.name "_refine_hist.pdbx_number_atoms_protein" _item.category_id refine_hist _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_protein" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_hist.pdbx_number_atoms_nucleic_acid _item_description.description " Number of nucleic atoms included in refinement" # _item.name "_refine_hist.pdbx_number_atoms_nucleic_acid" _item.category_id refine_hist _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_nucleic_acid" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_hist.pdbx_number_atoms_ligand _item_description.description " Number of ligand atoms included in refinement" # _item.name "_refine_hist.pdbx_number_atoms_ligand" _item.category_id refine_hist _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_ligand" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_hist.pdbx_number_atoms_lipid _item_description.description " Number of lipid atoms included in refinement" # _item.name "_refine_hist.pdbx_number_atoms_lipid" _item.category_id refine_hist _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_lipid" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_hist.pdbx_number_atoms_carb _item_description.description " Number of carbohydrate atoms included in refinement" # _item.name "_refine_hist.pdbx_number_atoms_carb" _item.category_id refine_hist _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_carb" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_hist.pdbx_pseudo_atom_details _item_description.description " Details of pseduo atoms used to model unexplained density" # _item.name "_refine_hist.pdbx_pseudo_atom_details" _item.category_id refine_hist _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_refine_hist.rcsb_pseudo_atom_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_ls_shell.pdbx_total_number_of_bins_used _item_description.description " Total number of bins used." # _item.name "_refine_ls_shell.pdbx_total_number_of_bins_used" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code int # _pdbx_item_description.name "_refine_ls_shell.pdbx_total_number_of_bins_used" _pdbx_item_description.description "Total number of resolution intervals used to split the data used in refinement" # _item_aliases.alias_name "_refine_ls_shell.ndb_total_number_of_bins_used" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refln.pdbx_F_calc_part_solvent _item_description.description ; The calculated value of the structure factor in arbitrary units reflecting only the contribution of the solvent model. ; # _item.name "_refln.pdbx_F_calc_part_solvent" _item.category_id refln _item.mandatory_code no # _item_type.code float # _item_units.code arbitrary # _item_aliases.alias_name "_refln.rcsb_F_calc_part_solvent" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refln.pdbx_phase_calc_part_solvent _item_description.description ; The calculated structure-factor phase in degrees reflecting only the contribution of the solvent model. ; # _item.name "_refln.pdbx_phase_calc_part_solvent" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln.rcsb_phase_calc_part_solvent" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_type.code float # _item_units.code degrees # save_ # save__refln.pdbx_F_calc_with_solvent _item_description.description ; The calculated value of the structure factor in arbitrary units including the contribution of the solvent model. ; # _item.name "_refln.pdbx_F_calc_with_solvent" _item.category_id refln _item.mandatory_code no # _item_type.code float # _item_units.code arbitrary # _item_aliases.alias_name "_refln.rcsb_F_calc_with_solvent" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refln.pdbx_phase_calc_with_solvent _item_description.description ; The calculated structure-factor phase in degrees including the contribution of the solvent model. ; # _item.name "_refln.pdbx_phase_calc_with_solvent" _item.category_id refln _item.mandatory_code no # _item_aliases.alias_name "_refln.rcsb_phase_calc_with_solvent" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_type.code float # _item_units.code degrees # save_ # save__reflns.pdbx_redundancy _item_description.description " Overall redundancy for this data set." # _item.name "_reflns.pdbx_redundancy" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _pdbx_item.name "_reflns.pdbx_redundancy" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_reflns.pdbx_redundancy" _pdbx_item_description.description "Overall reduncancy of the data collection" # _item_aliases.alias_name "_reflns.ndb_redundancy" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_range.maximum . _item_range.minimum 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.pdbx_redundancy" 1 1 "_reflns.pdbx_redundancy" 1 20 "_reflns.pdbx_redundancy" 20 20 # save_ # save__reflns.pdbx_netI_over_av_sigmaI _item_description.description ; The ratio of the average intensity to the average uncertainty, /. ; # _item.name "_reflns.pdbx_netI_over_av_sigmaI" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _pdbx_item_description.name "_reflns.pdbx_netI_over_av_sigmaI" _pdbx_item_description.description "The ratio of the average intensity to the average uncertainty, average(I)/average(sigma(I))" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.pdbx_netI_over_av_sigmaI" 0.05 0.05 "_reflns.pdbx_netI_over_av_sigmaI" 0.05 50 "_reflns.pdbx_netI_over_av_sigmaI" 50 50 # _item_aliases.alias_name "_reflns.ndb_netI_over_av_sigmaI" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__reflns.pdbx_netI_over_sigmaI _item_description.description ; The mean of the ratio of the intensities to their standard uncertainties, . ; # _item.name "_reflns.pdbx_netI_over_sigmaI" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _pdbx_item.name "_reflns.pdbx_netI_over_sigmaI" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_reflns.pdbx_netI_over_sigmaI" _pdbx_item_description.description "The overall average(I/sigma(I)) of data collection" # _item_aliases.alias_name "_reflns.ndb_netI_over_sigmaI" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__reflns.pdbx_res_netI_over_av_sigmaI_2 _item_description.description " Resolution (angstrom) for reflections with / = 2." # _item.name "_reflns.pdbx_res_netI_over_av_sigmaI_2" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__reflns.pdbx_res_netI_over_sigmaI_2 _item_description.description " Resolution (angstroms) for reflections with = 2." # _item.name "_reflns.pdbx_res_netI_over_sigmaI_2" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__reflns.pdbx_chi_squared _item_description.description " Overall Chi-squared statistic." # _item.name "_reflns.pdbx_chi_squared" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_reflns.rcsb_chi_squared" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__reflns.pdbx_scaling_rejects _item_description.description " Number of reflections rejected in scaling operations." # _item.name "_reflns.pdbx_scaling_rejects" _item.category_id reflns _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_reflns.rcsb_scaling_rejects" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__reflns.pdbx_d_res_high_opt _item_description.description ; The highest optical resolution for this reflection data set as determined by computational method _reflns.pdbx_d_res_opt_method. ; # _item.name "_reflns.pdbx_d_res_high_opt" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns.rcsb_d_res_high_opt" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_examples.case 1.2 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__reflns.pdbx_d_res_low_opt _item_description.description ; The lowest optical resolution for this reflection data set as determined by computational method _reflns.pdbx_d_res_opt_method. ; # _item.name "_reflns.pdbx_d_res_low_opt" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns.rcsb_d_res_low_opt" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_examples.case 20.5 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__reflns.pdbx_d_res_opt_method _item_description.description ; The computational method used to determine the optical resolution limits _reflns.pdbx_d_res_high_opt and _reflns.pdbx_d_res_low_opt. ; # _item.name "_reflns.pdbx_d_res_opt_method" _item.category_id reflns _item.mandatory_code no # _item_aliases.alias_name "_reflns.rcsb_d_res_opt_method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_examples.case SFCHECK # _item_type.code text # save_ # save__reflns_shell.pdbx_redundancy _item_description.description " Redundancy for the current shell." # _item.name "_reflns_shell.pdbx_redundancy" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _pdbx_item.name "_reflns_shell.pdbx_redundancy" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_reflns_shell.pdbx_redundancy" _pdbx_item_description.description "The redundancy of data collected in this resolution shell" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.pdbx_redundancy" 1 1 "_reflns_shell.pdbx_redundancy" 1 15 "_reflns_shell.pdbx_redundancy" 15 15 # _item_aliases.alias_name "_reflns_shell.ndb_redundancy" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__reflns_shell.pdbx_chi_squared _item_description.description " Chi-squared statistic for this resolution shell." # _item.name "_reflns_shell.pdbx_chi_squared" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_reflns_shell.rcsb_chi_squared" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__reflns_shell.pdbx_netI_over_sigmaI_all _item_description.description ; The mean of the ratio of the intensities to their standard uncertainties of all reflections in the resolution shell. _reflns_shell.pdbx_netI_over_sigmaI_all = ; # _item.name "_reflns_shell.pdbx_netI_over_sigmaI_all" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # save_ # save__reflns_shell.pdbx_netI_over_sigmaI_obs _item_description.description ; The mean of the ratio of the intensities to their standard uncertainties of observed reflections (see _reflns.observed_criterion) in the resolution shell. _reflns_shell.pdbx_netI_over_sigmaI_obs = ; # _item.name "_reflns_shell.pdbx_netI_over_sigmaI_obs" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # save_ # save__struct.pdbx_descriptor _item_description.description ; An automatically generated descriptor for an NDB structure or the unstructured content of the PDB COMPND record. ; # _item.name "_struct.pdbx_descriptor" _item.category_id struct _item.mandatory_code no # _item_type.code text # _item_examples.case ; 5'-D(*CP*GP*CP*(HYD)AP*AP*AP*TP*TP*TP*GP*CP*G)-3' ; # _item_aliases.alias_name "_struct.ndb_descriptor" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct.pdbx_descriptor" # save_ # save__struct.pdbx_model_details _item_description.description ; Text description of the methodology which produced this model structure. ; # _item.name "_struct.pdbx_model_details" _item.category_id struct _item.mandatory_code no # _item_type.code text # _item_examples.case ; This model was produced from a 10 nanosecond Amber/MD simulation starting from PDB structure ID 1ABC. ; # _item_aliases.alias_name "_struct.rcsb_model_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct.pdbx_formula_weight _item_description.description ; Estimated formula mass in daltons of the deposited structure assembly. ; # _item.name "_struct.pdbx_formula_weight" _item.category_id struct _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__struct.pdbx_formula_weight_method _item_description.description " Method used to determine _struct.pdbx_formula_weight." # _item.name "_struct.pdbx_formula_weight_method" _item.category_id struct _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "MASS SPEC" CALCULATION # save_ # save__struct_asym.pdbx_modified _item_description.description " This data item indicates whether the structural elements are modified." # _item.name "_struct_asym.pdbx_modified" _item.category_id struct_asym _item.mandatory_code no # _item_type.code text # _item_examples.case y # _item_aliases.alias_name "_struct_asym.ndb_modified" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_asym.pdbx_blank_PDB_chainid_flag _item_description.description ; A flag indicating that this entity was originally labeled with a blank PDB chain id. ; # _item.name "_struct_asym.pdbx_blank_PDB_chainid_flag" _item.category_id struct_asym _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_aliases.alias_name "_struct_asym.rcsb_blank_PDB_chainid_flag" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_biol.pdbx_parent_biol_id _item_description.description ; An identifier for the parent biological assembly if this biological unit is part of a complex assembly. ; # _item.name "_struct_biol.pdbx_parent_biol_id" _item.category_id struct_biol _item.mandatory_code no # _item_type.code line # _item_linked.child_name "_struct_biol.pdbx_parent_biol_id" _item_linked.parent_name "_struct_biol.id" # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_struct_biol.rcsb_parent_biol_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_biol.pdbx_formula_weight _item_description.description ; Estimated formula mass in daltons of the biological assembly. ; # _item.name "_struct_biol.pdbx_formula_weight" _item.category_id struct_biol _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__struct_biol.pdbx_formula_weight_method _item_description.description " Method used to determine _struct_biol.pdbx_formula_weight." # _item.name "_struct_biol.pdbx_formula_weight_method" _item.category_id struct_biol _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "MASS SPEC" CALCULATION # save_ # save__struct_biol_gen.pdbx_full_symmetry_operation _item_description.description ; This item expresses category _struct_biol_gen.symmetry on an X, Y and Z basis. ; # _item.name "_struct_biol_gen.pdbx_full_symmetry_operation" _item.category_id struct_biol_gen _item.mandatory_code no # _item_type.code code # _item_examples.case "-X, Y+1/2, -Z" # _item_aliases.alias_name "_struct_biol_gen.ndb_full_symmetry_operation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_biol_gen.pdbx_PDB_order _item_description.description ; An ordering index used to reproduce the presentation of chain order in the original PDB format data files. ; # _item.name "_struct_biol_gen.pdbx_PDB_order" _item.category_id struct_biol_gen _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_struct_biol_gen.rcsb_pdb_order" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conf.pdbx_beg_PDB_ins_code _item_description.description ; A component of the identifier for the residue at which the conformation segment starts. ; # _item.name "_struct_conf.pdbx_beg_PDB_ins_code" _item.category_id struct_conf _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_conf.pdbx_beg_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_conf.ndb_beg_label_ins_code_pdb" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conf.pdbx_end_PDB_ins_code _item_description.description ; A component of the identifier for the residue at which the conformation segment ends. ; # _item.name "_struct_conf.pdbx_end_PDB_ins_code" _item.category_id struct_conf _item.mandatory_code no # _item_linked.child_name "_struct_conf.pdbx_end_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_conf.ndb_end_label_ins_code_pdb" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conf.pdbx_PDB_helix_class _item_description.description ; This item is a place holder for the helix class used in the PDB HELIX record. ; # _item.name "_struct_conf.pdbx_PDB_helix_class" _item.category_id struct_conf _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_struct_conf.ndb_helix_class_pdb" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conf.pdbx_PDB_helix_length _item_description.description ; A placeholder for the lengths of the helix of the PDB HELIX record. ; # _item.name "_struct_conf.pdbx_PDB_helix_length" _item.category_id struct_conf _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_struct_conf.ndb_length" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conf.pdbx_PDB_helix_id _item_description.description ; A placeholder for the helix identifier of the PDB HELIX record. ; # _item.name "_struct_conf.pdbx_PDB_helix_id" _item.category_id struct_conf _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_conf.pdb_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr1_PDB_ins_code _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr1_PDB_ins_code" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_linked.child_name "_struct_conn.pdbx_ptnr1_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_conn.ndb_ptnr1_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr1_auth_alt_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr1_auth_alt_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_struct_conn.pdbx_ptnr1_auth_alt_id" _item_linked.parent_name "_atom_site.pdbx_auth_alt_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr1_auth_alt_loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr1_label_alt_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr1_label_alt_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_struct_conn.pdbx_ptnr1_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr1_label_alt_loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr1_standard_comp_id _item_description.description ; A placeholder for the standard residue name found in the MODRES record of a PDB file. ; # _item.name "_struct_conn.pdbx_ptnr1_standard_comp_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A T C G GLY ALA MET # _item_aliases.alias_name "_struct_conn.ndb_ptnr1_standard_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr2_PDB_ins_code _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr2_PDB_ins_code" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_linked.child_name "_struct_conn.pdbx_ptnr2_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_conn.ndb_ptnr2_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr2_auth_alt_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr2_auth_alt_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_struct_conn.pdbx_ptnr2_auth_alt_id" _item_linked.parent_name "_atom_site.pdbx_auth_alt_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr2_auth_alt_loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr2_label_alt_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr2_label_alt_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_struct_conn.pdbx_ptnr2_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr2_label_alt_loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_auth_alt_id _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_auth_alt_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_alt_id" _item_linked.parent_name "_atom_site.pdbx_auth_alt_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_alt_loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_auth_asym_id _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_auth_asym_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B C # _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_auth_atom_id _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_auth_atom_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code atcode # _item_examples.case O5* # _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_auth_comp_id _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_auth_comp_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A T C G GLY ALA MET # _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_PDB_ins_code _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_PDB_ins_code" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_linked.child_name "_struct_conn.pdbx_ptnr3_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_auth_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_auth_seq_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # _item_examples.case 12 # _item_linked.child_name "_struct_conn.pdbx_ptnr3_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_label_alt_id _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_label_alt_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_alt_loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_label_asym_id _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_label_asym_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B C # _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_label_atom_id _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_label_atom_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code atcode # _item_examples.case O5* # _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_label_comp_id _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_label_comp_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case A T C G GLY ALA MET # _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_ptnr3_label_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_label_seq_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code int # _item_examples.case 12 # _item_linked.child_name "_struct_conn.pdbx_ptnr3_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_conn.pdbx_PDB_id _item_description.description ; A placeholder for the PDB id in the case the category is used to hold the information of the MODRES record of a PDB file. ; # _item.name "_struct_conn.pdbx_PDB_id" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # _item_examples.case 1ABC # _item_aliases.alias_name "_struct_conn.ndb_PDB_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_keywords.pdbx_keywords _item_description.description " Terms characterizing the macromolecular structure." # _item.name "_struct_keywords.pdbx_keywords" _item.category_id struct_keywords _item.mandatory_code no # _pdbx_item.name "_struct_keywords.pdbx_keywords" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case DNA RNA T-RNA DNA/RNA RIBOZYME PROTEIN/DNA PROTEIN/RNA "PEPTIDE NUCLEIC ACID" "PEPTIDE NUCLEIC ACID/DNA" "DNA-BINDING PROTEIN" "RNA-BINDING PROTEIN" # _item_aliases.alias_name "_struct_keywords.ndb_keywords" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_struct_keywords.pdbx_keywords" ALLERGEN . "_struct_keywords.pdbx_keywords" ANTIBIOTIC . "_struct_keywords.pdbx_keywords" "ANTIFREEZE PROTEIN" . "_struct_keywords.pdbx_keywords" "ANTIFUNGAL PROTEIN" . "_struct_keywords.pdbx_keywords" "ANTIMICROBIAL PROTEIN" . "_struct_keywords.pdbx_keywords" ANTITOXIN . "_struct_keywords.pdbx_keywords" "ANTITUMOR PROTEIN" . "_struct_keywords.pdbx_keywords" "ANTIVIRAL PROTEIN" . "_struct_keywords.pdbx_keywords" APOPTOSIS . "_struct_keywords.pdbx_keywords" ATTRACTANT . "_struct_keywords.pdbx_keywords" "BIOSYNTHETIC PROTEIN" . "_struct_keywords.pdbx_keywords" "BLOOD CLOTTING" . "_struct_keywords.pdbx_keywords" CARBOHYDRATE . "_struct_keywords.pdbx_keywords" "CELL ADHESION" . "_struct_keywords.pdbx_keywords" "CELL CYCLE" . "_struct_keywords.pdbx_keywords" "CELL INVASION" . "_struct_keywords.pdbx_keywords" CHAPERONE . "_struct_keywords.pdbx_keywords" "CHOLINE-BINDING PROTEIN" . "_struct_keywords.pdbx_keywords" "CIRCADIAN CLOCK PROTEIN" . "_struct_keywords.pdbx_keywords" "CONTRACTILE PROTEIN" . "_struct_keywords.pdbx_keywords" CYTOKINE . "_struct_keywords.pdbx_keywords" "CYTOSOLIC PROTEIN" . "_struct_keywords.pdbx_keywords" "DE NOVO PROTEIN" . "_struct_keywords.pdbx_keywords" DNA . "_struct_keywords.pdbx_keywords" "DNA BINDING PROTEIN" . "_struct_keywords.pdbx_keywords" "DNA-RNA HYBRID" . "_struct_keywords.pdbx_keywords" "ELECTRON TRANSPORT" . "_struct_keywords.pdbx_keywords" ENDOCYTOSIS . "_struct_keywords.pdbx_keywords" EXOCYTOSIS . "_struct_keywords.pdbx_keywords" FLAVOPROTEIN . "_struct_keywords.pdbx_keywords" "FLUORESCENT PROTEIN" . "_struct_keywords.pdbx_keywords" "GENE REGULATION" . "_struct_keywords.pdbx_keywords" HORMONE . "_struct_keywords.pdbx_keywords" HYDROLASE . "_struct_keywords.pdbx_keywords" "IMMUNE SYSTEM" . "_struct_keywords.pdbx_keywords" IMMUNOSUPPRESSANT . "_struct_keywords.pdbx_keywords" ISOMERASE . "_struct_keywords.pdbx_keywords" LIGASE . "_struct_keywords.pdbx_keywords" "LIPID BINDING PROTEIN" . "_struct_keywords.pdbx_keywords" "LIPID TRANSPORT" . "_struct_keywords.pdbx_keywords" "LUMINESCENT PROTEIN" . "_struct_keywords.pdbx_keywords" LYASE . "_struct_keywords.pdbx_keywords" "MEMBRANE PROTEIN" . "_struct_keywords.pdbx_keywords" "METAL BINDING PROTEIN" . "_struct_keywords.pdbx_keywords" "METAL TRANSPORT" . "_struct_keywords.pdbx_keywords" "MOTOR PROTEIN" . "_struct_keywords.pdbx_keywords" NEUROPEPTIDE . "_struct_keywords.pdbx_keywords" "NUCLEAR PROTEIN" . "_struct_keywords.pdbx_keywords" ONCOPROTEIN . "_struct_keywords.pdbx_keywords" OXIDOREDUCTASE . "_struct_keywords.pdbx_keywords" "OXYGEN BINDING" . "_struct_keywords.pdbx_keywords" "OXYGEN STORAGE" . "_struct_keywords.pdbx_keywords" "OXYGEN TRANSPORT" . "_struct_keywords.pdbx_keywords" "PEPTIDE BINDING PROTEIN" . "_struct_keywords.pdbx_keywords" PHOTOSYNTHESIS . "_struct_keywords.pdbx_keywords" "PLANT PROTEIN" . "_struct_keywords.pdbx_keywords" "PROTEIN BINDING" . "_struct_keywords.pdbx_keywords" "PROTEIN FIBRIL" . "_struct_keywords.pdbx_keywords" "PROTEIN TRANSPORT" . "_struct_keywords.pdbx_keywords" "PROTON TRANSPORT" . "_struct_keywords.pdbx_keywords" RECOMBINATION . "_struct_keywords.pdbx_keywords" REPLICATION . "_struct_keywords.pdbx_keywords" "RIBOSOMAL PROTEIN" . "_struct_keywords.pdbx_keywords" RIBOSOME . "_struct_keywords.pdbx_keywords" RNA . "_struct_keywords.pdbx_keywords" "RNA BINDING PROTEIN" . "_struct_keywords.pdbx_keywords" "SIGNALING PROTEIN" . "_struct_keywords.pdbx_keywords" SPLICING . "_struct_keywords.pdbx_keywords" "STRUCTURAL GENOMICS" . "_struct_keywords.pdbx_keywords" "STRUCTURAL PROTEIN" . "_struct_keywords.pdbx_keywords" "SURFACTANT PROTEIN" . "_struct_keywords.pdbx_keywords" "SUGAR BINDING PROTEIN" . "_struct_keywords.pdbx_keywords" TOXIN . "_struct_keywords.pdbx_keywords" TRANSCRIPTION . "_struct_keywords.pdbx_keywords" TRANSFERASE . "_struct_keywords.pdbx_keywords" TRANSLATION . "_struct_keywords.pdbx_keywords" TRANSLOCASE . "_struct_keywords.pdbx_keywords" "TRANSPORT PROTEIN" . "_struct_keywords.pdbx_keywords" "UNKNOWN FUNCTION" . "_struct_keywords.pdbx_keywords" "VIRAL PROTEIN" . "_struct_keywords.pdbx_keywords" VIRUS . "_struct_keywords.pdbx_keywords" "VIRUS LIKE PARTICLE" . # save_ # save__struct_mon_prot_cis.pdbx_auth_asym_id_2 _item_description.description " Pointer to _atom_site.auth_asym_id." # _item.name "_struct_mon_prot_cis.pdbx_auth_asym_id_2" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_auth_comp_id_2 _item_description.description " Pointer to _atom_site.auth_comp_id." # _item.name "_struct_mon_prot_cis.pdbx_auth_comp_id_2" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_auth_seq_id_2 _item_description.description " Pointer to _atom_site.auth_seq_id" # _item.name "_struct_mon_prot_cis.pdbx_auth_seq_id_2" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_mon_prot_cis.pdbx_auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_label_asym_id_2 _item_description.description " Pointer to _atom_site.label_asym_id." # _item.name "_struct_mon_prot_cis.pdbx_label_asym_id_2" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_asym_id_2" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_label_comp_id_2 _item_description.description " Pointer to _atom_site.label_comp_id." # _item.name "_struct_mon_prot_cis.pdbx_label_comp_id_2" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_comp_id_2" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_label_seq_id_2 _item_description.description " Pointer to _atom_site.label_seq_id" # _item.name "_struct_mon_prot_cis.pdbx_label_seq_id_2" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_struct_mon_prot_cis.pdbx_label_seq_id_2" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_PDB_ins_code _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code" # _item.name "_struct_mon_prot_cis.pdbx_PDB_ins_code" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_PDB_ins_code_2 _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code" # _item.name "_struct_mon_prot_cis.pdbx_PDB_ins_code_2" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_label_ins_code_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_PDB_model_num _item_description.description " Pointer to _atom_site.pdbx_PDB_model_num" # _item.name "_struct_mon_prot_cis.pdbx_PDB_model_num" _item.category_id struct_mon_prot_cis _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_struct_mon_prot_cis.pdbx_PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_model_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_omega_angle _item_description.description " omega torsion angle" # _item.name "_struct_mon_prot_cis.pdbx_omega_angle" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_omega_angle" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_mon_prot_cis.pdbx_id _item_description.description " ordinal index" # _item.name "_struct_mon_prot_cis.pdbx_id" _item.category_id struct_mon_prot_cis _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_struct_mon_prot_cis.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref.pdbx_db_accession _item_description.description " Accession code assigned by the reference database." # _item.name "_struct_ref.pdbx_db_accession" _item.category_id struct_ref _item.mandatory_code no # _item_type.code code # _item_examples.case P07617 # _pdbx_item_description.name "_struct_ref.pdbx_db_accession" _pdbx_item_description.description "The accession code of the database sequence reference" # _item_aliases.alias_name "_struct_ref.rcsb_db_accession" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref.pdbx_db_isoform _item_description.description ; Database code assigned by the reference database for a sequence isoform. An isoform sequence is an alternative protein sequence that can be generated from the same gene by a single or by a combination of biological events such as: alternative promoter usage, alternative splicing, alternative initiation and ribosomal frameshifting. ; # _item.name "_struct_ref.pdbx_db_isoform" _item.category_id struct_ref _item.mandatory_code no # _item_type.code code # _item_examples.case P29994-6 # save_ # save__struct_ref.pdbx_seq_one_letter_code _item_description.description ; Database chemical sequence expressed as string of one-letter amino acid codes. ; # _item.name "_struct_ref.pdbx_seq_one_letter_code" _item.category_id struct_ref _item.mandatory_code no # _item_type.code text # _item_examples.case ; A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other ; # _item_aliases.alias_name "_struct_ref.rcsb_seq_one_letter_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref.pdbx_align_begin _item_description.description ; Beginning index in the chemical sequence from the reference database. ; # _item.name "_struct_ref.pdbx_align_begin" _item.category_id struct_ref _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref.rcsb_align_begin" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref.pdbx_align_end _item_description.description ; Ending index in the chemical sequence from the reference database. ; # _item.name "_struct_ref.pdbx_align_end" _item.category_id struct_ref _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 105 245 # save_ # save__struct_ref_seq.pdbx_strand_id _item_description.description " The PDB strand/chain ID ." # _item.name "_struct_ref_seq.pdbx_strand_id" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_aliases.alias_name "_struct_ref_seq.ndb_chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_struct_ref_seq.pdbx_strand_id" _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_strand_id" # save_ # save__struct_ref_seq.pdbx_db_accession _item_description.description " Accession code of the reference database." # _item.name "_struct_ref_seq.pdbx_db_accession" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # _item_examples.case P07617 # _item_aliases.alias_name "_struct_ref_seq.ndb_db_accession" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref_seq.pdbx_db_align_beg_ins_code _item_description.description ; Initial insertion code of the sequence segment of the reference database. ; # _item.name "_struct_ref_seq.pdbx_db_align_beg_ins_code" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref_seq.ndb_db_align_beg_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref_seq.pdbx_db_align_end_ins_code _item_description.description ; Ending insertion code of the sequence segment of the reference database. ; # _item.name "_struct_ref_seq.pdbx_db_align_end_ins_code" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref_seq.ndb_db_align_end_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref_seq.pdbx_PDB_id_code _item_description.description ; The PDB code of the structure. ; # _item.name "_struct_ref_seq.pdbx_PDB_id_code" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # _item_examples.case 1BBP # _item_aliases.alias_name "_struct_ref_seq.ndb_pdb_id_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref_seq.pdbx_auth_seq_align_beg _item_description.description ; Initial position in the PDB sequence segment. ; # _item.name "_struct_ref_seq.pdbx_auth_seq_align_beg" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref_seq.ndb_auth_seq_align_beg" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_struct_ref_seq.pdbx_auth_seq_align_beg" _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num" # save_ # save__struct_ref_seq.pdbx_auth_seq_align_end _item_description.description ; Ending position in the PDB sequence segment ; # _item.name "_struct_ref_seq.pdbx_auth_seq_align_end" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref_seq.ndb_auth_seq_align_end" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_struct_ref_seq.pdbx_auth_seq_align_end" _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num" # save_ # save__struct_ref_seq.pdbx_seq_align_beg_ins_code _item_description.description ; Initial insertion code of the PDB sequence segment. ; # _item.name "_struct_ref_seq.pdbx_seq_align_beg_ins_code" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref_seq.ndb_seq_align_beg_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_struct_ref_seq.pdbx_seq_align_beg_ins_code" _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code" # save_ # save__struct_ref_seq.pdbx_seq_align_end_ins_code _item_description.description ; Ending insertion code of the sequence segment ; # _item.name "_struct_ref_seq.pdbx_seq_align_end_ins_code" _item.category_id struct_ref_seq _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref_seq.ndb_seq_align_end_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_struct_ref_seq.pdbx_seq_align_end_ins_code" _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code" # save_ # save__struct_ref_seq_dif.pdbx_pdb_id_code _item_description.description ; The PDB ID code. ; # _item.name "_struct_ref_seq_dif.pdbx_pdb_id_code" _item.category_id struct_ref_seq_dif _item.mandatory_code no # _item_type.code code # _item_examples.case 1BBP # _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_id_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref_seq_dif.pdbx_pdb_strand_id _item_description.description " PDB strand/chain id." # _item.name "_struct_ref_seq_dif.pdbx_pdb_strand_id" _item.category_id struct_ref_seq_dif _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_struct_ref_seq_dif.pdbx_pdb_strand_id" _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_strand_id" # save_ # save__struct_ref_seq_dif.pdbx_pdb_ins_code _item_description.description ; Insertion code in PDB sequence ; # _item.name "_struct_ref_seq_dif.pdbx_pdb_ins_code" _item.category_id struct_ref_seq_dif _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref_seq_dif.ndb_pdb_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_struct_ref_seq_dif.pdbx_pdb_ins_code" _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code" # save_ # save__struct_ref_seq_dif.pdbx_auth_seq_num _item_description.description ; The PDB sequence residue number. ; # _item.name "_struct_ref_seq_dif.pdbx_auth_seq_num" _item.category_id struct_ref_seq_dif _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_ref_seq_dif.ndb_auth_seq_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_struct_ref_seq_dif.pdbx_auth_seq_num" _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_seq_num" # _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_auth_seq_num" _pdbx_item_description.description "The residue number of a discrepancy between the reported sequence and the selected reference sequence (using the residue numbering scheme from the deposited coordinates)" # save_ # save__struct_ref_seq_dif.pdbx_seq_db_name _item_description.description ; Sequence database name. ; # _item.name "_struct_ref_seq_dif.pdbx_seq_db_name" _item.category_id struct_ref_seq_dif _item.mandatory_code no # _item_type.code code # _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_seq_db_name" _pdbx_item_description.description "The name of the database from which the sequence reference is derived" # _item_examples.case SWS # _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ref_seq_dif.pdbx_seq_db_accession_code _item_description.description " Sequence database accession number." # _item.name "_struct_ref_seq_dif.pdbx_seq_db_accession_code" _item.category_id struct_ref_seq_dif _item.mandatory_code no # _item_type.code code # _item_examples.case P07617 # _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_accession_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_description.name "_struct_ref_seq_dif.pdbx_seq_db_accession_code" _pdbx_item_description.description "The accession code of the database sequence reference" # save_ # save__struct_ref_seq_dif.pdbx_seq_db_seq_num _item_description.description ; Sequence database sequence number. ; # _item.name "_struct_ref_seq_dif.pdbx_seq_db_seq_num" _item.category_id struct_ref_seq_dif _item.mandatory_code no # _item_type.code code # _item_examples.case 142 # _item_aliases.alias_name "_struct_ref_seq_dif.ndb_seq_db_seq_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_range.pdbx_beg_PDB_ins_code _item_description.description ; A component of the identifier for the residue at which the beta sheet range begins. Insertion code. ; # _item.name "_struct_sheet_range.pdbx_beg_PDB_ins_code" _item.category_id struct_sheet_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_range.pdbx_beg_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_sheet_range.ndb_beg_label_ins_code_pdb" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_range.pdbx_end_PDB_ins_code _item_description.description ; A component of the identifier for the residue at which the beta sheet range ends. Insertion code. ; # _item.name "_struct_sheet_range.pdbx_end_PDB_ins_code" _item.category_id struct_sheet_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_range.pdbx_end_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_sheet_range.ndb_end_label_ins_code_pdb" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id _item_description.description " Pointer to _atom_site.auth_comp_id" # _item.name "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id _item_description.description " Pointer to _atom_site.auth_asym_id." # _item.name "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_end_auth_comp_id _item_description.description " Pointer to _atom_site.auth_comp_id." # _item.name "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_end_auth_asym_id _item_description.description " Pointer to _atom_site.auth_comp_id." # _item.name "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_beg_label_comp_id _item_description.description " Pointer to _atom_site.label_comp_id" # _item.name "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_beg_label_asym_id _item_description.description " Pointer to _atom_site.label_asym_id." # _item.name "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_beg_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_end_label_comp_id _item_description.description " Pointer to _atom_site.label_comp_id." # _item.name "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_end_label_asym_id _item_description.description " Pointer to _atom_site.label_asym_id." # _item.name "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_1_end_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_2_beg_label_comp_id _item_description.description " Pointer to _atom_site.label_comp_id." # _item.name "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_2_beg_label_asym_id _item_description.description " Pointer to _atom_site.label_asym_id." # _item.name "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code _item_description.description " Pointer to _atom_site.pdbx_PDB_ins_code." # _item.name "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_beg_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_2_end_label_comp_id _item_description.description " Pointer to _atom_site.label_comp_id." # _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_end_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_2_end_label_asym_id _item_description.description " Pointer to _atom_site.label_asym_id." # _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_struct_sheet_hbond.pdbx_range_2_end_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_sheet_hbond.pdbx_range_2_end_label_ins_code _item_description.description " Place holder for PDB insertion code." # _item.name "_struct_sheet_hbond.pdbx_range_2_end_label_ins_code" _item.category_id struct_sheet_hbond _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_sheet_hbond.ndb_range_2_end_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_site.pdbx_num_residues _item_description.description " Number of residues in the site." # _item.name "_struct_site.pdbx_num_residues" _item.category_id struct_site _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_struct_site.rcsb_num_residues" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_site_gen.pdbx_auth_ins_code _item_description.description " PDB insertion code." # _item.name "_struct_site_gen.pdbx_auth_ins_code" _item.category_id struct_site_gen _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_site_gen.ndb_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_site_gen.pdbx_num_res _item_description.description " Number of residues in the site." # _item.name "_struct_site_gen.pdbx_num_res" _item.category_id struct_site_gen _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_struct_site_gen.ndb_num_res" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__symmetry.pdbx_full_space_group_name_H-M _item_description.description ; Used for PDB space group: Example: 'C 1 2 1' (instead of C 2) 'P 1 2 1' (instead of P 2) 'P 1 21 1' (instead of P 21) 'P 1 1 21' (instead of P 21 -unique C axis) 'H 3' (instead of R 3 -hexagonal) 'H 3 2' (instead of R 3 2 -hexagonal) ; # _item.name "_symmetry.pdbx_full_space_group_name_H-M" _item.category_id symmetry _item.mandatory_code no # _item_type.code line # _item_examples.case ; Example: 'C 1 2 1' (instead of C 2) 'P 1 2 1' (instead of P 2) 'P 1 21 1' (instead of P 21) 'P 1 1 21' (instead of P 21 -unique C axis) 'H 3' (instead of R 3 -hexagonal) 'H 3 2' (instead of R 3 2 -hexagonal) ; # _item_aliases.alias_name "_symmetry.ndb_full_space_group_name_H-M" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine.pdbx_overall_ESU_R _item_description.description ; Overall estimated standard uncertainties of positional parameters based on R value. ; # _item.name "_refine.pdbx_overall_ESU_R" _item.category_id refine _item.mandatory_code no # _item_aliases.alias_name "_refine.rcsb_overall_ESU_R" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_type.code float # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.pdbx_overall_ESU_R" 0 0 "_refine.pdbx_overall_ESU_R" 0 1.2 "_refine.pdbx_overall_ESU_R" 1.2 1.2 # save_ # save__refine.pdbx_overall_ESU_R_Free _item_description.description " Overall estimated standard uncertainties of positional parameters based on R free value." # _item.name "_refine.pdbx_overall_ESU_R_Free" _item.category_id refine _item.mandatory_code no # _item_type.code float # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.pdbx_overall_ESU_R_Free" 0 0 "_refine.pdbx_overall_ESU_R_Free" 0 0.7 "_refine.pdbx_overall_ESU_R_Free" 0.7 0.7 # _item_aliases.alias_name "_refine.rcsb_overall_ESU_R_Free" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_refine_tls _category.description ; Data items in the REFINE_TLS category record details about TLS parameters used in structure refinement. Note that the intention is primarily to describe directly refined TLS parameters, although other methods of obtaining TLS parameters may be covered, see item _pdbx_refine_tls.method ; _category.id pdbx_refine_tls _category.mandatory_code no # _category_key.name "_pdbx_refine_tls.id" # loop_ _category_group.id inclusive_group refine_group pdbx_group # save_ # save__pdbx_refine_tls.id _item_description.description ; The value of _pdbx_refine_tls.id must uniquely identify a record in the PDBX_REFINE_TLS list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_refine_tls.id" _item.category_id pdbx_refine_tls _item.mandatory_code yes # _item_linked.child_name "_pdbx_refine_tls_group.refine_tls_id" _item_linked.parent_name "_pdbx_refine_tls.id" # _item_type.code code # loop_ _item_examples.case 1 A # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.id" cif_rcsb.dic 1.1 "_ccp4_refine_tls.id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _pdbx_refine_tls.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_pdbx_refine_tls.pdbx_refine_id" _item.category_id pdbx_refine_tls _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_refine_tls.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # _item_aliases.alias_name "_ccp4_refine_tls.pdbx_refine_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine_tls.details _item_description.description ; A description of the TLS group, such as a domain name or a chemical group name. ; # _item.name "_pdbx_refine_tls.details" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Chain A catalytic domain" "Chain A Tyr 56 side chain" # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.details" cif_rcsb.dic 1.1 "_ccp4_refine_tls.details" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.method _item_description.description " The method by which the TLS parameters were obtained." # _item.name "_pdbx_refine_tls.method" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail refined ; TLS parameters refined directly against crystallographic residual ; fitted ; TLS parameters fitted to previously refined anisotropic displacement parameters ; # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.method" cif_rcsb.dic 1.1 "_ccp4_refine_tls.method" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.origin_x _item_description.description ; The x coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.origin_x" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # loop_ _item_dependent.dependent_name "_pdbx_refine_tls.origin_y" "_pdbx_refine_tls.origin_z" # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.origin_x" cif_rcsb.dic 1.1 "_ccp4_refine_tls.origin_x" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.origin_y _item_description.description ; The y coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.origin_y" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # loop_ _item_dependent.dependent_name "_pdbx_refine_tls.origin_x" "_pdbx_refine_tls.origin_z" # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.origin_y" cif_rcsb.dic 1.1 "_ccp4_refine_tls.origin_y" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.origin_z _item_description.description ; The z coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.origin_z" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # loop_ _item_dependent.dependent_name "_pdbx_refine_tls.origin_x" "_pdbx_refine_tls.origin_y" # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.origin_z" cif_rcsb.dic 1.1 "_ccp4_refine_tls.origin_z" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[1][1] _item_description.description ; The [1][1] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.T[1][1]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.T[1][1]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[1][1]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[1][1]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[1][1]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][1]." # _item.name "_pdbx_refine_tls.T[1][1]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.T[1][1]" _item_related.function_code associated_value # _item_units.code angstroms_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[1][1]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[1][1]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[1][2] _item_description.description ; The [1][2] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.T[1][2]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_related.related_name "_pdbx_refine_tls.T[1][2]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_squared # _item_sub_category.id matrix # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[1][2]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[1][2]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[1][2]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][2]." # _item.name "_pdbx_refine_tls.T[1][2]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.T[1][2]" _item_related.function_code associated_value # _item_units.code angstroms_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[1][2]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[1][2]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[1][3] _item_description.description ; The [1][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.T[1][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.T[1][3]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[1][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[1][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[1][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[1][3]." # _item.name "_pdbx_refine_tls.T[1][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.T[1][3]" _item_related.function_code associated_value # _item_units.code angstroms_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[1][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[1][3]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[2][2] _item_description.description ; The [2][2] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.T[2][2]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.T[2][2]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[2][2]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[2][2]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[2][2]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[2][2]." # _item.name "_pdbx_refine_tls.T[2][2]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.T[2][2]" _item_related.function_code associated_value # _item_units.code angstroms_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[2][2]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[2][2]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[2][3] _item_description.description ; The [2][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.T[2][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.T[2][3]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[2][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[2][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[2][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[2][3]." # _item.name "_pdbx_refine_tls.T[2][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.T[2][3]" _item_related.function_code associated_value # _item_units.code angstroms_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[2][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[2][3]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[3][3] _item_description.description ; The [3][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.T[3][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.T[3][3]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[3][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[3][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.T[3][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.T[3][3]." # _item.name "_pdbx_refine_tls.T[3][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.T[3][3]" _item_related.function_code associated_value # _item_units.code angstroms_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.T[3][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.T[3][3]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[1][1] _item_description.description ; The [1][1] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.L[1][1]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.L[1][1]_esd" _item_related.function_code associated_esd # _item_units.code degrees_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[1][1]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[1][1]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[1][1]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][1]." # _item.name "_pdbx_refine_tls.L[1][1]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.L[1][1]" _item_related.function_code associated_value # _item_units.code degrees_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[1][1]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[1][1]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[1][2] _item_description.description ; The [1][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.L[1][2]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.L[1][2]_esd" _item_related.function_code associated_esd # _item_units.code degrees_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[1][2]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[1][2]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[1][2]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][2]." # _item.name "_pdbx_refine_tls.L[1][2]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.L[1][2]" _item_related.function_code associated_value # _item_units.code degrees_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[1][2]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[1][2]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[1][3] _item_description.description ; The [1][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.L[1][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.L[1][3]_esd" _item_related.function_code associated_esd # _item_units.code degrees_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[1][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[1][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[1][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[1][3]." # _item.name "_pdbx_refine_tls.L[1][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.L[1][3]" _item_related.function_code associated_value # _item_units.code degrees_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[1][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[1][3]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[2][2] _item_description.description ; The [2][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.L[2][2]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.L[2][2]_esd" _item_related.function_code associated_esd # _item_units.code degrees_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[2][2]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[2][2]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[2][2]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[2][2]." # _item.name "_pdbx_refine_tls.L[2][2]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.L[2][2]" _item_related.function_code associated_value # _item_units.code degrees_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[2][2]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[2][2]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[2][3] _item_description.description ; The [2][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.L[2][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.L[2][3]_esd" _item_related.function_code associated_esd # _item_units.code degrees_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[2][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[2][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[2][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[2][3]." # _item.name "_pdbx_refine_tls.L[2][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.L[2][3]" _item_related.function_code associated_value # _item_units.code degrees_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[2][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[2][3]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[3][3] _item_description.description ; The [3][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. ; # _item.name "_pdbx_refine_tls.L[3][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.L[3][3]_esd" _item_related.function_code associated_esd # _item_units.code degrees_squared # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[3][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[3][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.L[3][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.L[3][3]." # _item.name "_pdbx_refine_tls.L[3][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.L[3][3]" _item_related.function_code associated_value # _item_units.code degrees_squared # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.L[3][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.L[3][3]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[1][1] _item_description.description ; The [1][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. ; # _item.name "_pdbx_refine_tls.S[1][1]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[1][1]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[1][1]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[1][1]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[1][1]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][1]." # _item.name "_pdbx_refine_tls.S[1][1]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[1][1]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[1][1]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[1][1]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[1][2] _item_description.description ; The [1][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.S[1][2]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[1][2]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[1][2]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[1][2]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[1][2]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][2]." # _item.name "_pdbx_refine_tls.S[1][2]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[1][2]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[1][2]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[1][2]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[1][3] _item_description.description ; The [1][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.S[1][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[1][3]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[1][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[1][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[1][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[1][3]." # _item.name "_pdbx_refine_tls.S[1][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[1][3]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[1][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[1][3]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[2][1] _item_description.description ; The [2][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.S[2][1]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[2][1]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[2][1]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[2][1]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[2][1]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][1]." # _item.name "_pdbx_refine_tls.S[2][1]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[2][1]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[2][1]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[2][1]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[2][2] _item_description.description ; The [2][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. ; # _item.name "_pdbx_refine_tls.S[2][2]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[2][2]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[2][2]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[2][2]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[2][2]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][2]." # _item.name "_pdbx_refine_tls.S[2][2]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[2][2]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[2][2]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[2][2]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[2][3] _item_description.description ; The [2][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.S[2][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[2][3]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[2][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[2][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[2][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[2][3]." # _item.name "_pdbx_refine_tls.S[2][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[2][3]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[2][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[2][3]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[3][1] _item_description.description ; The [3][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.S[3][1]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[3][1]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[3][1]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[3][1]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[3][1]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][1]." # _item.name "_pdbx_refine_tls.S[3][1]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[3][1]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[3][1]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[3][1]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[3][2] _item_description.description ; The [3][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric ; # _item.name "_pdbx_refine_tls.S[3][2]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[3][2]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[3][2]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[3][2]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[3][2]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][2]." # _item.name "_pdbx_refine_tls.S[3][2]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[3][2]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[3][2]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[3][2]_esd" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[3][3] _item_description.description ; The [3][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. ; # _item.name "_pdbx_refine_tls.S[3][3]" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_related.related_name "_pdbx_refine_tls.S[3][3]_esd" _item_related.function_code associated_esd # _item_units.code angstroms_degrees # _item_type_conditions.code esd # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[3][3]" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[3][3]" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls.S[3][3]_esd _item_description.description " The estimated standard deviation of _pdbx_refine_tls.S[3][3]." # _item.name "_pdbx_refine_tls.S[3][3]_esd" _item.category_id pdbx_refine_tls _item.mandatory_code no # _item_type.code float # _item_sub_category.id matrix # _item_default.value 0.0 # _item_related.related_name "_pdbx_refine_tls.S[3][3]" _item_related.function_code associated_value # _item_units.code angstroms_degrees # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls.S[3][3]_esd" cif_rcsb.dic 1.1 "_ccp4_refine_tls.S[3][3]_esd" cif_ccp4.dic 1.0 # save_ # save_pdbx_refine_tls_group _category.description ; Data items in the PDBX_REFINE_TLS_GROUP category record details about a fragment of a TLS group. Properties of the TLS group are recorded in PDBX_REFINE_TLS ; _category.id pdbx_refine_tls_group _category.mandatory_code no # _category_key.name "_pdbx_refine_tls_group.id" # loop_ _category_group.id inclusive_group refine_group pdbx_group # save_ # save__pdbx_refine_tls_group.id _item_description.description ; The value of _pdbx_refine_tls_group.id must uniquely identify a record in the REFINE_TLS_GROUP list for a particular refinement. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_refine_tls_group.id" _item.category_id pdbx_refine_tls_group _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 A # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.pdbx_refine_id _item_description.description ; This data item uniquely identifies a refinement within an entry. _pdbx_refine_tls_group.pdbx_refine_id can be used to distinguish the results of joint refinements. ; # _item.name "_pdbx_refine_tls_group.pdbx_refine_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_refine_tls_group.pdbx_refine_id" _item_linked.parent_name "_refine.pdbx_refine_id" # _item_aliases.alias_name "_ccp4_refine_tls_group.pdbx_refine_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_refine_tls_group.refine_tls_id _item_description.description ; This data item is a pointer to _pdbx_refine_tls.id in the REFINE_TLS category. ; # _item.name "_pdbx_refine_tls_group.refine_tls_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code yes # _item_type.code code # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.refine_tls_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.refine_tls_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.beg_label_asym_id _item_description.description ; A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_pdbx_refine_tls_group.beg_label_asym_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_refine_tls_group.beg_label_asym_id" _item_linked.parent_name "_struct_asym.id" # loop_ _item_examples.case O 2B3 # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.beg_label_asym_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.beg_label_asym_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.beg_label_seq_id _item_description.description ; A component of the identifier for the residue at which the TLS fragment range begins. ; # _item.name "_pdbx_refine_tls_group.beg_label_seq_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 1 303 # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.beg_label_seq_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.beg_label_seq_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.beg_auth_asym_id _item_description.description ; A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_tls_group.beg_auth_asym_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case O 2B3 # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.beg_auth_asym_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.beg_auth_asym_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.beg_auth_seq_id _item_description.description ; A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_tls_group.beg_auth_seq_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 5A # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.beg_auth_seq_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.beg_auth_seq_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.beg_PDB_ins_code _item_description.description ; A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_refine_tls_group.beg_PDB_ins_code" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_refine_tls_group.end_label_asym_id _item_description.description ; A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_pdbx_refine_tls_group.end_label_asym_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_refine_tls_group.end_label_asym_id" _item_linked.parent_name "_struct_asym.id" # loop_ _item_examples.case O 2B3 # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.end_label_asym_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.end_label_asym_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.end_label_seq_id _item_description.description ; A component of the identifier for the residue at which the TLS fragment range ends. ; # _item.name "_pdbx_refine_tls_group.end_label_seq_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 1 303 # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.end_label_seq_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.end_label_seq_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.end_auth_asym_id _item_description.description ; A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_tls_group.end_auth_asym_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case O 2B3 # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.end_auth_asym_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.end_auth_asym_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.end_auth_seq_id _item_description.description ; A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_tls_group.end_auth_seq_id" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 5A # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.end_auth_seq_id" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.end_auth_seq_id" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.end_PDB_ins_code _item_description.description ; A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_refine_tls_group.end_PDB_ins_code" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_refine_tls_group.selection _item_description.description ; A qualification of the subset of atoms in the specified range included in the TLS fragment. ; # _item.name "_pdbx_refine_tls_group.selection" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail all " all atoms in specified range" mnc " main chain atoms only" sdc " side chain atoms only" # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.selection" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.selection" cif_ccp4.dic 1.0 # save_ # save__pdbx_refine_tls_group.selection_details _item_description.description ; A text description of subset of atoms included included in the TLS fragment. ; # _item.name "_pdbx_refine_tls_group.selection_details" _item.category_id pdbx_refine_tls_group _item.mandatory_code no # _item_type.code text # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_ccp4_refine_tls_group.selection_details" cif_rcsb.dic 1.1 "_ccp4_refine_tls_group.selection_details" cif_ccp4.dic 1.0 # save_ # save__refine.pdbx_solvent_vdw_probe_radii _item_description.description " For bulk solvent mask calculation, the value by which the vdw radii of non-ion atoms (like carbon) are increased and used." # _item.name "_refine.pdbx_solvent_vdw_probe_radii" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _pdbx_item_description.name "_refine.pdbx_solvent_vdw_probe_radii" _pdbx_item_description.description "Bulk solvent probe van der Waals radii" # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_refine.ccp4_solvent_vdw_probe_radii" cif_rcsb.dic 1.1 "_refine.ccp4_solvent_vdw_probe_radii" cif_ccp4.dic 1.0 # save_ # save__refine.pdbx_solvent_ion_probe_radii _item_description.description " For bulk solvent mask calculation, the amount that the ionic radii of atoms, which can be ions, are increased used." # _item.name "_refine.pdbx_solvent_ion_probe_radii" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _pdbx_item_description.name "_refine.pdbx_solvent_ion_probe_radii" _pdbx_item_description.description "Bulk solvent ion probe radii" # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_refine.ccp4_solvent_ion_probe_radii" cif_rcsb.dic 1.1 "_refine.ccp4_solvent_ion_probe_radii" cif_ccp4.dic 1.0 # save_ # save__refine.pdbx_solvent_shrinkage_radii _item_description.description " For bulk solvent mask calculation, amount mask is shrunk after taking away atoms with new radii and a constant value assigned to this new region." # _item.name "_refine.pdbx_solvent_shrinkage_radii" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _pdbx_item_description.name "_refine.pdbx_solvent_shrinkage_radii" _pdbx_item_description.description "Bulk solvent shrinkage radii" # loop_ _item_aliases.alias_name _item_aliases.dictionary _item_aliases.version "_refine.ccp4_solvent_shrinkage_radii" cif_rcsb.dic 1.1 "_refine.ccp4_solvent_shrinkage_radii" cif_ccp4.dic 1.0 # save_ # save_pdbx_contact_author _category.description ; Data items in the PDBX_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the contents of this data block. This category atomizes information to a greater degree than the standard AUDIT_CONTACT_AUTHOR category. ; _category.id pdbx_contact_author _category.mandatory_code no # _category_key.name "_pdbx_contact_author.id" # loop_ _category_group.id inclusive_group audit_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_contact_author.id 1 _pdbx_contact_author.name_salutation 'Dr.' _pdbx_contact_author.name_first 'Paula' _pdbx_contact_author.name_last 'Fitzgerald' _pdbx_contact_author.name_mi 'M.D.' _pdbx_contact_author.address_1 'Department of Biophysical Chemistry' _pdbx_contact_author.address_2 'Merck Research Laboratories' _pdbx_contact_author.address_3 'P. O. Box 2000, Ry80M203' _pdbx_contact_author.city 'Rahway' _pdbx_contact_author.state_province 'New Jersey' _pdbx_contact_author.postal_code 07065 _pdbx_contact_author.country 'UNITED STATES' _pdbx_contact_author.phone '908 594 5510' _pdbx_contact_author.fax '908 594 6645' _pdbx_contact_author.email 'paula_fitzgerald@merck.com' _pdbx_contact_author.role 'principal investigator/group leader' _pdbx_contact_author.organization_type 'commercial' ; # _pdbx_category_conditional_context.context_id WWPDB_NOT_ACCEPT_GDPR_20210924 _pdbx_category_conditional_context.action suppress _pdbx_category_conditional_context.category_id pdbx_contact_author # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_contact_author # save_ # save__pdbx_contact_author.id _item_description.description " A unique integer identifier for this author" # _item.name "_pdbx_contact_author.id" _item.category_id pdbx_contact_author _item.mandatory_code yes # _item_type.code int # _item_examples.case " 1 2 3" # loop_ _item_enumeration.value 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 # _pdbx_item.name "_pdbx_contact_author.id" _pdbx_item.mandatory_code yes # save_ # save__pdbx_contact_author.address_1 _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed, line 1 of 3. ; # _item.name "_pdbx_contact_author.address_1" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code text # _item_examples.case " 610 Taylor Road" # _pdbx_item.name "_pdbx_contact_author.address_1" _pdbx_item.mandatory_code no # _pdbx_item_examples.name "_pdbx_contact_author.address_1" _pdbx_item_examples.case "715 Main St." _pdbx_item_examples.detail . # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_1" # save_ # save__pdbx_contact_author.address_2 _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed, line 2 of 3. ; # _item.name "_pdbx_contact_author.address_2" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code text # _item_examples.case " Department of Chemistry and Chemical Biology" # _pdbx_item.name "_pdbx_contact_author.address_2" _pdbx_item.mandatory_code no # _pdbx_item_examples.name "_pdbx_contact_author.address_2" _pdbx_item_examples.case "Department of Alchemy" _pdbx_item_examples.detail . # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_2" # save_ # save__pdbx_contact_author.address_3 _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed, line 3 of 3. ; # _item.name "_pdbx_contact_author.address_3" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code text # _item_examples.case " Busch Campus" # _pdbx_item.name "_pdbx_contact_author.address_3" _pdbx_item.mandatory_code no # _pdbx_item_examples.name "_pdbx_contact_author.address_3" _pdbx_item_examples.case "Some institution" _pdbx_item_examples.detail . # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.address_3" # save_ # save__pdbx_contact_author.legacy_address _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed transfered from _audit_contact_author.address ; # _item.name "_pdbx_contact_author.legacy_address" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code text # _item_examples.case " Busch Campus" # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.legacy_address" # save_ # save__pdbx_contact_author.city _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed, city. ; # _item.name "_pdbx_contact_author.city" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_contact_author.city" _pdbx_item.mandatory_code no # _item_examples.case " Piscataway" # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.city" # save_ # save__pdbx_contact_author.state_province _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed, state or province. ; # _item.name "_pdbx_contact_author.state_province" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # _item_examples.case " New Jersey" # _pdbx_item.name "_pdbx_contact_author.state_province" _pdbx_item.mandatory_code no # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.state_province" # save_ # save__pdbx_contact_author.postal_code _item_description.description ; The mailing address of the author of the data block to whom correspondence should be addressed, zip code. ; # _item.name "_pdbx_contact_author.postal_code" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # _item_examples.case " 08854" # _pdbx_item.name "_pdbx_contact_author.postal_code" _pdbx_item.mandatory_code no # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.postal_code" # save_ # save__pdbx_contact_author.email _item_description.description ; The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognisable to international networks. ; # _item.name "_pdbx_contact_author.email" _item.category_id pdbx_contact_author _item.mandatory_code yes # _item_type.code line # _pdbx_item_type.name "_pdbx_contact_author.email" _pdbx_item_type.code deposition_email # loop_ _item_examples.case name@host.domain.country bm@iucr.ac.uk # _pdbx_item.name "_pdbx_contact_author.email" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_contact_author.email" _pdbx_item_description.description "Enter the e-mail address at which the PDB can reach the contact person. This email address is also used for all correspondence regarding this deposition." # _pdbx_item_conditional_context.context_id WWPDB_NOT_PI _pdbx_item_conditional_context.action suppress-row _pdbx_item_conditional_context.item_name "_pdbx_contact_author.email" # save_ # save__pdbx_contact_author.fax _item_description.description ; The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number with no spaces. ; # _item.name "_pdbx_contact_author.fax" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_contact_author.fax" _pdbx_item.mandatory_code no # loop_ _item_examples.case "12(34) 947 7334" "732 445 0103" # _pdbx_item_description.name "_pdbx_contact_author.fax" _pdbx_item_description.description "Enter the complete fax number, in any format you prefer. Please include all country and area codes." # _pdbx_item_examples.name "_pdbx_contact_author.fax" _pdbx_item_examples.case "01(617) 555-1212" _pdbx_item_examples.detail . # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.fax" # save_ # save__pdbx_contact_author.name_first _item_description.description ; The first name of the author of the data block to whom correspondence should be addressed. ; # _item.name "_pdbx_contact_author.name_first" _item.category_id pdbx_contact_author _item.mandatory_code yes # _item_type.code line # _pdbx_item.name "_pdbx_contact_author.name_first" _pdbx_item.mandatory_code yes # loop_ _item_examples.case Percival Loyd Susan # _pdbx_item_description.name "_pdbx_contact_author.name_first" _pdbx_item_description.description "Enter the first name of the contact person." # _pdbx_item_examples.name "_pdbx_contact_author.name_first" _pdbx_item_examples.case Tom _pdbx_item_examples.detail . # _pdbx_item_conditional_context.context_id WWPDB_NOT_PI _pdbx_item_conditional_context.action suppress-row _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_first" # save_ # save__pdbx_contact_author.name_last _item_description.description ; The last name of the author of the data block to whom correspondence should be addressed. ; # _item.name "_pdbx_contact_author.name_last" _item.category_id pdbx_contact_author _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case Samuels Rodgers # _pdbx_item.name "_pdbx_contact_author.name_last" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_contact_author.name_last" _pdbx_item_description.description "Enter the family name also known as the surname or last name of the contact person." # _pdbx_item_examples.name "_pdbx_contact_author.name_last" _pdbx_item_examples.case Smith _pdbx_item_examples.detail . # _pdbx_item_conditional_context.context_id WWPDB_NOT_PI _pdbx_item_conditional_context.action suppress-row _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_last" # save_ # save__pdbx_contact_author.name_mi _item_description.description ; The middle initial(s) of the author of the data block to whom correspondence should be addressed. ; # _item.name "_pdbx_contact_author.name_mi" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case T. M.F. # _pdbx_item.name "_pdbx_contact_author.name_mi" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_pdbx_contact_author.name_mi" _pdbx_item_description.description "Enter the middle name of the contact person if any." # _pdbx_item_examples.name "_pdbx_contact_author.name_mi" _pdbx_item_examples.case J. _pdbx_item_examples.detail . # _pdbx_item_conditional_context.context_id WWPDB_NOT_PI _pdbx_item_conditional_context.action suppress-row _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_mi" # save_ # save__pdbx_contact_author.name_salutation _item_description.description ; The salutation of the author of the data block to whom correspondence should be addressed. ; # _item.name "_pdbx_contact_author.name_salutation" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case Dr. Prof. Mr. Ms. Mrs. # loop_ _item_enumeration.value Dr. Prof. Mr. Ms. Mrs. # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.name_salutation" # save_ # save__pdbx_contact_author.country _item_description.description ; The country/region of the author of the data block to whom correspondence should be addressed. ; # _item.name "_pdbx_contact_author.country" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "UNITED STATES" "UNITED KINGDOM" AUSTRALIA # _pdbx_item.name "_pdbx_contact_author.country" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_contact_author.country" _pdbx_item_description.description "The country/region in which the research was performed" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_contact_author.country" "United Kingdom" . "_pdbx_contact_author.country" "United States" . "_pdbx_contact_author.country" Japan . "_pdbx_contact_author.country" Afghanistan . "_pdbx_contact_author.country" "Aland Islands" . "_pdbx_contact_author.country" Albania . "_pdbx_contact_author.country" Algeria . "_pdbx_contact_author.country" "American Samoa" . "_pdbx_contact_author.country" Andorra . "_pdbx_contact_author.country" Angola . "_pdbx_contact_author.country" Anguilla . "_pdbx_contact_author.country" Antarctica . "_pdbx_contact_author.country" "Antigua And Barbuda" . "_pdbx_contact_author.country" Argentina . "_pdbx_contact_author.country" Armenia . "_pdbx_contact_author.country" Aruba . "_pdbx_contact_author.country" Australia . "_pdbx_contact_author.country" Austria . "_pdbx_contact_author.country" Azerbaijan . "_pdbx_contact_author.country" Bahamas . "_pdbx_contact_author.country" Bahrain . "_pdbx_contact_author.country" Bangladesh . "_pdbx_contact_author.country" Barbados . "_pdbx_contact_author.country" Belarus . "_pdbx_contact_author.country" Belgium . "_pdbx_contact_author.country" Belize . "_pdbx_contact_author.country" Benin . "_pdbx_contact_author.country" Bermuda . "_pdbx_contact_author.country" Bhutan . "_pdbx_contact_author.country" "Bolivia, Plurinational State Of" . "_pdbx_contact_author.country" "Bonaire, Sint Eustatius And Saba" . "_pdbx_contact_author.country" "Bosnia And Herzegovina" . "_pdbx_contact_author.country" Botswana . "_pdbx_contact_author.country" "Bouvet Island" . "_pdbx_contact_author.country" Brazil . "_pdbx_contact_author.country" "British Indian Ocean Territory" . "_pdbx_contact_author.country" "Brunei Darussalam" . "_pdbx_contact_author.country" Bulgaria . "_pdbx_contact_author.country" "Burkina Faso" . "_pdbx_contact_author.country" Burundi . "_pdbx_contact_author.country" Cambodia . "_pdbx_contact_author.country" Cameroon . "_pdbx_contact_author.country" Canada . "_pdbx_contact_author.country" "Cape Verde" . "_pdbx_contact_author.country" "Cayman Islands" . "_pdbx_contact_author.country" "Central African Republic" . "_pdbx_contact_author.country" Chad . "_pdbx_contact_author.country" Chile . "_pdbx_contact_author.country" China . "_pdbx_contact_author.country" "Christmas Island" . "_pdbx_contact_author.country" "Cocos (Keeling) Islands" . "_pdbx_contact_author.country" Colombia . "_pdbx_contact_author.country" Comoros . "_pdbx_contact_author.country" Congo . "_pdbx_contact_author.country" "Congo, The Democratic Republic Of The" . "_pdbx_contact_author.country" "Cook Islands" . "_pdbx_contact_author.country" "Costa Rica" . "_pdbx_contact_author.country" "Cote D'Ivoire" . "_pdbx_contact_author.country" Croatia . "_pdbx_contact_author.country" Cuba . "_pdbx_contact_author.country" Curacao . "_pdbx_contact_author.country" Cyprus . "_pdbx_contact_author.country" "Czech Republic" . "_pdbx_contact_author.country" Denmark . "_pdbx_contact_author.country" Djibouti . "_pdbx_contact_author.country" Dominica . "_pdbx_contact_author.country" "Dominican Republic" . "_pdbx_contact_author.country" Ecuador . "_pdbx_contact_author.country" Egypt . "_pdbx_contact_author.country" "El Salvador" . "_pdbx_contact_author.country" "Equatorial Guinea" . "_pdbx_contact_author.country" Eritrea . "_pdbx_contact_author.country" Estonia . "_pdbx_contact_author.country" Ethiopia . "_pdbx_contact_author.country" "Falkland Islands (Malvinas)" . "_pdbx_contact_author.country" "Faroe Islands" . "_pdbx_contact_author.country" Fiji . "_pdbx_contact_author.country" Finland . "_pdbx_contact_author.country" France . "_pdbx_contact_author.country" "French Guiana" . "_pdbx_contact_author.country" "French Polynesia" . "_pdbx_contact_author.country" "French Southern Territories" . "_pdbx_contact_author.country" Gabon . "_pdbx_contact_author.country" Gambia . "_pdbx_contact_author.country" Georgia . "_pdbx_contact_author.country" Germany . "_pdbx_contact_author.country" Ghana . "_pdbx_contact_author.country" Gibraltar . "_pdbx_contact_author.country" Greece . "_pdbx_contact_author.country" Greenland . "_pdbx_contact_author.country" Grenada . "_pdbx_contact_author.country" Guadeloupe . "_pdbx_contact_author.country" Guam . "_pdbx_contact_author.country" Guatemala . "_pdbx_contact_author.country" Guernsey . "_pdbx_contact_author.country" Guinea . "_pdbx_contact_author.country" Guinea-Bissau . "_pdbx_contact_author.country" Guyana . "_pdbx_contact_author.country" Haiti . "_pdbx_contact_author.country" "Heard Island And Mcdonald Islands" . "_pdbx_contact_author.country" "Holy See (Vatican City State)" . "_pdbx_contact_author.country" Honduras . "_pdbx_contact_author.country" "Hong Kong" . "_pdbx_contact_author.country" Hungary . "_pdbx_contact_author.country" Iceland . "_pdbx_contact_author.country" India . "_pdbx_contact_author.country" Indonesia . "_pdbx_contact_author.country" "Iran, Islamic Republic Of" . "_pdbx_contact_author.country" Iraq . "_pdbx_contact_author.country" Ireland . "_pdbx_contact_author.country" "Isle Of Man" . "_pdbx_contact_author.country" Israel . "_pdbx_contact_author.country" Italy . "_pdbx_contact_author.country" Jamaica . "_pdbx_contact_author.country" Jersey . "_pdbx_contact_author.country" Jordan . "_pdbx_contact_author.country" Kazakhstan . "_pdbx_contact_author.country" Kenya . "_pdbx_contact_author.country" Kiribati . "_pdbx_contact_author.country" "Korea, Democratic People's Republic Of" . "_pdbx_contact_author.country" "Korea, Republic Of" . "_pdbx_contact_author.country" Kuwait . "_pdbx_contact_author.country" Kyrgyzstan . "_pdbx_contact_author.country" "Lao People's Democratic Republic" . "_pdbx_contact_author.country" Latvia . "_pdbx_contact_author.country" Lebanon . "_pdbx_contact_author.country" Lesotho . "_pdbx_contact_author.country" Liberia . "_pdbx_contact_author.country" Libya . "_pdbx_contact_author.country" Liechtenstein . "_pdbx_contact_author.country" Lithuania . "_pdbx_contact_author.country" Luxembourg . "_pdbx_contact_author.country" Macao . "_pdbx_contact_author.country" Macedonia . "_pdbx_contact_author.country" Madagascar . "_pdbx_contact_author.country" Malawi . "_pdbx_contact_author.country" Malaysia . "_pdbx_contact_author.country" Maldives . "_pdbx_contact_author.country" Mali . "_pdbx_contact_author.country" Malta . "_pdbx_contact_author.country" "Marshall Islands" . "_pdbx_contact_author.country" Martinique . "_pdbx_contact_author.country" Mauritania . "_pdbx_contact_author.country" Mauritius . "_pdbx_contact_author.country" Mayotte . "_pdbx_contact_author.country" Mexico . "_pdbx_contact_author.country" "Micronesia, Federated States Of" . "_pdbx_contact_author.country" "Moldova, Republic Of" . "_pdbx_contact_author.country" Monaco . "_pdbx_contact_author.country" Mongolia . "_pdbx_contact_author.country" Montenegro . "_pdbx_contact_author.country" Montserrat . "_pdbx_contact_author.country" Morocco . "_pdbx_contact_author.country" Mozambique . "_pdbx_contact_author.country" Myanmar . "_pdbx_contact_author.country" Namibia . "_pdbx_contact_author.country" Nauru . "_pdbx_contact_author.country" Nepal . "_pdbx_contact_author.country" Netherlands . "_pdbx_contact_author.country" "New Caledonia" . "_pdbx_contact_author.country" "New Zealand" . "_pdbx_contact_author.country" Nicaragua . "_pdbx_contact_author.country" Niger . "_pdbx_contact_author.country" Nigeria . "_pdbx_contact_author.country" Niue . "_pdbx_contact_author.country" "Norfolk Island" . "_pdbx_contact_author.country" "Northern Mariana Islands" . "_pdbx_contact_author.country" Norway . "_pdbx_contact_author.country" Oman . "_pdbx_contact_author.country" Pakistan . "_pdbx_contact_author.country" Palau . "_pdbx_contact_author.country" "Palestinian Territory" . "_pdbx_contact_author.country" Panama . "_pdbx_contact_author.country" "Papua New Guinea" . "_pdbx_contact_author.country" Paraguay . "_pdbx_contact_author.country" Peru . "_pdbx_contact_author.country" Philippines . "_pdbx_contact_author.country" Pitcairn . "_pdbx_contact_author.country" Poland . "_pdbx_contact_author.country" Portugal . "_pdbx_contact_author.country" "Puerto Rico" . "_pdbx_contact_author.country" Qatar . "_pdbx_contact_author.country" Reunion . "_pdbx_contact_author.country" Romania . "_pdbx_contact_author.country" "Russian Federation" . "_pdbx_contact_author.country" Rwanda . "_pdbx_contact_author.country" "Saint Barthelemy" . "_pdbx_contact_author.country" "Saint Helena, Ascension And Tristan Da Cunha" . "_pdbx_contact_author.country" "Saint Kitts And Nevis" . "_pdbx_contact_author.country" "Saint Lucia" . "_pdbx_contact_author.country" "Saint Martin (French Part)" . "_pdbx_contact_author.country" "Saint Pierre And Miquelon" . "_pdbx_contact_author.country" "Saint Vincent And The Grenadines" . "_pdbx_contact_author.country" Samoa . "_pdbx_contact_author.country" "San Marino" . "_pdbx_contact_author.country" "Sao Tome And Principe" . "_pdbx_contact_author.country" "Saudi Arabia" . "_pdbx_contact_author.country" Senegal . "_pdbx_contact_author.country" Serbia . "_pdbx_contact_author.country" Seychelles . "_pdbx_contact_author.country" "Sierra Leone" . "_pdbx_contact_author.country" Singapore . "_pdbx_contact_author.country" "Sint Maarten (Dutch Part)" . "_pdbx_contact_author.country" Slovakia . "_pdbx_contact_author.country" Slovenia . "_pdbx_contact_author.country" "Solomon Islands" . "_pdbx_contact_author.country" Somalia . "_pdbx_contact_author.country" "South Africa" . "_pdbx_contact_author.country" "South Georgia And The South Sandwich Islands" . "_pdbx_contact_author.country" "South Sudan" . "_pdbx_contact_author.country" Spain . "_pdbx_contact_author.country" "Sri Lanka" . "_pdbx_contact_author.country" Sudan . "_pdbx_contact_author.country" Suriname . "_pdbx_contact_author.country" "Svalbard And Jan Mayen" . "_pdbx_contact_author.country" Swaziland . "_pdbx_contact_author.country" Sweden . "_pdbx_contact_author.country" Switzerland . "_pdbx_contact_author.country" "Syrian Arab Republic" . "_pdbx_contact_author.country" Taiwan . "_pdbx_contact_author.country" Tajikistan . "_pdbx_contact_author.country" "Tanzania, United Republic Of" . "_pdbx_contact_author.country" Thailand . "_pdbx_contact_author.country" Timor-Leste . "_pdbx_contact_author.country" Togo . "_pdbx_contact_author.country" Tokelau . "_pdbx_contact_author.country" Tonga . "_pdbx_contact_author.country" "Trinidad And Tobago" . "_pdbx_contact_author.country" Tunisia . "_pdbx_contact_author.country" Turkey . "_pdbx_contact_author.country" Turkmenistan . "_pdbx_contact_author.country" "Turks And Caicos Islands" . "_pdbx_contact_author.country" Tuvalu . "_pdbx_contact_author.country" Uganda . "_pdbx_contact_author.country" Ukraine . "_pdbx_contact_author.country" "United Arab Emirates" . "_pdbx_contact_author.country" "United States Minor Outlying Islands" . "_pdbx_contact_author.country" Uruguay . "_pdbx_contact_author.country" Uzbekistan . "_pdbx_contact_author.country" Vanuatu . "_pdbx_contact_author.country" "Venezuela, Bolivarian Republic Of" . "_pdbx_contact_author.country" "Viet Nam" . "_pdbx_contact_author.country" "Virgin Islands, British" . "_pdbx_contact_author.country" "Virgin Islands, U.S." . "_pdbx_contact_author.country" "Wallis And Futuna" . "_pdbx_contact_author.country" "Western Sahara" . "_pdbx_contact_author.country" Yemen . "_pdbx_contact_author.country" Zambia . "_pdbx_contact_author.country" Zimbabwe . # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.country" # save_ # save__pdbx_contact_author.continent _item_description.description ; The continent of the author of the data block to whom correspondence should be addressed. ; # _item.name "_pdbx_contact_author.continent" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_contact_author.continent" _pdbx_item.mandatory_code no # loop_ _item_examples.case AFRICA ANTARTICA ASIA AUSTRALIA EUROPE "NORTH AMERICA" "SOUTH AMERICA" # loop_ _item_enumeration.value AFRICA ANTARTICA ASIA AUSTRALIA EUROPE "NORTH AMERICA" "SOUTH AMERICA" # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.continent" # save_ # save__pdbx_contact_author.phone _item_description.description ; The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended. ; # _item.name "_pdbx_contact_author.phone" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "12 (34) 947 7330" "947 732 0103 x8320" # _pdbx_item.name "_pdbx_contact_author.phone" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_contact_author.phone" _pdbx_item_description.description "Enter the complete telephone number, in any format you prefer. Please include all country and area codes." # _pdbx_item_examples.name "_pdbx_contact_author.phone" _pdbx_item_examples.case "01(617) 555-1212" _pdbx_item_examples.detail . # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.phone" # save_ # save__pdbx_contact_author.role _item_description.description " The role of this author in the project depositing this data." # _item.name "_pdbx_contact_author.role" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "principal investigator/group leader" "responsible scientist" investigator # loop_ _item_enumeration.value "principal investigator/group leader" "responsible scientist" investigator # _pdbx_item.name "_pdbx_contact_author.role" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_contact_author.role" _pdbx_item_description.description "Enter the role played by this contact person in this research. The Principal Investigator is the person holding the grant to the research project for which the structure is being deposited. The research grant may be held jointly by more than one person. In such cases add the information about the second Principal Investigator." # _pdbx_item_conditional_context.context_id WWPDB_NOT_PI _pdbx_item_conditional_context.action suppress-row _pdbx_item_conditional_context.item_name "_pdbx_contact_author.country" # save_ # save__pdbx_contact_author.organization_type _item_description.description " The organization type to which this author is affiliated." # _item.name "_pdbx_contact_author.organization_type" _item.category_id pdbx_contact_author _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case academic commercial government other # loop_ _item_enumeration.value academic commercial government other # _pdbx_item.name "_pdbx_contact_author.organization_type" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_contact_author.organization_type" _pdbx_item_description.description "Enter the type of organization you belong to: academic, industrial, government or other" # _pdbx_item_conditional_context.context_id WWPDB_ALWAYS_SUPPRESS _pdbx_item_conditional_context.action suppress-item _pdbx_item_conditional_context.item_name "_pdbx_contact_author.organization_type" # save_ # save__struct_ref_seq_dif.pdbx_ordinal _item_description.description " A synthetic integer primary key for this category." # _item.name "_struct_ref_seq_dif.pdbx_ordinal" _item.category_id struct_ref_seq_dif _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_struct_ref_seq_dif.rcsb_ordinal" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_SG_project _category.description ; Data items in the PDBX_CONTACT_AUTHOR category record details about the Structural Genomics Project and name and initials for each Center. ; _category.id pdbx_SG_project _category.mandatory_code no # _category_key.name "_pdbx_SG_project.id" # loop_ _category_group.id inclusive_group audit_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_SG_project.id 1 _pdbx_SG_project.project_name 'PSI, Protein Structure Initiative' _pdbx_SG_project.full_name_of_center 'Berkeley Structural Genomics Center' _pdbx_SG_project.initial_of_center BSGC ; # save_ # save__pdbx_SG_project.id _item_description.description " A unique integer identifier for this center" # _item.name "_pdbx_SG_project.id" _item.category_id pdbx_SG_project _item.mandatory_code yes # _item_type.code int # _item_examples.case " 1 2 3" # loop_ _item_enumeration.value 1 2 3 4 5 6 7 8 9 10 # save_ # save__pdbx_SG_project.project_name _item_description.description " The value identifies the Structural Genomics project." # _item.name "_pdbx_SG_project.project_name" _item.category_id pdbx_SG_project _item.mandatory_code no # _item_type.code text # _item_examples.case "PSI, Protein Structure Initiative" # loop_ _item_enumeration.value PSI:Biology "PSI, Protein Structure Initiative" "NIAID, National Institute of Allergy and Infectious Diseases" "NPPSFA, National Project on Protein Structural and Functional Analyses" "Enzyme Function Initiative" # _pdbx_item_description.name "_pdbx_SG_project.project_name" _pdbx_item_description.description "This specific Structural Genomics project name" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_SG_project.project_name" "Enzyme Function Initiative" . "_pdbx_SG_project.project_name" "NIAID, National Institute of Allergy and Infectious Diseases" . "_pdbx_SG_project.project_name" "NPPSFA, National Project on Protein Structural and Functional Analyses" . "_pdbx_SG_project.project_name" "PSI, Protein Structure Initiative" . "_pdbx_SG_project.project_name" PSI:Biology . # save_ # save__pdbx_SG_project.full_name_of_center _item_description.description " The value identifies the full name of center." # _item.name "_pdbx_SG_project.full_name_of_center" _item.category_id pdbx_SG_project _item.mandatory_code no # _item_type.code text # _item_examples.case "Midwest Center for Structural Genomics" # _pdbx_item_description.name "_pdbx_SG_project.full_name_of_center" _pdbx_item_description.description "The full name of Structural Genomics center" # loop_ _item_enumeration.detail _item_enumeration.value ATCG3D "Accelerated Technologies Center for Gene to 3D Structure" BIGS "Bacterial targets at IGS-CNRS, France" BSGC "Berkeley Structural Genomics Center" BSGI "Montreal-Kingston Bacterial Structural Genomics Initiative" CEBS "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes" CELLMAT "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions" CESG "Center for Eukaryotic Structural Genomics" CHSAM "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors" CHTSB "Center for High-Throughput Structural Biology" CSBID "Center for Structural Biology of Infectious Diseases" CSGID "Center for Structural Genomics of Infectious Diseases" CSMP "Center for Structures of Membrane Proteins" GPCR "GPCR Network" IFN "Atoms-to-Animals: The Immune Function Network" ISFI "Integrated Center for Structure and Function Innovation" ISPC "Israel Structural Proteomics Center" JCSG "Joint Center for Structural Genomics" MCMR "Midwest Center for Macromolecular Research" MCSG "Midwest Center for Structural Genomics" MPID "Center for Membrane Proteins of Infectious Diseases" MPP "Mitochondrial Protein Partnership" MPSBC "Membrane Protein Structural Biology Consortium" MPSbyNMR "Membrane Protein Structures by Solution NMR" MSGP "Marseilles Structural Genomics Program @ AFMB" MSGPP "Medical Structural Genomics of Pathogenic Protozoa" MTBI "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors" NatPro "Enzyme Discovery for Natural Product Biosynthesis" NPCXstals "Nucleocytoplasmic Transport: a Target for Cellular Control" NYCOMPS "New York Consortium on Membrane Protein Structure" NYSGRC "New York Structural Genomics Research Consortium" NYSGXRC "New York SGX Research Center for Structural Genomics" NYSGXRC "New York Structural GenomiX Research Consortium" NESG "Northeast Structural Genomics Consortium" NHRs "Partnership for Nuclear Receptor Signaling Code Biology" OCSP "Ontario Centre for Structural Proteomics" OPPF "Oxford Protein Production Facility" PCSEP "Program for the Characterization of Secreted Effector Proteins" PSF "Protein Structure Factory" RSGI "RIKEN Structural Genomics/Proteomics Initiative" S2F "Structure 2 Function Project" SASTAD "South Africa Structural Targets Annotation Database" SECSG "Southeast Collaboratory for Structural Genomics" SGC "Structural Genomics Consortium" SGCGES "Structural Genomics Consortium for Research on Gene Expression" SGPP "Structural Genomics of Pathogenic Protozoa Consortium" SPINE "Structural Proteomics in Europe" SPINE-2 "Structural Proteomics in Europe 2" SSGCID "Seattle Structural Genomics Center for Infectious Disease" SSPF "Scottish Structural Proteomics Facility" STEMCELL "Partnership for Stem Cell Biology" TBSGC "TB Structural Genomics Consortium" TCELL "Partnership for T-Cell Biology" TEMIMPS "Transcontinental EM Initiative for Membrane Protein Structure" TJMP "Structure-Function Studies of Tight Junction Membrane Proteins" TMPC "Transmembrane Protein Center" TransportPDB "Center for the X-ray Structure Determination of Human Transporters" UC4CDI "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes" XMTB "Mycobacterium Tuberculosis Structural Proteomics Project" YSG "Paris-Sud Yeast Structural Genomics" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_SG_project.full_name_of_center" "Accelerated Technologies Center for Gene to 3D Structure" . "_pdbx_SG_project.full_name_of_center" "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions" . "_pdbx_SG_project.full_name_of_center" "Atoms-to-Animals: The Immune Function Network" . "_pdbx_SG_project.full_name_of_center" "Bacterial targets at IGS-CNRS, France" . "_pdbx_SG_project.full_name_of_center" "Berkeley Structural Genomics Center" . "_pdbx_SG_project.full_name_of_center" "Center for Eukaryotic Structural Genomics" . "_pdbx_SG_project.full_name_of_center" "Center for High-Throughput Structural Biology" . "_pdbx_SG_project.full_name_of_center" "Center for Membrane Proteins of Infectious Diseases" . "_pdbx_SG_project.full_name_of_center" "Center for Structural Biology of Infectious Diseases" . "_pdbx_SG_project.full_name_of_center" "Center for Structural Genomics of Infectious Diseases" . "_pdbx_SG_project.full_name_of_center" "Center for Structures of Membrane Proteins" . "_pdbx_SG_project.full_name_of_center" "Center for the X-ray Structure Determination of Human Transporters" . "_pdbx_SG_project.full_name_of_center" "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes" . "_pdbx_SG_project.full_name_of_center" "Enzyme Discovery for Natural Product Biosynthesis" . "_pdbx_SG_project.full_name_of_center" "GPCR Network" . "_pdbx_SG_project.full_name_of_center" "Integrated Center for Structure and Function Innovation" . "_pdbx_SG_project.full_name_of_center" "Israel Structural Proteomics Center" . "_pdbx_SG_project.full_name_of_center" "Joint Center for Structural Genomics" . "_pdbx_SG_project.full_name_of_center" "Marseilles Structural Genomics Program @ AFMB" . "_pdbx_SG_project.full_name_of_center" "Medical Structural Genomics of Pathogenic Protozoa" . "_pdbx_SG_project.full_name_of_center" "Membrane Protein Structural Biology Consortium" . "_pdbx_SG_project.full_name_of_center" "Membrane Protein Structures by Solution NMR" . "_pdbx_SG_project.full_name_of_center" "Midwest Center for Macromolecular Research" . "_pdbx_SG_project.full_name_of_center" "Midwest Center for Structural Genomics" . "_pdbx_SG_project.full_name_of_center" "Mitochondrial Protein Partnership" . "_pdbx_SG_project.full_name_of_center" "Montreal-Kingston Bacterial Structural Genomics Initiative" . "_pdbx_SG_project.full_name_of_center" "Mycobacterium Tuberculosis Structural Proteomics Project" . "_pdbx_SG_project.full_name_of_center" "New York Consortium on Membrane Protein Structure" . "_pdbx_SG_project.full_name_of_center" "New York SGX Research Center for Structural Genomics" . "_pdbx_SG_project.full_name_of_center" "New York Structural GenomiX Research Consortium" . "_pdbx_SG_project.full_name_of_center" "New York Structural Genomics Research Consortium" . "_pdbx_SG_project.full_name_of_center" "Northeast Structural Genomics Consortium" . "_pdbx_SG_project.full_name_of_center" "Nucleocytoplasmic Transport: a Target for Cellular Control" . "_pdbx_SG_project.full_name_of_center" "Ontario Centre for Structural Proteomics" . "_pdbx_SG_project.full_name_of_center" "Oxford Protein Production Facility" . "_pdbx_SG_project.full_name_of_center" "Paris-Sud Yeast Structural Genomics" . "_pdbx_SG_project.full_name_of_center" "Partnership for Nuclear Receptor Signaling Code Biology" . "_pdbx_SG_project.full_name_of_center" "Partnership for Stem Cell Biology" . "_pdbx_SG_project.full_name_of_center" "Partnership for T-Cell Biology" . "_pdbx_SG_project.full_name_of_center" "Program for the Characterization of Secreted Effector Proteins" . "_pdbx_SG_project.full_name_of_center" "Protein Structure Factory" . "_pdbx_SG_project.full_name_of_center" "RIKEN Structural Genomics/Proteomics Initiative" . "_pdbx_SG_project.full_name_of_center" "Scottish Structural Proteomics Facility" . "_pdbx_SG_project.full_name_of_center" "Seattle Structural Genomics Center for Infectious Disease" . "_pdbx_SG_project.full_name_of_center" "South Africa Structural Targets Annotation Database" . "_pdbx_SG_project.full_name_of_center" "Southeast Collaboratory for Structural Genomics" . "_pdbx_SG_project.full_name_of_center" "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes" . "_pdbx_SG_project.full_name_of_center" "Structural Genomics Consortium" . "_pdbx_SG_project.full_name_of_center" "Structural Genomics Consortium for Research on Gene Expression" . "_pdbx_SG_project.full_name_of_center" "Structural Genomics of Pathogenic Protozoa Consortium" . "_pdbx_SG_project.full_name_of_center" "Structural Proteomics in Europe" . "_pdbx_SG_project.full_name_of_center" "Structural Proteomics in Europe 2" . "_pdbx_SG_project.full_name_of_center" "Structure 2 Function Project" . "_pdbx_SG_project.full_name_of_center" "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors" . "_pdbx_SG_project.full_name_of_center" "Structure-Function Studies of Tight Junction Membrane Proteins" . "_pdbx_SG_project.full_name_of_center" "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors" . "_pdbx_SG_project.full_name_of_center" "TB Structural Genomics Consortium" . "_pdbx_SG_project.full_name_of_center" "Transcontinental EM Initiative for Membrane Protein Structure" . "_pdbx_SG_project.full_name_of_center" "Transmembrane Protein Center" . # save_ # save__pdbx_SG_project.initial_of_center _item_description.description " The value identifies the full name of center." # _item.name "_pdbx_SG_project.initial_of_center" _item.category_id pdbx_SG_project _item.mandatory_code no # _item_type.code text # _item_examples.case JCSG # loop_ _item_enumeration.value _item_enumeration.detail ATCG3D "Accelerated Technologies Center for Gene to 3D Structure" BIGS "Bacterial targets at IGS-CNRS, France" BSGC "Berkeley Structural Genomics Center" BSGI "Montreal-Kingston Bacterial Structural Genomics Initiative" CEBS "Chaperone-Enabled Studies of Epigenetic Regulation Enzymes" CELLMAT "Assembly, Dynamics and Evolution of Cell-Cell and Cell-Matrix Adhesions" CESG "Center for Eukaryotic Structural Genomics" CHSAM "Structure, Dynamics and Activation Mechanisms of Chemokine Receptors" CHTSB "Center for High-Throughput Structural Biology" CSBID "Center for Structural Biology of Infectious Diseases" CSGID "Center for Structural Genomics of Infectious Diseases" CSMP "Center for Structures of Membrane Proteins" GPCR "GPCR Network" IFN "Atoms-to-Animals: The Immune Function Network" ISFI "Integrated Center for Structure and Function Innovation" ISPC "Israel Structural Proteomics Center" JCSG "Joint Center for Structural Genomics" MCMR "Midwest Center for Macromolecular Research" MCSG "Midwest Center for Structural Genomics" MPID "Center for Membrane Proteins of Infectious Diseases" MPP "Mitochondrial Protein Partnership" MPSBC "Membrane Protein Structural Biology Consortium" MPSbyNMR "Membrane Protein Structures by Solution NMR" MSGP "Marseilles Structural Genomics Program @ AFMB" MSGPP "Medical Structural Genomics of Pathogenic Protozoa" MTBI "Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors" NatPro "Enzyme Discovery for Natural Product Biosynthesis" NHRs "Partnership for Nuclear Receptor Signaling Code Biology" NPCXstals "Nucleocytoplasmic Transport: a Target for Cellular Control" NYCOMPS "New York Consortium on Membrane Protein Structure" NYSGRC "New York Structural Genomics Research Consortium" NYSGXRC "New York SGX Research Center for Structural Genomics" NYSGXRC "New York Structural GenomiX Research Consortium" NESG "Northeast Structural Genomics Consortium" OCSP "Ontario Centre for Structural Proteomics" OPPF "Oxford Protein Production Facility" PCSEP "Program for the Characterization of Secreted Effector Proteins" PSF "Protein Structure Factory" RSGI "RIKEN Structural Genomics/Proteomics Initiative" S2F "Structure 2 Function Project" SASTAD "South Africa Structural Targets Annotation Database" SECSG "Southeast Collaboratory for Structural Genomics" SGC "Structural Genomics Consortium" SGCGES "Structural Genomics Consortium for Research on Gene Expression" SGPP "Structural Genomics of Pathogenic Protozoa Consortium" SPINE "Structural Proteomics in Europe" SPINE-2 "Structural Proteomics in Europe 2" SSGCID "Seattle Structural Genomics Center for Infectious Disease" SSPF "Scottish Structural Proteomics Facility" STEMCELL "Partnership for Stem Cell Biology" TBSGC "TB Structural Genomics Consortium" TCELL "Partnership for T-Cell Biology" TEMIMPS "Transcontinental EM Initiative for Membrane Protein Structure" TJMP "Structure-Function Studies of Tight Junction Membrane Proteins" TMPC "Transmembrane Protein Center" TransportPDB "Center for the X-ray Structure Determination of Human Transporters" UC4CDI "Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes" XMTB "Mycobacterium Tuberculosis Structural Proteomics Project" YSG "Paris-Sud Yeast Structural Genomics" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_SG_project.initial_of_center" ATCG3D . "_pdbx_SG_project.initial_of_center" BIGS . "_pdbx_SG_project.initial_of_center" BSGC . "_pdbx_SG_project.initial_of_center" BSGI . "_pdbx_SG_project.initial_of_center" CEBS . "_pdbx_SG_project.initial_of_center" CELLMAT . "_pdbx_SG_project.initial_of_center" CESG . "_pdbx_SG_project.initial_of_center" CHSAM . "_pdbx_SG_project.initial_of_center" CHTSB . "_pdbx_SG_project.initial_of_center" CSBID . "_pdbx_SG_project.initial_of_center" CSGID . "_pdbx_SG_project.initial_of_center" CSMP . "_pdbx_SG_project.initial_of_center" GPCR . "_pdbx_SG_project.initial_of_center" IFN . "_pdbx_SG_project.initial_of_center" ISFI . "_pdbx_SG_project.initial_of_center" ISPC . "_pdbx_SG_project.initial_of_center" JCSG . "_pdbx_SG_project.initial_of_center" MCMR . "_pdbx_SG_project.initial_of_center" MCSG . "_pdbx_SG_project.initial_of_center" MPID . "_pdbx_SG_project.initial_of_center" MPP . "_pdbx_SG_project.initial_of_center" MPSBC . "_pdbx_SG_project.initial_of_center" MPSbyNMR . "_pdbx_SG_project.initial_of_center" MSGP . "_pdbx_SG_project.initial_of_center" MSGPP . "_pdbx_SG_project.initial_of_center" MTBI . "_pdbx_SG_project.initial_of_center" NESG . "_pdbx_SG_project.initial_of_center" NHRs . "_pdbx_SG_project.initial_of_center" NPCXstals . "_pdbx_SG_project.initial_of_center" NYCOMPS . "_pdbx_SG_project.initial_of_center" NYSGRC . "_pdbx_SG_project.initial_of_center" NYSGXRC . "_pdbx_SG_project.initial_of_center" NatPro . "_pdbx_SG_project.initial_of_center" OCSP . "_pdbx_SG_project.initial_of_center" OPPF . "_pdbx_SG_project.initial_of_center" PCSEP . "_pdbx_SG_project.initial_of_center" PSF . "_pdbx_SG_project.initial_of_center" RSGI . "_pdbx_SG_project.initial_of_center" S2F . "_pdbx_SG_project.initial_of_center" SASTAD . "_pdbx_SG_project.initial_of_center" SECSG . "_pdbx_SG_project.initial_of_center" SGC . "_pdbx_SG_project.initial_of_center" SGCGES . "_pdbx_SG_project.initial_of_center" SGPP . "_pdbx_SG_project.initial_of_center" SPINE . "_pdbx_SG_project.initial_of_center" SPINE-2 . "_pdbx_SG_project.initial_of_center" SSGCID . "_pdbx_SG_project.initial_of_center" SSPF . "_pdbx_SG_project.initial_of_center" STEMCELL . "_pdbx_SG_project.initial_of_center" TBSGC . "_pdbx_SG_project.initial_of_center" TCELL . "_pdbx_SG_project.initial_of_center" TEMIMPS . "_pdbx_SG_project.initial_of_center" TJMP . "_pdbx_SG_project.initial_of_center" TMPC . "_pdbx_SG_project.initial_of_center" TransportPDB . "_pdbx_SG_project.initial_of_center" UC4CDI . "_pdbx_SG_project.initial_of_center" XMTB . "_pdbx_SG_project.initial_of_center" YSG . # save_ # save_pdbx_atom_site_aniso_tls _category.description ; Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details about the TLS contribution to anisotropic displacement parameters. ; _category.id pdbx_atom_site_aniso_tls _category.mandatory_code no # loop_ _category_key.name "_pdbx_atom_site_aniso_tls.id" "_pdbx_atom_site_aniso_tls.tls_group_id" # loop_ _category_group.id inclusive_group atom_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_atom_site_aniso_tls.id _pdbx_atom_site_aniso_tls.type_symbol _pdbx_atom_site_aniso_tls.auth_atom_id _pdbx_atom_site_aniso_tls.auth_comp_id _pdbx_atom_site_aniso_tls.auth_asym_id _pdbx_atom_site_aniso_tls.auth_seq_id _pdbx_atom_site_aniso_tls.U_tls[1][1] _pdbx_atom_site_aniso_tls.U_tls[2][2] _pdbx_atom_site_aniso_tls.U_tls[3][3] _pdbx_atom_site_aniso_tls.U_tls[1][2] _pdbx_atom_site_aniso_tls.U_tls[1][3] _pdbx_atom_site_aniso_tls.U_tls[2][3] _pdbx_atom_site_aniso_tls.tls_group_id 1 C CB SER A 8 2541 2835 3175 676 -827 341 1 2 O OG SER A 8 3708 3876 4181 633 -724 342 1 3 C C SER A 8 7054 7457 7553 619 -966 344 1 4 O O SER A 8 6837 7210 7184 567 -974 341 1 5 N N SER A 8 5792 6180 6271 538 -778 290 1 6 C CA SER A 8 8440 8771 8935 616 -861 331 1 # ---- abbreviated ---- ; # save_ # save__pdbx_atom_site_aniso_tls.id _item_description.description ; This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.id" _item_linked.parent_name "_atom_site.id" # save_ # save__pdbx_atom_site_aniso_tls.type_symbol _item_description.description ; This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. ; # _item.name "_pdbx_atom_site_aniso_tls.type_symbol" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.type_symbol" _item_linked.parent_name "_atom_site.type_symbol" # save_ # save__pdbx_atom_site_aniso_tls.tls_group_id _item_description.description ; This data item identifies the TLS group membership for this atom. ; # _item.name "_pdbx_atom_site_aniso_tls.tls_group_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.tls_group_id" _item_linked.parent_name "_pdbx_refine_tls.id" # save_ # save__pdbx_atom_site_aniso_tls.auth_comp_id _item_description.description ; This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.auth_comp_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_atom_site_aniso_tls.auth_seq_id _item_description.description ; This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.auth_seq_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_atom_site_aniso_tls.auth_atom_id _item_description.description ; This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.auth_atom_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_atom_site_aniso_tls.auth_asym_id _item_description.description ; This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.auth_asym_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_atom_site_aniso_tls.PDB_ins_code _item_description.description ; This data item is a pointer to _atom_site.pdbx_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.PDB_ins_code" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_atom_site_aniso_tls.label_alt_id _item_description.description ; This data item is a pointer to _atom_sites_alt.id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.label_alt_id" _item.mandatory_code yes _item.category_id pdbx_atom_site_aniso_tls # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_alt_id" _item_linked.parent_name "_atom_sites_alt.id" # save_ # save__pdbx_atom_site_aniso_tls.label_asym_id _item_description.description ; This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.label_asym_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_atom_site_aniso_tls.label_atom_id _item_description.description ; This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.label_atom_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # save_ # save__pdbx_atom_site_aniso_tls.label_comp_id _item_description.description ; This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.label_comp_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_atom_site_aniso_tls.label_seq_id _item_description.description ; This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_atom_site_aniso_tls.label_seq_id" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_atom_site_aniso_tls.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_atom_site_aniso_tls.U_tls[1][1] _item_description.description ; The [1][1] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][1]" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__pdbx_atom_site_aniso_tls.U_tls[2][2] _item_description.description ; The [2][2] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_pdbx_atom_site_aniso_tls.U_tls[2][2]" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__pdbx_atom_site_aniso_tls.U_tls[3][3] _item_description.description ; The [3][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_pdbx_atom_site_aniso_tls.U_tls[3][3]" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__pdbx_atom_site_aniso_tls.U_tls[1][2] _item_description.description ; The [1][2] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][2]" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__pdbx_atom_site_aniso_tls.U_tls[1][3] _item_description.description ; The [1][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_pdbx_atom_site_aniso_tls.U_tls[1][3]" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save__pdbx_atom_site_aniso_tls.U_tls[2][3] _item_description.description ; The [2][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row. ; # _item.name "_pdbx_atom_site_aniso_tls.U_tls[2][3]" _item.category_id pdbx_atom_site_aniso_tls _item.mandatory_code yes # _item_sub_category.id matrix # _item_type.code float # _item_units.code angstroms_squared # save_ # save_pdbx_nmr_details _category.description ; Experimental details of the NMR study that have not been described elsewhere in this deposition. ; _category.id pdbx_nmr_details _category.mandatory_code no # _category_key.name "_pdbx_nmr_details.entry_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # save_ # save__pdbx_nmr_details.entry_id _item_description.description " The entry ID for the structure determination." # _item.name "_pdbx_nmr_details.entry_id" _item.category_id pdbx_nmr_details _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nmr_details.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_nmr_details.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_details.text _item_description.description " Additional details describing the NMR experiment." # _item.name "_pdbx_nmr_details.text" _item.category_id pdbx_nmr_details _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case ; This structure was determined using standard 2D homonuclear techniques. ; ; The structure was determined using triple-resonance NMR spectroscopy. ; # _item_aliases.alias_name "_rcsb_nmr_details.text" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_sample_details _category.description ; Complete description of each NMR sample, including the solvent system used. ; _category.id pdbx_nmr_sample_details _category.mandatory_code no # _category_key.name "_pdbx_nmr_sample_details.solution_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail ; This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. ; _category_examples.case ; loop_ _pdbx_nmr_sample_details.solution_id _pdbx_nmr_sample_details.solvent_system _pdbx_nmr_sample_details.contents 1 MCP-1 '2 mM U-15N,13C, H2O 90 %, D2O 10 %' 2 MCP-1 '1 mM U-50% 15N, MCP-1 1 mM U-50% 13C, H2O 90 %, D2O 10 %' 3 MCP-1 '2 mM U-15N, H2O 90 %, D2O 10 %' ; # save_ # save__pdbx_nmr_sample_details.solution_id _item_description.description ; The name (number) of the sample. ; # _item.name "_pdbx_nmr_sample_details.solution_id" _item.category_id pdbx_nmr_sample_details _item.mandatory_code yes # _item_type.code code # _pdbx_item.name "_pdbx_nmr_sample_details.solution_id" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_sample_details.solution_id" _pdbx_item_description.description "The number that uniquely identifies this sample from the others listed in the entry." # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_rcsb_nmr_sample_details.solution_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_sample_details.contents _item_description.description ; A complete description of each NMR sample. Include the concentration and concentration units for each component (include buffers, etc.). For each component describe the isotopic composition, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labeled biomolecule is designated by NA: U-13C; NA-K,H ; # _item.name "_pdbx_nmr_sample_details.contents" _item.category_id pdbx_nmr_sample_details _item.mandatory_code no # _item_type.code text # _item_examples.case ; 2mM Ribonuclease U-15N,13C; 50mM phosphate buffer NA; 90% H2O, 10% D2O ; # _item_aliases.alias_name "_rcsb_nmr_sample_details.contents" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_sample_details.solvent_system _item_description.description ; The solvent system used for this sample. ; # _item.name "_pdbx_nmr_sample_details.solvent_system" _item.category_id pdbx_nmr_sample_details _item.mandatory_code no # _item_type.code text # _pdbx_item.name "_pdbx_nmr_sample_details.solvent_system" _pdbx_item.mandatory_code yes # _item_examples.case ; 90% H2O, 10% D2O ; # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_sample_details.solvent_system" "90% H2O/10% D2O" . "_pdbx_nmr_sample_details.solvent_system" "93% H2O/7% D2O" . "_pdbx_nmr_sample_details.solvent_system" "95% H2O/5% D2O" . "_pdbx_nmr_sample_details.solvent_system" "50% H2O/50% D2O" . "_pdbx_nmr_sample_details.solvent_system" "100% D2O" . "_pdbx_nmr_sample_details.solvent_system" acetone . "_pdbx_nmr_sample_details.solvent_system" chloroform . "_pdbx_nmr_sample_details.solvent_system" DMSO . "_pdbx_nmr_sample_details.solvent_system" ethanol/water . "_pdbx_nmr_sample_details.solvent_system" methanol . "_pdbx_nmr_sample_details.solvent_system" "trifluoroacetic acid" . "_pdbx_nmr_sample_details.solvent_system" trifluoroethanol/water . # _pdbx_item_enumeration_details.name "_pdbx_nmr_sample_details.solvent_system" _pdbx_item_enumeration_details.closed_flag no # _item_aliases.alias_name "_rcsb_nmr_sample_details.solvent_system" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_exptl_sample _category.description ; The chemical constituents of each NMR sample. Each sample is identified by a number and each component in the sample is identified by name. ; _category.id pdbx_nmr_exptl_sample _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_exptl_sample.solution_id" "_pdbx_nmr_exptl_sample.component" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # loop_ _category_examples.detail _category_examples.case ; Example 1 This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. ; ; loop_ _pdbx_nmr_exptl_sample.solution_id _pdbx_nmr_exptl_sample.component _pdbx_nmr_exptl_sample.concentration _pdbx_nmr_exptl_sample.concentration_units _pdbx_nmr_exptl_sample.isotopic_labeling 1 MCP-1 2 'mM' 'U-15N,13C' 1 H2O 90 '%' . 1 D2O 10 '%' . ; ; Example 2 This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. ; ; loop_ _pdbx_nmr_exptl_sample.solution_id _pdbx_nmr_exptl_sample.component _pdbx_nmr_exptl_sample.concentration _pdbx_nmr_exptl_sample.concentration_units _pdbx_nmr_exptl_sample.isotopic_labeling 2 MCP-1 1 'mM' 'U-50% 15N' 2 H2O 90 '%' . 2 D2O 10 '%' . ; # save_ # save__pdbx_nmr_exptl_sample.solution_id _item_description.description " The name (number) of the sample." # _item.name "_pdbx_nmr_exptl_sample.solution_id" _item.category_id pdbx_nmr_exptl_sample _item.mandatory_code yes # _pdbx_item.name "_pdbx_nmr_exptl_sample.solution_id" _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_rcsb_nmr_exptl_sample.solution_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample.component _item_description.description " The name of each component in the sample" # _item.name "_pdbx_nmr_exptl_sample.component" _item.category_id pdbx_nmr_exptl_sample _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case ribonuclease "DNA strand 1" "TRIS buffer" "sodium chloride" H2O D2O # _item_aliases.alias_name "_rcsb_nmr_exptl_sample.component" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample.concentration _item_description.description " The concentration value of the component." # _item.name "_pdbx_nmr_exptl_sample.concentration" _item.category_id pdbx_nmr_exptl_sample _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_exptl_sample.concentration" _pdbx_item.mandatory_code yes # _item_type.code float # _item_range.minimum 0 _item_range.maximum . # loop_ _item_examples.case 2.0 2.7 0.01 # _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample.concentration_range _item_description.description " The concentration range for the component." # _item.name "_pdbx_nmr_exptl_sample.concentration_range" _item.category_id pdbx_nmr_exptl_sample _item.mandatory_code no # _item_type.code float-range # loop_ _item_examples.case 2.0-2.2 2.7-3.5 0.01-0.05 # _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration_range" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample.concentration_units _item_description.description " The concentration units of the component." # _item.name "_pdbx_nmr_exptl_sample.concentration_units" _item.category_id pdbx_nmr_exptl_sample _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "mg/mL for mg per milliliter" "mM for millimolar" "% for percent by volume" # loop_ _item_enumeration.value _item_enumeration.detail % "percent by volume" mM millimolar mg/mL "mg per milliliter" nM nanomolar pM picomolar M molar g/L "grams per liter" ug/mL "microgram per milliter" mg milligrams mg/L "milligrams per liter" mg/uL "milligrams per microliter" ug/uL "micrograms per microliter" uM micromolar v/v "volume to volume" w/v "mass-volume percent" w/w "weight to weight" "% w/v" "percent weight to volume" "% w/w" "percent weight to weight" "% v/v" "percent volume to volume" saturated . na . # _pdbx_item.name "_pdbx_nmr_exptl_sample.concentration_units" _pdbx_item.mandatory_code yes # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_exptl_sample.concentration_units" M Molar "_pdbx_nmr_exptl_sample.concentration_units" mM millimolar "_pdbx_nmr_exptl_sample.concentration_units" uM micromolar "_pdbx_nmr_exptl_sample.concentration_units" nM nanomolar "_pdbx_nmr_exptl_sample.concentration_units" pM picomolar "_pdbx_nmr_exptl_sample.concentration_units" % percent "_pdbx_nmr_exptl_sample.concentration_units" v/v "volume to volume" "_pdbx_nmr_exptl_sample.concentration_units" w/v "weight to volume percent" "_pdbx_nmr_exptl_sample.concentration_units" w/w . "_pdbx_nmr_exptl_sample.concentration_units" "% v/v" . "_pdbx_nmr_exptl_sample.concentration_units" "% w/v" . "_pdbx_nmr_exptl_sample.concentration_units" "% w/w" . "_pdbx_nmr_exptl_sample.concentration_units" mg/mL "mg per milliliter" "_pdbx_nmr_exptl_sample.concentration_units" g/L "grams per liter" "_pdbx_nmr_exptl_sample.concentration_units" mg/L . "_pdbx_nmr_exptl_sample.concentration_units" mg/uL . "_pdbx_nmr_exptl_sample.concentration_units" ug/mL . "_pdbx_nmr_exptl_sample.concentration_units" ug/uL . "_pdbx_nmr_exptl_sample.concentration_units" saturated . "_pdbx_nmr_exptl_sample.concentration_units" na . # _item_aliases.alias_name "_rcsb_nmr_exptl_sample.concentration_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample.isotopic_labeling _item_description.description ; The isotopic composition of each component, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labled biomolecule is designated by NA: U-13C; NA-K,H ; # _item.name "_pdbx_nmr_exptl_sample.isotopic_labeling" _item.category_id pdbx_nmr_exptl_sample _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_exptl_sample.isotopic_labeling" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_exptl_sample.isotopic_labeling" _pdbx_item_description.description "The isotopic labelling composition of each component. Include % labelling level if known, 'U-' for uniform (random) labelling, 'NA-' for natural abundance, and given residue for selective residue labelling." # loop_ _item_examples.case U-13C,15N U-2H # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_exptl_sample.isotopic_labeling" "natural abundance" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 15N]" "Uniformly labeled with 15N at a level of 99 percent" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-98% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-90% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-15N]" "Uniformly labeled with 15N at an unknown percentage" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C]" "Uniformly labeled with 13C at a level of 10 percent" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C]" "Uniformly labeled with 13C at an unknown percentage" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C; U-100% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 13C; U-99% 15N]" "Uniformly labeled with 13C at 99 percent and 15N at 99 percent" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-98% 13C; U-98% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C; U-95% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-95% 13C; U-90% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C; U-100% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-10% 13C; U-99% 15N]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]" "Uniformly labeled with 13C and 15N at unknown percentages" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 13C; U-100% 15N; U-80% 2H]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N; U-2H]" "Uniformly labeled with 13C$ 15N$ and 2H at unknown percentages" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-100% 2H]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-99% 2H]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-2H]" . "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Ade" "All adenine nucleotides labeled fully with both 13C and 15N" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Cyt" "All cytosine nucleotides labeled fully with both 13C and 15N" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Gua" "All guanine nucleotides labeled fully with both 13C and 15N" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-13C; U-15N]-Ura" "All uracil nucleotides labeled fully with both 13C and 15N" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[U-15N]-Leu" "Uniformly labeled 15N Leu residues" "_pdbx_nmr_exptl_sample.isotopic_labeling" "[95% 13CA]-Trp" "All Trp residues labeled 95 percent with 13C in the CA position" # _pdbx_item_enumeration_details.name "_pdbx_nmr_exptl_sample.isotopic_labeling" _pdbx_item_enumeration_details.closed_flag no # _pdbx_item_examples.name "_pdbx_nmr_exptl_sample.isotopic_labeling" _pdbx_item_examples.case "U-13C; NA-K,H; U-95% 15N Thymine" _pdbx_item_examples.detail . # _item_aliases.alias_name "_rcsb_nmr_exptl_sample.isotopic_labeling" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_exptl_sample_conditions _category.description ; The experimental conditions used to for each sample. Each set of conditions is identified by a numerical code. ; _category.id pdbx_nmr_exptl_sample_conditions _category.mandatory_code no # _category_key.name "_pdbx_nmr_exptl_sample_conditions.conditions_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail " This example was taken from a pH stability study." _category_examples.case ; loop_ _pdbx_nmr_exptl_sample_conditions.conditions_id _pdbx_nmr_exptl_sample_conditions.temperature _pdbx_nmr_exptl_sample_conditions.pressure _pdbx_nmr_exptl_sample_conditions.pH _pdbx_nmr_exptl_sample_conditions.ionic_strength 1 298 ambient 7 '25mM NaCl' 2 298 ambient 3 '25mM NaCl' ; # save_ # save__pdbx_nmr_exptl_sample_conditions.conditions_id _item_description.description " The condition number as defined above." # _item.name "_pdbx_nmr_exptl_sample_conditions.conditions_id" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code yes # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.conditions_id" _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.conditions_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample_conditions.temperature _item_description.description ; The temperature (in kelvin) at which NMR data were collected. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.temperature" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code float-range # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.temperature" _pdbx_item.mandatory_code yes # _item_examples.case 298 # _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.temperature" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample_conditions.pressure_units _item_description.description " The units of pressure at which NMR data were collected." # _item.name "_pdbx_nmr_exptl_sample_conditions.pressure_units" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pressure_units" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pressure_units" _pdbx_item_description.description "Units of the sample condition pressure." # _item_type.code code # loop_ _item_examples.case Pa atm Torr # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_exptl_sample_conditions.pressure_units" Pa "Pascal, 1 Pa = 1 N m^-2" "_pdbx_nmr_exptl_sample_conditions.pressure_units" bar "bar, 1 bar = 10^5 Pa" "_pdbx_nmr_exptl_sample_conditions.pressure_units" atm "atmosphere, 1 atm = 1.01325 * 10^5 Pa, atm is not a SI unit" "_pdbx_nmr_exptl_sample_conditions.pressure_units" mmHg "millimetres of mercury, 1 mmHg = 133.3224 Pa, mmHg is not a SI unit" "_pdbx_nmr_exptl_sample_conditions.pressure_units" Torr "Torricelli, 1 Torr = 133.322 Pa, Torr is not a SI unit" "_pdbx_nmr_exptl_sample_conditions.pressure_units" mbar millibar # _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pressure_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample_conditions.pressure _item_description.description " The pressure at which NMR data were collected." # _item.name "_pdbx_nmr_exptl_sample_conditions.pressure" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pressure" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case ambient 1atm # _pdbx_item_examples.name "_pdbx_nmr_exptl_sample_conditions.pressure" _pdbx_item_examples.case 1 _pdbx_item_examples.detail . # _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pressure" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample_conditions.pH _item_description.description " The pH at which the NMR data were collected." # _item.name "_pdbx_nmr_exptl_sample_conditions.pH" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pH" _pdbx_item.mandatory_code yes # _item_type.code float-range # loop_ _item_examples.case 3.1 7.0 # _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.pH" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl_sample_conditions.ionic_strength _item_description.description ; The ionic strength at which the NMR data were collected -in lieu of this enter the concentration and identity of the salt in the sample. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength" _pdbx_item_description.description "The ionic strength at which NMR data were collected. Alternatively, give the concentration and identity of the salt in the sample." # _item_aliases.alias_name "_rcsb_nmr_exptl_sample_conditions.ionic_strength" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_spectrometer _category.description ; The details about each spectrometer used to collect data for this deposition. ; _category.id pdbx_nmr_spectrometer _category.mandatory_code no # _category_key.name "_pdbx_nmr_spectrometer.spectrometer_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail " The instruments described here are the ones used for the MCP-1 studies." _category_examples.case ; loop_ _pdbx_nmr_spectrometer.spectrometer_id _pdbx_nmr_spectrometer.type _pdbx_nmr_spectrometer.field_strength 1 'Bruker AMX' 600 2 'Bruker AMX' 500 ; # save_ # save__pdbx_nmr_spectrometer.spectrometer_id _item_description.description ; Assign a numerical ID to each instrument. ; # _item.name "_pdbx_nmr_spectrometer.spectrometer_id" _item.category_id pdbx_nmr_spectrometer _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_rcsb_nmr_spectrometer.spectrometer_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_spectrometer.model _item_description.description ; The model of the NMR spectrometer. ; # _item.name "_pdbx_nmr_spectrometer.model" _item.category_id pdbx_nmr_spectrometer _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_spectrometer.model" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case AVANCE "AVANCE II" "AVANCE III" "AVANCE III HD" WH WM AM AMX DMX DRX MSL OMEGA "OMEGA PSG" GX GSX A AL EC EX LA ECP VXRS UNITY UNITYPLUS INOVA # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_spectrometer.model" A . "_pdbx_nmr_spectrometer.model" AL . "_pdbx_nmr_spectrometer.model" AM Bruker "_pdbx_nmr_spectrometer.model" AMX Bruker "_pdbx_nmr_spectrometer.model" ARX Bruker "_pdbx_nmr_spectrometer.model" AVANCE Bruker "_pdbx_nmr_spectrometer.model" "AVANCE AM" Bruker "_pdbx_nmr_spectrometer.model" "AVANCE AMX" Bruker "_pdbx_nmr_spectrometer.model" "AVANCE DMX" Bruker "_pdbx_nmr_spectrometer.model" "AVANCE DRX" Bruker "_pdbx_nmr_spectrometer.model" "AVANCE II" Bruker "_pdbx_nmr_spectrometer.model" "AVANCE III" Bruker "_pdbx_nmr_spectrometer.model" "AVANCE III HD" Bruker "_pdbx_nmr_spectrometer.model" "AVANCE NEO" Bruker "_pdbx_nmr_spectrometer.model" CMX Bruker "_pdbx_nmr_spectrometer.model" "Direct Drive" Agilent "_pdbx_nmr_spectrometer.model" DMX Bruker "_pdbx_nmr_spectrometer.model" DPX Bruker "_pdbx_nmr_spectrometer.model" DRX Bruker "_pdbx_nmr_spectrometer.model" MSL Bruker "_pdbx_nmr_spectrometer.model" WH . "_pdbx_nmr_spectrometer.model" WM . "_pdbx_nmr_spectrometer.model" EC . "_pdbx_nmr_spectrometer.model" EX . "_pdbx_nmr_spectrometer.model" LA . "_pdbx_nmr_spectrometer.model" ECA JEOL "_pdbx_nmr_spectrometer.model" ECP JEOL "_pdbx_nmr_spectrometer.model" "Uniform NMR System" Varian "_pdbx_nmr_spectrometer.model" INOVA Varian "_pdbx_nmr_spectrometer.model" UNITY Varian "_pdbx_nmr_spectrometer.model" UNITYPLUS Varian "_pdbx_nmr_spectrometer.model" VXRS Varian "_pdbx_nmr_spectrometer.model" Gemini GE "_pdbx_nmr_spectrometer.model" GN GE "_pdbx_nmr_spectrometer.model" GSX GE "_pdbx_nmr_spectrometer.model" GX GE "_pdbx_nmr_spectrometer.model" OMEGA GE "_pdbx_nmr_spectrometer.model" "OMEGA PSG" GE # _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.model" _pdbx_item_enumeration_details.closed_flag no # _item_aliases.alias_name "_rcsb_nmr_spectrometer.model" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_spectrometer.type _item_description.description ; Select the instrument manufacturer(s) and the model(s) of the NMR(s) used for this work. ; # _item.name "_pdbx_nmr_spectrometer.type" _item.category_id pdbx_nmr_spectrometer _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "Bruker WH" "Bruker WM" "Bruker AM" "Bruker AMX" "Bruker DMX" "Bruker DRX" "Bruker MSL" "Bruker AVANCE" "GE Omega" "GE Omega PSG" "JEOL GX" "JEOL GSX" "JEOL A" "JEOL AL" "JEOL EC" "JEOL EX" "JEOL LA" "JEOL ECP" "Varian VXRS" "Varian UNITY" "Varian UNITYplus" "Varian INOVA" other # _item_aliases.alias_name "_rcsb_nmr_spectrometer.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_spectrometer.manufacturer _item_description.description ; The name of the manufacturer of the spectrometer. ; # _item.name "_pdbx_nmr_spectrometer.manufacturer" _item.category_id pdbx_nmr_spectrometer _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_spectrometer.manufacturer" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case Varian Bruker JEOL GE # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_spectrometer.manufacturer" Bruker . "_pdbx_nmr_spectrometer.manufacturer" GE . "_pdbx_nmr_spectrometer.manufacturer" JEOL . "_pdbx_nmr_spectrometer.manufacturer" Varian . "_pdbx_nmr_spectrometer.manufacturer" Agilent . "_pdbx_nmr_spectrometer.manufacturer" Cambridge . "_pdbx_nmr_spectrometer.manufacturer" Oxford . "_pdbx_nmr_spectrometer.manufacturer" FBML . "_pdbx_nmr_spectrometer.manufacturer" Nicolet "Company does not exist" "_pdbx_nmr_spectrometer.manufacturer" Home-built . "_pdbx_nmr_spectrometer.manufacturer" na . # _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.manufacturer" _pdbx_item_enumeration_details.closed_flag no # _item_aliases.alias_name "_rcsb_nmr_spectrometer.manufacturer" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_spectrometer.field_strength _item_description.description ; The field strength in MHz of the spectrometer ; # _item.name "_pdbx_nmr_spectrometer.field_strength" _item.category_id pdbx_nmr_spectrometer _item.mandatory_code no # _pdbx_item_description.name "_pdbx_nmr_spectrometer.field_strength" _pdbx_item_description.description "Select the field strength in MHz" # _pdbx_item.name "_pdbx_nmr_spectrometer.field_strength" _pdbx_item.mandatory_code yes # _item_type.code float # loop_ _item_examples.case 360 400 500 600 750 800 850 900 950 1000 # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_spectrometer.field_strength" 90 . "_pdbx_nmr_spectrometer.field_strength" 120 . "_pdbx_nmr_spectrometer.field_strength" 140 . "_pdbx_nmr_spectrometer.field_strength" 200 . "_pdbx_nmr_spectrometer.field_strength" 250 . "_pdbx_nmr_spectrometer.field_strength" 270 . "_pdbx_nmr_spectrometer.field_strength" 300 . "_pdbx_nmr_spectrometer.field_strength" 350 . "_pdbx_nmr_spectrometer.field_strength" 360 . "_pdbx_nmr_spectrometer.field_strength" 400 . "_pdbx_nmr_spectrometer.field_strength" 450 . "_pdbx_nmr_spectrometer.field_strength" 470 . "_pdbx_nmr_spectrometer.field_strength" 500 . "_pdbx_nmr_spectrometer.field_strength" 550 . "_pdbx_nmr_spectrometer.field_strength" 590 . "_pdbx_nmr_spectrometer.field_strength" 600 . "_pdbx_nmr_spectrometer.field_strength" 700 . "_pdbx_nmr_spectrometer.field_strength" 800 . "_pdbx_nmr_spectrometer.field_strength" 900 . "_pdbx_nmr_spectrometer.field_strength" 720 . "_pdbx_nmr_spectrometer.field_strength" 750 . "_pdbx_nmr_spectrometer.field_strength" 850 . "_pdbx_nmr_spectrometer.field_strength" 920 . "_pdbx_nmr_spectrometer.field_strength" 950 . "_pdbx_nmr_spectrometer.field_strength" 1000 . "_pdbx_nmr_spectrometer.field_strength" 1100 . "_pdbx_nmr_spectrometer.field_strength" 1200 . # _pdbx_item_enumeration_details.name "_pdbx_nmr_spectrometer.field_strength" # _item_aliases.alias_name "_rcsb_nmr_spectrometer.field_strength" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_exptl _category.description ; In this section, enter information on those experiments that were used to generate constraint data. For each NMR experiment indicate which sample and which sample conditions were used for the experiment. ; _category.id pdbx_nmr_exptl _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_exptl.experiment_id" "_pdbx_nmr_exptl.conditions_id" "_pdbx_nmr_exptl.solution_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail " This example was taken from the MCP-1 study." _category_examples.case ; loop_ _pdbx_nmr_exptl.experiment_id _pdbx_nmr_exptl.solution_id _pdbx_nmr_exptl.conditions_id _pdbx_nmr_exptl.type 1 3 1 '3D_15N-separated_NOESY' 2 1 1 '3D_13C-separated_NOESY' 3 1 2 '4D_13C/15N-separated_NOESY' 4 1 1 '4D_13C-separated_NOESY' 5 1 1 '3D_15N-separated_ROESY' 6 3 1 '3D_13C-separated_ROESY' ; # save_ # save__pdbx_nmr_exptl.experiment_id _item_description.description " A numerical ID for each experiment." # _item.name "_pdbx_nmr_exptl.experiment_id" _item.category_id pdbx_nmr_exptl _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_rcsb_nmr_exptl.experiment_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl.conditions_id _item_description.description " The number to identify the set of sample conditions." # _item.name "_pdbx_nmr_exptl.conditions_id" _item.category_id pdbx_nmr_exptl _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_rcsb_nmr_exptl.conditions_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_description.name "_pdbx_nmr_exptl.conditions_id" _pdbx_item_description.description "The previously specified sample conditions ID and label, identifying the conditions in each of these experiments." # save_ # save__pdbx_nmr_exptl.solution_id _item_description.description ; The solution_id from the Experimental Sample to identify the sample that these conditions refer to. [Remember to save the entries here before returning to the Experimental Sample form] ; # _item.name "_pdbx_nmr_exptl.solution_id" _item.category_id pdbx_nmr_exptl _item.mandatory_code yes # _item_type.code code # _pdbx_item_description.name "_pdbx_nmr_exptl.solution_id" _pdbx_item_description.description "The previously specified sample ID and label, identifying which sample was used in each of these experiments." # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_rcsb_nmr_exptl.solution_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_exptl.type _item_description.description " The type of NMR experiment." # _item.name "_pdbx_nmr_exptl.type" _item.category_id pdbx_nmr_exptl _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_exptl.type" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "2D NOESY" 3D_15N-separated_NOESY 3D_13C-separated_NOESY 4D_13C-separated_NOESY 4D_13C/15N-separated_NOESY 3D_15N-separated_ROESY 3D_13C-separated_ROESY HNCA-J HNHA DQF-COSY P-COSY PE-COSY E-COSY # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_exptl.type" "2D 1H-15N HSQC" . "_pdbx_nmr_exptl.type" "2D 1H-15N HSQC NH2 only" . "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC" . "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC aliphatic" . "_pdbx_nmr_exptl.type" "2D 1H-13C HSQC aromatic" . "_pdbx_nmr_exptl.type" "2D 1H-1H TOCSY" . "_pdbx_nmr_exptl.type" "2D DQF-COSY" . "_pdbx_nmr_exptl.type" "2D 1H-1H COSY" . "_pdbx_nmr_exptl.type" "2D 1H-1H NOESY" . "_pdbx_nmr_exptl.type" "3D CBCA(CO)NH" . "_pdbx_nmr_exptl.type" "3D C(CO)NH" . "_pdbx_nmr_exptl.type" "3D HNCO" . "_pdbx_nmr_exptl.type" "3D HNCA" . "_pdbx_nmr_exptl.type" "3D HNCACB" . "_pdbx_nmr_exptl.type" "3D HBHA(CO)NH" . "_pdbx_nmr_exptl.type" "3D HN(CO)CA" . "_pdbx_nmr_exptl.type" "3D H(CCO)NH" . "_pdbx_nmr_exptl.type" "3D HCCH-TOCSY" . "_pdbx_nmr_exptl.type" "3D HNHA" . "_pdbx_nmr_exptl.type" "3D 1H-15N NOESY" . "_pdbx_nmr_exptl.type" "3D 1H-15N TOCSY" . "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY" . "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY aliphatic" . "_pdbx_nmr_exptl.type" "3D 1H-13C NOESY aromatic" . "_pdbx_nmr_exptl.type" "3D HNHB" . "_pdbx_nmr_exptl.type" "3D HCCH-COSY" . "_pdbx_nmr_exptl.type" "3D HCACO" . "_pdbx_nmr_exptl.type" "3D HN(COCA)CB" . # _pdbx_item_enumeration_details.name "_pdbx_nmr_exptl.type" _pdbx_item_enumeration_details.closed_flag no # _item_aliases.alias_name "_rcsb_nmr_exptl.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_software _category.description ; Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include the name of the software, the author of the software and the version used. ; _category.id pdbx_nmr_software _category.mandatory_code no # _category_key.name "_pdbx_nmr_software.ordinal" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail " This example describes the software used in the MCP-1 study." _category_examples.case ; loop_ _pdbx_nmr_software.ordinal _pdbx_nmr_software.name _pdbx_nmr_software.authors _pdbx_nmr_software.version _pdbx_nmr_software.classification 1 UXNMR Bruker 940501.3 'collection' 2 FELIX Hare 1.1 'processing' 3 ANSIG Kraulis 3.0 'data analysis' 4 X-PLOR Brunger 3.8 'structure calculation' ; # save_ # save__pdbx_nmr_software.ordinal _item_description.description ; An ordinal index for this category ; # _item.name "_pdbx_nmr_software.ordinal" _item.category_id pdbx_nmr_software _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_software.ordinal" _pdbx_item_description.description "The number that uniquely identifies this software from the others listed in the entry." # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_rcsb_nmr_software.ordinal" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_software.classification _item_description.description " The purpose of the software." # _item.name "_pdbx_nmr_software.classification" _item.category_id pdbx_nmr_software _item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_software.classification" _pdbx_item_description.description "The term that best describes the purpose of the software." # loop_ _item_examples.case collection processing "data analysis" "structure solution" refinement "iterative matrix relaxation" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_software.classification" collection . "_pdbx_nmr_software.classification" "chemical shift assignment" . "_pdbx_nmr_software.classification" "chemical shift calculation" . "_pdbx_nmr_software.classification" "data analysis" . "_pdbx_nmr_software.classification" "geometry optimization" . "_pdbx_nmr_software.classification" "peak picking" . "_pdbx_nmr_software.classification" processing . "_pdbx_nmr_software.classification" refinement . "_pdbx_nmr_software.classification" "structure calculation" . # _item_aliases.alias_name "_rcsb_nmr_software.classification" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_software.name _item_description.description " The name of the software used for the task." # _item.name "_pdbx_nmr_software.name" _item.category_id pdbx_nmr_software _item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_software.name" _pdbx_item_description.description "The name of the software used for this procedure." # loop_ _item_examples.case ANSIG AURELIA AZARA CHARMM CoMAND CORMA DIANA DYANA DSPACE DISGEO DGII DISMAN DINOSAUR DISCOVER FELIX FT_NMR GROMOS IRMA MARDIGRAS NMRPipe SA UXNMR VNMR X-PLOR XWINNMR # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_software.name" NAME . "_pdbx_nmr_software.name" 3D-DART . "_pdbx_nmr_software.name" 3DNA . "_pdbx_nmr_software.name" 4D-CHAINS . "_pdbx_nmr_software.name" 4DSPOT . "_pdbx_nmr_software.name" ABACUS . "_pdbx_nmr_software.name" ACME . "_pdbx_nmr_software.name" ADAPT-NMR . "_pdbx_nmr_software.name" AGNuS . "_pdbx_nmr_software.name" ALMOST . "_pdbx_nmr_software.name" Amber . "_pdbx_nmr_software.name" AmberTools . "_pdbx_nmr_software.name" AMIX . "_pdbx_nmr_software.name" AnalysisAssign . "_pdbx_nmr_software.name" ANATOLIA . "_pdbx_nmr_software.name" Anglesearch . "_pdbx_nmr_software.name" ANSIG . "_pdbx_nmr_software.name" APES . "_pdbx_nmr_software.name" AQUA . "_pdbx_nmr_software.name" ARIA . "_pdbx_nmr_software.name" ARIA2alpha . "_pdbx_nmr_software.name" ARMOR . "_pdbx_nmr_software.name" ArShift . "_pdbx_nmr_software.name" ARTINA . "_pdbx_nmr_software.name" ASCAN . "_pdbx_nmr_software.name" ASDP . "_pdbx_nmr_software.name" ATNOS . "_pdbx_nmr_software.name" ATSAS . "_pdbx_nmr_software.name" AUDANA . "_pdbx_nmr_software.name" AURELIA . "_pdbx_nmr_software.name" AUREMOL . "_pdbx_nmr_software.name" AutoAssign . "_pdbx_nmr_software.name" AutoDock . "_pdbx_nmr_software.name" AutoProc . "_pdbx_nmr_software.name" AutoStructure . "_pdbx_nmr_software.name" AVS . "_pdbx_nmr_software.name" Azara . "_pdbx_nmr_software.name" BACKTOR . "_pdbx_nmr_software.name" BACUS . "_pdbx_nmr_software.name" BATCH . "_pdbx_nmr_software.name" BATMAN . "_pdbx_nmr_software.name" BIOGRAF . "_pdbx_nmr_software.name" BIRDER . "_pdbx_nmr_software.name" Burrow-owl . "_pdbx_nmr_software.name" CALIBA . "_pdbx_nmr_software.name" calRW . "_pdbx_nmr_software.name" calRW+ . "_pdbx_nmr_software.name" CambridgeCS . "_pdbx_nmr_software.name" CAMERA . "_pdbx_nmr_software.name" CamShift . "_pdbx_nmr_software.name" CamShift-MD . "_pdbx_nmr_software.name" CANDID . "_pdbx_nmr_software.name" CAPP . "_pdbx_nmr_software.name" CARA . "_pdbx_nmr_software.name" CATCH23 . "_pdbx_nmr_software.name" CATIA . "_pdbx_nmr_software.name" CCNMR . "_pdbx_nmr_software.name" "CcpNmr Analysis" . "_pdbx_nmr_software.name" "CcpNmr Analysis Assign" . "_pdbx_nmr_software.name" "CcpNmr ChemBuild" . "_pdbx_nmr_software.name" "CcpNmr Analysis Metabolomics" . "_pdbx_nmr_software.name" "CcpNmr Analysis Screen" . "_pdbx_nmr_software.name" CHA3Shift . "_pdbx_nmr_software.name" CHARMM . "_pdbx_nmr_software.name" CHARMM-GUI . "_pdbx_nmr_software.name" CHEMEX . "_pdbx_nmr_software.name" CHESHIRE . "_pdbx_nmr_software.name" CHIFIT . "_pdbx_nmr_software.name" Chimera . "_pdbx_nmr_software.name" CINDY . "_pdbx_nmr_software.name" CING . "_pdbx_nmr_software.name" Circos . "_pdbx_nmr_software.name" cleaner3D . "_pdbx_nmr_software.name" "CLUSTAL W/X" . "_pdbx_nmr_software.name" "Cluster 3.0" . "_pdbx_nmr_software.name" CMXW . "_pdbx_nmr_software.name" CNS . "_pdbx_nmr_software.name" CNSSOLVE . "_pdbx_nmr_software.name" CNX . "_pdbx_nmr_software.name" COMPASS . "_pdbx_nmr_software.name" CoMAND . "_pdbx_nmr_software.name" "Complete SCS search" . "_pdbx_nmr_software.name" CONCOORD . "_pdbx_nmr_software.name" CONGEN . "_pdbx_nmr_software.name" CORMA . "_pdbx_nmr_software.name" CPMD . "_pdbx_nmr_software.name" CSCDP . "_pdbx_nmr_software.name" "CS-RDC-NOE Rosetta" . "_pdbx_nmr_software.name" CS-ROSETTA . "_pdbx_nmr_software.name" CS23D . "_pdbx_nmr_software.name" CSI . "_pdbx_nmr_software.name" curvefit . "_pdbx_nmr_software.name" Curves . "_pdbx_nmr_software.name" Curves+ . "_pdbx_nmr_software.name" CYANA . "_pdbx_nmr_software.name" CYRANGE . "_pdbx_nmr_software.name" DADAS . "_pdbx_nmr_software.name" DANGLE . "_pdbx_nmr_software.name" Delta . "_pdbx_nmr_software.name" DGEOM . "_pdbx_nmr_software.name" DIAMOD . "_pdbx_nmr_software.name" DIANA . "_pdbx_nmr_software.name" DINOSAUR . "_pdbx_nmr_software.name" DipoCoup . "_pdbx_nmr_software.name" Discover . "_pdbx_nmr_software.name" "Discovery Studio" . "_pdbx_nmr_software.name" DISGEO . "_pdbx_nmr_software.name" DISMAN . "_pdbx_nmr_software.name" DISNMR . "_pdbx_nmr_software.name" DNAminiCarlo . "_pdbx_nmr_software.name" Dreamwalker . "_pdbx_nmr_software.name" DSPACE . "_pdbx_nmr_software.name" DSSP . "_pdbx_nmr_software.name" DUPLEX . "_pdbx_nmr_software.name" DYANA . "_pdbx_nmr_software.name" DYNAMO . "_pdbx_nmr_software.name" "Dynamic Meccano" . "_pdbx_nmr_software.name" EC-NMR . "_pdbx_nmr_software.name" ELM . "_pdbx_nmr_software.name" EMBOSS . "_pdbx_nmr_software.name" ENSEMBLE . "_pdbx_nmr_software.name" EREF . "_pdbx_nmr_software.name" EZ-ASSIGN . "_pdbx_nmr_software.name" FANMEM . "_pdbx_nmr_software.name" FANTOM . "_pdbx_nmr_software.name" FAWN . "_pdbx_nmr_software.name" Felix . "_pdbx_nmr_software.name" FindCore . "_pdbx_nmr_software.name" FINDFAM . "_pdbx_nmr_software.name" FIRM . "_pdbx_nmr_software.name" FISI . "_pdbx_nmr_software.name" Flexible-meccano . "_pdbx_nmr_software.name" FMCGUI . "_pdbx_nmr_software.name" Foldit . "_pdbx_nmr_software.name" FuDA . "_pdbx_nmr_software.name" G2G . "_pdbx_nmr_software.name" GAPRO . "_pdbx_nmr_software.name" GARANT . "_pdbx_nmr_software.name" GASyCS . "_pdbx_nmr_software.name" Gaussian . "_pdbx_nmr_software.name" GeNMR . "_pdbx_nmr_software.name" GENXPK . "_pdbx_nmr_software.name" Gifa . "_pdbx_nmr_software.name" GLOMSA . "_pdbx_nmr_software.name" GLXCC . "_pdbx_nmr_software.name" GRAMM-X . "_pdbx_nmr_software.name" GROMACS . "_pdbx_nmr_software.name" GROMOS . "_pdbx_nmr_software.name" GUARDD . "_pdbx_nmr_software.name" HABAS . "_pdbx_nmr_software.name" HADDOCK . "_pdbx_nmr_software.name" HBPLUS . "_pdbx_nmr_software.name" hmsIST . "_pdbx_nmr_software.name" HOLE . "_pdbx_nmr_software.name" HYPER . "_pdbx_nmr_software.name" HyperChem . "_pdbx_nmr_software.name" ICMD . "_pdbx_nmr_software.name" "In-house / custom" . "_pdbx_nmr_software.name" INCA . "_pdbx_nmr_software.name" INDYANA . "_pdbx_nmr_software.name" "Inferential Structure Determination (ISD)" . "_pdbx_nmr_software.name" INFIT . "_pdbx_nmr_software.name" Insight . "_pdbx_nmr_software.name" "Insight II" . "_pdbx_nmr_software.name" interhlx . "_pdbx_nmr_software.name" I-PINE . "_pdbx_nmr_software.name" IRMA . "_pdbx_nmr_software.name" JUMNA . "_pdbx_nmr_software.name" KUJIRA . "_pdbx_nmr_software.name" MacroModel . "_pdbx_nmr_software.name" MAGRO . "_pdbx_nmr_software.name" MagRO-NMRView . "_pdbx_nmr_software.name" MAPPER . "_pdbx_nmr_software.name" MARBLE . "_pdbx_nmr_software.name" MARDIGRAS . "_pdbx_nmr_software.name" MARS . "_pdbx_nmr_software.name" MATCH . "_pdbx_nmr_software.name" Mathematica . "_pdbx_nmr_software.name" Matlab . "_pdbx_nmr_software.name" MC-Sym . "_pdbx_nmr_software.name" MCASSIGN . "_pdbx_nmr_software.name" MCCL . "_pdbx_nmr_software.name" MDDGUI . "_pdbx_nmr_software.name" MddNMR . "_pdbx_nmr_software.name" MEDUSA . "_pdbx_nmr_software.name" "MestreLab (Mnova / MestReNova / MestReC)" . "_pdbx_nmr_software.name" MFT . "_pdbx_nmr_software.name" MIDGE . "_pdbx_nmr_software.name" miniCarlo . "_pdbx_nmr_software.name" Minuit . "_pdbx_nmr_software.name" MNMR . "_pdbx_nmr_software.name" ModelFree . "_pdbx_nmr_software.name" MODELLER . "_pdbx_nmr_software.name" Module . "_pdbx_nmr_software.name" "Module 2" . "_pdbx_nmr_software.name" MOE . "_pdbx_nmr_software.name" MOLMOL . "_pdbx_nmr_software.name" MolProbity . "_pdbx_nmr_software.name" MolSkop . "_pdbx_nmr_software.name" Monte . "_pdbx_nmr_software.name" MORASS . "_pdbx_nmr_software.name" MORCAD . "_pdbx_nmr_software.name" MULDER . "_pdbx_nmr_software.name" MUNIN . "_pdbx_nmr_software.name" NAB . "_pdbx_nmr_software.name" NAMD . "_pdbx_nmr_software.name" NAMFIS . "_pdbx_nmr_software.name" NDEE . "_pdbx_nmr_software.name" NESSY . "_pdbx_nmr_software.name" NHFIT . "_pdbx_nmr_software.name" "NMR Structure Tools" . "_pdbx_nmr_software.name" NMR-SPIRIT . "_pdbx_nmr_software.name" nmr2st . "_pdbx_nmr_software.name" NMRCLUST . "_pdbx_nmr_software.name" NMRDraw . "_pdbx_nmr_software.name" NMRCompass . "_pdbx_nmr_software.name" NMRe . "_pdbx_nmr_software.name" NMRest . "_pdbx_nmr_software.name" NMRFAM-SPARKY . "_pdbx_nmr_software.name" NMRFx . "_pdbx_nmr_software.name" nmrglue . "_pdbx_nmr_software.name" NMRLAB . "_pdbx_nmr_software.name" NMRPipe . "_pdbx_nmr_software.name" NMRspy . "_pdbx_nmr_software.name" NMRSwarm . "_pdbx_nmr_software.name" NMRView . "_pdbx_nmr_software.name" NMRViewJ . "_pdbx_nmr_software.name" NOAH . "_pdbx_nmr_software.name" NOEID . "_pdbx_nmr_software.name" NOEMOL . "_pdbx_nmr_software.name" NOTE . "_pdbx_nmr_software.name" NUCFIT . "_pdbx_nmr_software.name" NUCHEMICS . "_pdbx_nmr_software.name" NUCLSQ . "_pdbx_nmr_software.name" Numbat . "_pdbx_nmr_software.name" O . "_pdbx_nmr_software.name" Olivia . "_pdbx_nmr_software.name" Omega . "_pdbx_nmr_software.name" OPAL . "_pdbx_nmr_software.name" OPALp . "_pdbx_nmr_software.name" Orderten_SVD . "_pdbx_nmr_software.name" OTOKO . "_pdbx_nmr_software.name" PACES . "_pdbx_nmr_software.name" PALES . "_pdbx_nmr_software.name" PANAV . "_pdbx_nmr_software.name" PARADYANA . "_pdbx_nmr_software.name" PASA . "_pdbx_nmr_software.name" PASTA . "_pdbx_nmr_software.name" PASTE/PAPST . "_pdbx_nmr_software.name" PdbStat . "_pdbx_nmr_software.name" PECAN . "_pdbx_nmr_software.name" "PELE web server" . "_pdbx_nmr_software.name" PEPFLEX-II . "_pdbx_nmr_software.name" pfit . "_pdbx_nmr_software.name" PINE . "_pdbx_nmr_software.name" "PINE Server" . "_pdbx_nmr_software.name" PINE-SPARKY . "_pdbx_nmr_software.name" PINT . "_pdbx_nmr_software.name" PIPATH . "_pdbx_nmr_software.name" PIPP . "_pdbx_nmr_software.name" PISTACHIO . "_pdbx_nmr_software.name" PLATON . "_pdbx_nmr_software.name" PLUMED . "_pdbx_nmr_software.name" PLUMED2 . "_pdbx_nmr_software.name" Poky . "_pdbx_nmr_software.name" PONDEROSA . "_pdbx_nmr_software.name" PONDEROSA-C/S . "_pdbx_nmr_software.name" POSE . "_pdbx_nmr_software.name" PREDITOR . "_pdbx_nmr_software.name" PRESTO . "_pdbx_nmr_software.name" Prime . "_pdbx_nmr_software.name" "PROCHECK / PROCHECK-NMR" . "_pdbx_nmr_software.name" PRODRG . "_pdbx_nmr_software.name" ProFit . "_pdbx_nmr_software.name" PROMOTIF . "_pdbx_nmr_software.name" Pronto . "_pdbx_nmr_software.name" Pronto3D . "_pdbx_nmr_software.name" PROSA . "_pdbx_nmr_software.name" "Protein Constructor" . "_pdbx_nmr_software.name" PSEUDODYANA . "_pdbx_nmr_software.name" PSEUDOREM . "_pdbx_nmr_software.name" PSVS . "_pdbx_nmr_software.name" PyMOL . "_pdbx_nmr_software.name" PyRPF . "_pdbx_nmr_software.name" QM/MM . "_pdbx_nmr_software.name" qMDD . "_pdbx_nmr_software.name" QUANTA . "_pdbx_nmr_software.name" QUEEN . "_pdbx_nmr_software.name" RADAR . "_pdbx_nmr_software.name" RANDMARDI . "_pdbx_nmr_software.name" RasMol . "_pdbx_nmr_software.name" RASP . "_pdbx_nmr_software.name" RDC-PANDA . "_pdbx_nmr_software.name" rDOCK . "_pdbx_nmr_software.name" RECOORD . "_pdbx_nmr_software.name" REDCAT . "_pdbx_nmr_software.name" REDcRAFT . "_pdbx_nmr_software.name" REGINE . "_pdbx_nmr_software.name" relax . "_pdbx_nmr_software.name" RelaxFit . "_pdbx_nmr_software.name" RELAZ . "_pdbx_nmr_software.name" REPENT . "_pdbx_nmr_software.name" RESTRICT . "_pdbx_nmr_software.name" Rosetta . "_pdbx_nmr_software.name" "Rowland NMR Toolkit (RNMRTK)" . "_pdbx_nmr_software.name" RUNMR . "_pdbx_nmr_software.name" S3EPY . "_pdbx_nmr_software.name" SANE . "_pdbx_nmr_software.name" SCRUB . "_pdbx_nmr_software.name" SCULPTOR . "_pdbx_nmr_software.name" SCWRL . "_pdbx_nmr_software.name" SHIFTCALC . "_pdbx_nmr_software.name" SHIFTX . "_pdbx_nmr_software.name" Shine . "_pdbx_nmr_software.name" SideR . "_pdbx_nmr_software.name" "Signal Separation Algorithm (SSA)" . "_pdbx_nmr_software.name" SIMPSON . "_pdbx_nmr_software.name" smartnotebook . "_pdbx_nmr_software.name" Smol . "_pdbx_nmr_software.name" SNARF . "_pdbx_nmr_software.name" SOLARIA . "_pdbx_nmr_software.name" SOPHIE . "_pdbx_nmr_software.name" Sparky . "_pdbx_nmr_software.name" SPARTA . "_pdbx_nmr_software.name" SPARTA+ . "_pdbx_nmr_software.name" SPEDREF . "_pdbx_nmr_software.name" SPHINX/LINSHA . "_pdbx_nmr_software.name" SpinEvolution . "_pdbx_nmr_software.name" SPINS . "_pdbx_nmr_software.name" SpinSight . "_pdbx_nmr_software.name" SpinWorks . "_pdbx_nmr_software.name" SPIRIT . "_pdbx_nmr_software.name" SPSCAN . "_pdbx_nmr_software.name" STAPP . "_pdbx_nmr_software.name" "Structural Fitting" . "_pdbx_nmr_software.name" SUPPOSE . "_pdbx_nmr_software.name" Swiss-PdbViewer . "_pdbx_nmr_software.name" SYBYL . "_pdbx_nmr_software.name" SYBYL-X . "_pdbx_nmr_software.name" TALOS . "_pdbx_nmr_software.name" TALOS-N . "_pdbx_nmr_software.name" TALOS+ . "_pdbx_nmr_software.name" tecmag . "_pdbx_nmr_software.name" TENSOR . "_pdbx_nmr_software.name" TENSOR2 . "_pdbx_nmr_software.name" Tinker . "_pdbx_nmr_software.name" TopSpin . "_pdbx_nmr_software.name" TRIPOS . "_pdbx_nmr_software.name" TORC . "_pdbx_nmr_software.name" Turbo-Frodo . "_pdbx_nmr_software.name" UBNMR . "_pdbx_nmr_software.name" "UCSF Chimera" . "_pdbx_nmr_software.name" "UCSF MidasPlus" . "_pdbx_nmr_software.name" UNIO . "_pdbx_nmr_software.name" UXNMR . "_pdbx_nmr_software.name" VADAR . "_pdbx_nmr_software.name" VEMBED . "_pdbx_nmr_software.name" VERIFY3D . "_pdbx_nmr_software.name" VMD . "_pdbx_nmr_software.name" VNMR . "_pdbx_nmr_software.name" VnmrJ . "_pdbx_nmr_software.name" "WHAT IF" . "_pdbx_nmr_software.name" xcrvfit . "_pdbx_nmr_software.name" XEASY . "_pdbx_nmr_software.name" Xipp . "_pdbx_nmr_software.name" Xndee . "_pdbx_nmr_software.name" X-PLOR . "_pdbx_nmr_software.name" "X-PLOR NIH" . "_pdbx_nmr_software.name" XVNMR . "_pdbx_nmr_software.name" XwinNMR . "_pdbx_nmr_software.name" XSSP . "_pdbx_nmr_software.name" xyza2pipe . "_pdbx_nmr_software.name" YARIA . "_pdbx_nmr_software.name" YARM . "_pdbx_nmr_software.name" YASAP . "_pdbx_nmr_software.name" YASARA . # _item_aliases.alias_name "_rcsb_nmr_software.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_software.version _item_description.description " The version of the software." # _item.name "_pdbx_nmr_software.version" _item.category_id pdbx_nmr_software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 940501.3 2.1 # _item_aliases.alias_name "_rcsb_nmr_software.version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_software.authors _item_description.description ; The name of the authors of the software used in this procedure. ; # _item.name "_pdbx_nmr_software.authors" _item.category_id pdbx_nmr_software _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Brunger Guentert # _pdbx_item.name "_pdbx_nmr_software.authors" _pdbx_item.mandatory_code yes # _item_aliases.alias_name "_rcsb_nmr_software.authors" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_constraints _category.description " This section provides a tabulation of constraint data." _category.id pdbx_nmr_constraints _category.mandatory_code no # _category_key.name "_pdbx_nmr_constraints.entry_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail ; This example uses the data from the MCP-1 structure determination. Remember this is a dimer so there are intersubunit constraints as well as intrasubunit constraints. ; _category_examples.case ; loop_ _pdbx_nmr_constraints.entry_id _pdbx_nmr_constraints.NOE_constraints_total _pdbx_nmr_constraints.NOE_intraresidue_total_count _pdbx_nmr_constraints.NOE_sequential_total_count _pdbx_nmr_constraints.NOE_medium_range_total_count _pdbx_nmr_constraints.NOE_long_range_total_count _pdbx_nmr_constraints.protein_phi_angle_constraints_total_count 1ABC 4458 1144 272 1004 1356 96 ; # save_ # save__pdbx_nmr_constraints.entry_id _item_description.description ; You can leave this blank as an ID will be assigned by the MSD to the constraint file. ; # _item.name "_pdbx_nmr_constraints.entry_id" _item.category_id pdbx_nmr_constraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nmr_constraints.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_nmr_constraints.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_constraints_total _item_description.description ; The total number of all NOE constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NOE_constraints_total" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 4458 # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_constraints_total" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_intraresidue_total_count _item_description.description ; The total number of all intraresidue, [i-j]=0, NOE constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NOE_intraresidue_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 1144 # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_intraresidue_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_interentity_total_count _item_description.description ; The total number of interentity, NOE constraints used in the final structure calculation. This field should only be if system is complex -i.e more than one entity e.g. a dimer or ligand-protein complex ; # _item.name "_pdbx_nmr_constraints.NOE_interentity_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 272 # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_interentity_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_sequential_total_count _item_description.description ; The total number of sequential, [i-j]=1, NOE constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NOE_sequential_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 1004 # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_sequential_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_medium_range_total_count _item_description.description ; The total number of medium range 1<[i-j]<=5 NOE constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NOE_medium_range_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 682 # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_medium_range_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_long_range_total_count _item_description.description ; The total number of long range [i-j]>5 NOE constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NOE_long_range_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 1356 # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_long_range_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.protein_phi_angle_constraints_total_count _item_description.description ; The total number of phi angle constraints used in the final structure calculation ; # _item.name "_pdbx_nmr_constraints.protein_phi_angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 96 # _item_aliases.alias_name "_rcsb_nmr_constraints.protein_phi_angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.protein_psi_angle_constraints_total_count _item_description.description ; The total number of psi angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.protein_psi_angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 0 # _item_aliases.alias_name "_rcsb_nmr_constraints.protein_psi_angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.protein_chi_angle_constraints_total_count _item_description.description ; The total number of chi angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.protein_chi_angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 66 # _item_aliases.alias_name "_rcsb_nmr_constraints.protein_chi_angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.protein_other_angle_constraints_total_count _item_description.description ; The total number of other angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.protein_other_angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 0 # _item_aliases.alias_name "_rcsb_nmr_constraints.protein_other_angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_interproton_distance_evaluation _item_description.description " Describe the method used to quantify the NOE and ROE values." # _item.name "_pdbx_nmr_constraints.NOE_interproton_distance_evaluation" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case ; NOE buildup curves with 50, 75, 150 ms mixing times were analyzed. ; ; Noesy cross peak intensities were classified into three different catagories with distances of 1.8-2.7 A, 1.8-3.5 A, 1.8- 5.0 A for strong, medium and weak NOEs. ; # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_interproton_distance_evaluation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_pseudoatom_corrections _item_description.description " Describe any corrections made for pseudoatoms" # _item.name "_pdbx_nmr_constraints.NOE_pseudoatom_corrections" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case ; Pseudo-atoms nomenclature and corrections according to Wuethrich, Billeter, and Braun, J. Mol.Biol.(1983) 169, 949-961. ; ; Pseudoatoms were not used. ; # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_pseudoatom_corrections" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NOE_motional_averaging_correction _item_description.description "Describe any corrections that were made to the NOE data for motional averaging." # _item.name "_pdbx_nmr_constraints.NOE_motional_averaging_correction" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code text # _item_examples.case "Replace with item example text" # _item_aliases.alias_name "_rcsb_nmr_constraints.NOE_motional_averaging_correction" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.hydrogen_bond_constraints_total_count _item_description.description ; The total number of hydrogen bond constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.hydrogen_bond_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 6 # _item_aliases.alias_name "_rcsb_nmr_constraints.hydrogen_bond_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.disulfide_bond_constraints_total_count _item_description.description ; The total number of disulfide bond constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.disulfide_bond_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 3 # _item_aliases.alias_name "_rcsb_nmr_constraints.disulfide_bond_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count _item_description.description ; The total number of nucleic acid alpha-angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NA_alpha-angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 18 # _item_aliases.alias_name "_rcsb_nmr_constraints.NA_alpha-angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NA_beta-angle_constraints_total_count _item_description.description ; The total number of nucleic acid beta-angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NA_beta-angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 24 # _item_aliases.alias_name "_rcsb_nmr_constraints.NA_beta-angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count _item_description.description ; The total number of nucleic acid gamma-angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NA_gamma-angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 12 # _item_aliases.alias_name "_rcsb_nmr_constraints.NA_gamma-angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NA_delta-angle_constraints_total_count _item_description.description ; The total number of nucleic acid delta-angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NA_delta-angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 15 # _item_aliases.alias_name "_rcsb_nmr_constraints.NA_delta-angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count _item_description.description ; The total number of nucleic acid epsilon-angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NA_epsilon-angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 31 # _item_aliases.alias_name "_rcsb_nmr_constraints.NA_epsilon-angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NA_chi-angle_constraints_total_count _item_description.description ; The total number of nucleic acid chi-angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NA_chi-angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 15 # _item_aliases.alias_name "_rcsb_nmr_constraints.NA_chi-angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NA_other-angle_constraints_total_count _item_description.description ; The total number of nucleic acid other-angle constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NA_other-angle_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 5 # _item_aliases.alias_name "_rcsb_nmr_constraints.NA_other-angle_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count _item_description.description ; The total number of nucleic acid sugar pucker constraints used in the final structure calculation. ; # _item.name "_pdbx_nmr_constraints.NA_sugar_pucker_constraints_total_count" _item.category_id pdbx_nmr_constraints _item.mandatory_code no # _item_type.code int # _item_examples.case 10 # _item_aliases.alias_name "_rcsb_nmr_constraints.NA_sugar_pucker_constraints_total_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_ensemble _category.description ; This category contains the information that describes the ensemble of deposited structures. If only an average structure has been deposited skip this section. ; _category.id pdbx_nmr_ensemble _category.mandatory_code no # _category_key.name "_pdbx_nmr_ensemble.entry_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail "This example uses the data from the MCP-1 study." _category_examples.case ; loop_ _pdbx_nmr_ensemble.entry_id _pdbx_nmr_ensemble.conformers_calculated_total_number _pdbx_nmr_ensemble.conformers_submitted_total_number _pdbx_nmr_ensemble.conformer_selection_criteria _pdbx_nmr_ensemble.representative_conformer 1ABC 40 20 'structures with the least restraint violations' 1 ; # save_ # save__pdbx_nmr_ensemble.entry_id _item_description.description " Leave this blank as the ID is provided by the MSD" # _item.name "_pdbx_nmr_ensemble.entry_id" _item.category_id pdbx_nmr_ensemble _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nmr_ensemble.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_nmr_ensemble.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.conformers_calculated_total_number _item_description.description " The total number of conformer (models) that were calculated in the final round." # _item.name "_pdbx_nmr_ensemble.conformers_calculated_total_number" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_ensemble.conformers_calculated_total_number" _pdbx_item.mandatory_code yes # _item_type.code int # _item_range.minimum 0 _item_range.maximum . # _item_examples.case 40 # _item_aliases.alias_name "_rcsb_nmr_ensemble.conformers_calculated_total_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.conformers_submitted_total_number _item_description.description " The number of conformer (models) that are submitted for the ensemble." # _item.name "_pdbx_nmr_ensemble.conformers_submitted_total_number" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_ensemble.conformers_submitted_total_number" _pdbx_item.mandatory_code yes # _item_type.code int # _item_range.minimum 0 _item_range.maximum . # _item_examples.case 20 # _item_aliases.alias_name "_rcsb_nmr_ensemble.conformers_submitted_total_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.conformer_selection_criteria _item_description.description ; By highlighting the appropriate choice(s), describe how the submitted conformer (models) were selected. ; # _item.name "_pdbx_nmr_ensemble.conformer_selection_criteria" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code text # _pdbx_item.name "_pdbx_nmr_ensemble.conformer_selection_criteria" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_ensemble.conformer_selection_criteria" _pdbx_item_description.description "Select the appropriate phrase to describe how the submitted conformer (models) were selected." # loop_ _item_examples.case "structures with the lowest energy" "structures with the least restraint violations" "structures with acceptable covalent geometry" "structures with favorable non-bond energy" "target function" "back calculated data agree with experimental NOESY spectrum" "all calculated structures submitted" ; The submitted conformer models are the 25 structures with the lowest energy. ; ; The submitted conformer models are those with the fewest number of constraint violations. ; # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_ensemble.conformer_selection_criteria" "all calculated structures submitted" . "_pdbx_nmr_ensemble.conformer_selection_criteria" "back calculated data agree with experimental NOESY spectrum" . "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with the lowest energy" . "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with the least restraint violations" . "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with acceptable covalent geometry" . "_pdbx_nmr_ensemble.conformer_selection_criteria" "structures with favorable non-bond energy" . "_pdbx_nmr_ensemble.conformer_selection_criteria" "target function" . # _pdbx_item_enumeration_details.name "_pdbx_nmr_ensemble.conformer_selection_criteria" _pdbx_item_enumeration_details.closed_flag no # _item_aliases.alias_name "_rcsb_nmr_ensemble.conformer_selection_criteria" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.representative_conformer _item_description.description " The number of the conformer identified as most representative." # _item.name "_pdbx_nmr_ensemble.representative_conformer" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_ensemble.representative_conformer" _pdbx_item.mandatory_code yes # _item_type.code int # _item_range.minimum 0 _item_range.maximum . # _item_examples.case 20 # _item_aliases.alias_name "_rcsb_nmr_ensemble.representative_conformer" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.average_constraints_per_residue _item_description.description " The average number of constraints per residue for the ensemble" # _item.name "_pdbx_nmr_ensemble.average_constraints_per_residue" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code int # _item_examples.case 30.2 # _item_aliases.alias_name "_rcsb_nmr_ensemble.average_constraints_per_residue" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.average_constraint_violations_per_residue _item_description.description ; The average number of constraint violations on a per residue basis for the ensemble. ; # _item.name "_pdbx_nmr_ensemble.average_constraint_violations_per_residue" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code int # _item_examples.case 0.25 # _item_aliases.alias_name "_rcsb_nmr_ensemble.average_constraint_violations_per_residue" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.maximum_distance_constraint_violation _item_description.description " The maximum distance constraint violation for the ensemble." # _item.name "_pdbx_nmr_ensemble.maximum_distance_constraint_violation" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.4 # _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_distance_constraint_violation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.average_distance_constraint_violation _item_description.description " The average distance restraint violation for the ensemble." # _item.name "_pdbx_nmr_ensemble.average_distance_constraint_violation" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.11 # _item_aliases.alias_name "_rcsb_nmr_ensemble.average_distance_constraint_violation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation _item_description.description " The maximum upper distance constraint violation for the ensemble." # _item.name "_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.4 # _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_upper_distance_constraint_violation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation _item_description.description " The maximum lower distance constraint violation for the ensemble." # _item.name "_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.3 # _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_lower_distance_constraint_violation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.distance_constraint_violation_method _item_description.description ; Describe the method used to calculate the distance constraint violation statistics, i.e. are they calculated over all the distance constraints or calculated for violations only? ; # _item.name "_pdbx_nmr_ensemble.distance_constraint_violation_method" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Statistics were calculated over all of the distance constraints." "Statistics were calculated for violations only" # _item_aliases.alias_name "_rcsb_nmr_ensemble.distance_constraint_violation_method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation _item_description.description " The maximum torsion angle constraint violation for the ensemble." # _item.name "_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 4 # _item_aliases.alias_name "_rcsb_nmr_ensemble.maximum_torsion_angle_constraint_violation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.average_torsion_angle_constraint_violation _item_description.description " The average torsion angle constraint violation for the ensemble." # _item.name "_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 2.4 # _item_aliases.alias_name "_rcsb_nmr_ensemble.average_torsion_angle_constraint_violation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble.torsion_angle_constraint_violation_method _item_description.description ; This item describes the method used to calculate the torsion angle constraint violation statistics. i.e. are the entered values based on all torsion angle or calculated for violations only? ; # _item.name "_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method" _item.category_id pdbx_nmr_ensemble _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Statistics were calculated over all the torsion angle constraints." "Statistics were calculated for torsion angle constraints violations only." # _item_aliases.alias_name "_rcsb_nmr_ensemble.torsion_angle_constraint_violation_method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_ensemble_rms _category.description ; Structural statistics are derived from molecular dynamics and simulated annealing programs. ; _category.id pdbx_nmr_ensemble_rms _category.mandatory_code no # _category_key.name "_pdbx_nmr_ensemble_rms.entry_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail ; This example is derived from the MCP-1 structure calculation statistics. For this structure the statistics were calculated over residues 5-69 for both the monomer and dimer . ; _category_examples.case ; loop_ _pdbx_nmr_ensemble_rms.entry_id _pdbx_nmr_ensemble_rms.residue_range_begin _pdbx_nmr_ensemble_rms.chain_range_begin _pdbx_nmr_ensemble_rms.residue_range_end _pdbx_nmr_ensemble_rms.chain_range_end _pdbx_nmr_ensemble_rms.atom_type _pdbx_nmr_ensemble_rms.distance_rms_dev _pdbx_nmr_ensemble_rms.distance_rms_dev_error 1ABC 5 A 69 A 'all heavy atoms' 0.22 0.06 ; # save_ # save__pdbx_nmr_ensemble_rms.entry_id _item_description.description " '?'" # _item.name "_pdbx_nmr_ensemble_rms.entry_id" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nmr_ensemble_rms.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.residue_range_begin _item_description.description ; Structure statistics are often calculated only over the well-ordered region(s) of the biopolymer. Portions of the macromolecule are often mobile and disordered, hence they are excluded in calculating the statistics. To define the range(s) over which the statistics are calculated, enter the beginning residue number(s): e.g. if the regions used were 5-32 and 41-69, enter 5,41 ; # _item.name "_pdbx_nmr_ensemble_rms.residue_range_begin" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 5 41 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.residue_range_begin" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.chain_range_begin _item_description.description " The beginning chain id." # _item.name "_pdbx_nmr_ensemble_rms.chain_range_begin" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code code # _item_examples.case A # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.chain_range_begin" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.residue_range_end _item_description.description " The ending residue number: e.g. 32,69." # _item.name "_pdbx_nmr_ensemble_rms.residue_range_end" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 32 69 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.residue_range_end" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.chain_range_end _item_description.description " The ending chain id:" # _item.name "_pdbx_nmr_ensemble_rms.chain_range_end" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code code # _item_examples.case A # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.chain_range_end" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.atom_type _item_description.description ; Statistics are often calculated over only some of the atoms, e.g. backbone, or heavy atoms. Describe which type of atoms are used for the statistical analysis. ; # _item.name "_pdbx_nmr_ensemble_rms.atom_type" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "backbone atoms" "heavy atoms" # loop_ _item_enumeration.value "backbone heavy atoms" "side chain heavy atoms" "all heavy atoms" "all atoms" "all backbone atoms" # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.atom_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.distance_rms_dev _item_description.description " The distance rmsd to the mean structure for the ensemble of structures." # _item.name "_pdbx_nmr_ensemble_rms.distance_rms_dev" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.22 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.distance_rms_dev" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.distance_rms_dev_error _item_description.description " The error in the distance rmsd." # _item.name "_pdbx_nmr_ensemble_rms.distance_rms_dev_error" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.07 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.distance_rms_dev_error" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.covalent_bond_rms_dev _item_description.description " The covalent bond rmsd to the target value for the ensemble." # _item.name "_pdbx_nmr_ensemble_rms.covalent_bond_rms_dev" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.0066 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error _item_description.description " The error in the covalent bond rmsd." # _item.name "_pdbx_nmr_ensemble_rms.covalent_bond_rms_dev_error" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.0001 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev_error" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.bond_angle_rms_dev _item_description.description " The bond angle rmsd to the target values for the ensemble." # _item.name "_pdbx_nmr_ensemble_rms.bond_angle_rms_dev" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.60 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.bond_angle_rms_dev" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error _item_description.description " The error in the bond angle rmsd." # _item.name "_pdbx_nmr_ensemble_rms.bond_angle_rms_dev_error" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.01 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.bond_angle_rms_dev_error" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev _item_description.description " The improper torsion angle rmsd to the target values for the ensemble." # _item.name "_pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.64 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error _item_description.description " The error in the improper torsion angle rmsd." # _item.name "_pdbx_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.04 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev_error" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev _item_description.description " The peptide planarity rmsd." # _item.name "_pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.11 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error _item_description.description " The error in the peptide planarity rmsd." # _item.name "_pdbx_nmr_ensemble_rms.peptide_planarity_rms_dev_error" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 0.05 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev_error" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev _item_description.description " The dihedral angle rmsd to the target values for the ensemble." # _item.name "_pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.66 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error _item_description.description " The error of the rmsd dihedral angles." # _item.name "_pdbx_nmr_ensemble_rms.dihedral_angles_rms_dev_error" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.07 # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev_error" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_ensemble_rms.coord_average_rmsd_method _item_description.description " Describe the method for calculating the coordinate average rmsd." # _item.name "_pdbx_nmr_ensemble_rms.coord_average_rmsd_method" _item.category_id pdbx_nmr_ensemble_rms _item.mandatory_code no # _item_type.code text # _item_examples.case "Replace with item example text" # _item_aliases.alias_name "_rcsb_nmr_ensemble_rms.coord_average_rmsd_method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_representative _category.description ; An average structure is often calculated in addition to the ensemble, or one of the ensemble is selected as a representative structure. This section describes selection of the representative structure. ; _category.id pdbx_nmr_representative _category.mandatory_code no # _category_key.name "_pdbx_nmr_representative.entry_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail " This example is drawn from the MCP-1 structure." _category_examples.case ; _pdbx_nmr_representative.entry_id 1ABC _pdbx_nmr_representative.conformer_id 15 _pdbx_nmr_representative.selection_criteria 'lowest energy' ; # save_ # save__pdbx_nmr_representative.entry_id _item_description.description " msd will assign the ID." # _item.name "_pdbx_nmr_representative.entry_id" _item.category_id pdbx_nmr_representative _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nmr_representative.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_nmr_representative.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_representative.conformer_id _item_description.description ; If a member of the ensemble has been selected as a representative structure, identify it by its model number. ; # _item.name "_pdbx_nmr_representative.conformer_id" _item.category_id pdbx_nmr_representative _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_representative.conformer_id" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_representative.conformer_id" _pdbx_item_description.description "Please give the model number of the conformer selected as a representative structure" # _pdbx_item_type.name "_pdbx_nmr_representative.conformer_id" _pdbx_item_type.code int # _pdbx_item_range.name "_pdbx_nmr_representative.conformer_id" _pdbx_item_range.minimum 0 _pdbx_item_range.maximum . # _item_examples.case 15 # _item_aliases.alias_name "_rcsb_nmr_representative.conformer_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_representative.selection_criteria _item_description.description ; By highlighting the appropriate choice(s), describe the criteria used to select this structure as a representative structure, or if an average structure has been calculated describe how this was done. ; # _item.name "_pdbx_nmr_representative.selection_criteria" _item.category_id pdbx_nmr_representative _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_representative.selection_criteria" _pdbx_item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_representative.selection_criteria" _pdbx_item_description.description "Select the appropriate phrase to describe the criteria used to select this as the representative structure. Or, if an average structure has been calculated, describe the method used to do this." # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_representative.selection_criteria" medoid "most similar to other models" "_pdbx_nmr_representative.selection_criteria" "closest to the average" . "_pdbx_nmr_representative.selection_criteria" "lowest energy" . "_pdbx_nmr_representative.selection_criteria" "target function" . "_pdbx_nmr_representative.selection_criteria" "fewest violations" . "_pdbx_nmr_representative.selection_criteria" "minimized average structure" . # _pdbx_item_enumeration_details.name "_pdbx_nmr_representative.selection_criteria" _pdbx_item_enumeration_details.closed_flag no # _item_examples.case ; The structure closest to the average. The structure with the lowest energy was selected. The structure with the fewest number of violations was selected. A minimized average structure was calculated. ; # _item_aliases.alias_name "_rcsb_nmr_representative.selection_criteria" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_refine _category.description ; Describe the method and details of the refinement of the deposited structure. ; _category.id pdbx_nmr_refine _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_refine.entry_id" "_pdbx_nmr_refine.software_ordinal" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail " This example is drawn from the MCP-1 structure." _category_examples.case ; loop_ _pdbx_nmr_refine.entry_id _pdbx_nmr_refine.method _pdbx_nmr_refine.software_ordinal 1ABC 'torsion angle dynamics' 1 ; # save_ # save__pdbx_nmr_refine.entry_id _item_description.description ; You can leave this blank as an ID will be assigned by the RCSB to the constraint file. ; # _item.name "_pdbx_nmr_refine.entry_id" _item.category_id pdbx_nmr_refine _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nmr_refine.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_nmr_refine.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_refine.method _item_description.description " The method used to determine the structure." # _item.name "_pdbx_nmr_refine.method" _item.category_id pdbx_nmr_refine _item.mandatory_code no # _item_type.code text # _item_examples.case ; distance geometry simulated annealing molecular dynamics matrix relaxation torsion angle dynamics ; # _pdbx_item.name "_pdbx_nmr_refine.method" _pdbx_item.mandatory_code yes # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_refine.method" "distance geometry" . "_pdbx_nmr_refine.method" "DGSA-distance geometry simulated annealing" . "_pdbx_nmr_refine.method" "simulated annealing" . "_pdbx_nmr_refine.method" "molecular dynamics" . "_pdbx_nmr_refine.method" "matrix relaxation" . "_pdbx_nmr_refine.method" "torsion angle dynamics" . "_pdbx_nmr_refine.method" na . # _pdbx_item_enumeration_details.name "_pdbx_nmr_refine.method" _pdbx_item_enumeration_details.closed_flag no # _pdbx_item_examples.name "_pdbx_nmr_refine.method" _pdbx_item_examples.case "simulated annealing" _pdbx_item_examples.detail . # _item_aliases.alias_name "_rcsb_nmr_refine.method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_refine.details _item_description.description " Additional details about the NMR refinement." # _item.name "_pdbx_nmr_refine.details" _item.category_id pdbx_nmr_refine _item.mandatory_code no # _item_type.code text # _item_examples.case ; Additional comments about the NMR refinement can be placed here, e.g. the structures are based on a total of 3344 restraints, 3167 are NOE-derived distance constraints, 68 dihedral angle restraints,109 distance restraints from hydrogen bonds. ; # _item_aliases.alias_name "_rcsb_nmr_refine.details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_nmr_force_constants _category.description ; The final force constants, including units, employed for the various experimental constraints, covalent geometry constraints, and the non-bonded interaction terms in the target function used for simulated annealing. ; _category.id pdbx_nmr_force_constants _category.mandatory_code no # _category_key.name "_pdbx_nmr_force_constants.entry_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail ; This example is taken from a study of BAF, a dimeric DNA binding protein. The final force constants in the target function used for simulated annealing are: Experimental Constraint terms: Distance (NOE,H-bonds), Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling, D isotope shifts Covalent Geometry Constraint terms: Bond lengths, Angles, Impropers Non-bonded Interaction terms: van der Waals, Type of van der Waals term, Conformational database potential, Radius of gyration. ; _category_examples.case ; _pdbx_nmr_force_constants.entry_id 1ABC _pdbx_nmr_force_constants.exptl_distance_term 30. _pdbx_nmr_force_constants.exptl_distance_term_units 'kcal/mol/A**2' _pdbx_nmr_force_constants.exptl_torsion_angles_term 200. _pdbx_nmr_force_constants.exptl_torsion_angles_term_units 'kcal/mol/rad**2' _pdbx_nmr_force_constants.exptl_J_coupling_term 1. _pdbx_nmr_force_constants.exptl_J_coupling_term_units 'kcal/mol/Hz**2' _pdbx_nmr_force_constants.exptl_13C_shift_term 0.5 _pdbx_nmr_force_constants.exptl_13C_shift_term_units 'kcal/mol/ppm**2' _pdbx_nmr_force_constants.exptl_1H_shift_term 7.5 _pdbx_nmr_force_constants.exptl_1H_shift_term_units 'kcal/mol/ppm**2' _pdbx_nmr_force_constants.covalent_geom_bond_term 1000. _pdbx_nmr_force_constants.covalent_geom_bond_term_units 'kcal/mol/A**2' _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type 4. _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units 'kcal/mol/A**4' ; # save_ # save__pdbx_nmr_force_constants.entry_id _item_description.description " You can leave this blank as an ID will be assigned by the RCSB." # _item.name "_pdbx_nmr_force_constants.entry_id" _item.category_id pdbx_nmr_force_constants _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nmr_force_constants.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_nmr_force_constants.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_distance_term _item_description.description ; The final force constant for distance (NOEs) constraints term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.exptl_distance_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 30 # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_distance_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_distance_term_units _item_description.description ; The units for the force constant for the distance constraints term. ; # _item.name "_pdbx_nmr_force_constants.exptl_distance_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case "kcal/mol/ A**2" # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/A**2 "kilocalories per mole per square angstrom" kJ/mol/nm**2 "kilojoules per mole per square nanometer" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_distance_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_torsion_angles_term _item_description.description ; The final force constant for the torsion angle term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.exptl_torsion_angles_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 200 # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_torsion_angles_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_torsion_angles_term_units _item_description.description ; The units for the force constant for the torsion angle constraints term. ; # _item.name "_pdbx_nmr_force_constants.exptl_torsion_angles_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/rad**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/rad**2 "kilocalories per mole per square radian" kJ/mol/rad**2 "kilojoules per mole per square radian" author "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_torsion_angles_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_J_coupling_term _item_description.description ; The final force constant for J coupling term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.exptl_J_coupling_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 1 # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_J_coupling_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_J_coupling_term_units _item_description.description " The units for the force constant for the J coupling term." # _item.name "_pdbx_nmr_force_constants.exptl_J_coupling_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/Hz**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/Hz**2 "kilocalories per mole per square angstrom" kJ/mol/Hz**2 "kilojoules per mole per square nanometer" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_J_coupling_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_13C_shift_term _item_description.description ; The final force constant for 13C shift constraints term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.exptl_13C_shift_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 0.5 # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_13C_shift_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_13C_shift_term_units _item_description.description ; The units for the force constant for the 13C shift constraints term. ; # _item.name "_pdbx_nmr_force_constants.exptl_13C_shift_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/ppm**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/ppm**2 "kilocalories per mole per part per million squared" kJ/mol/ppm**2 "kilojoules per mole per part per million squared" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_13C_shift_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_1H_shift_term _item_description.description ; The final force constant for 1H shift constraints term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.exptl_1H_shift_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 7.5 # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_1H_shift_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_1H_shift_term_units _item_description.description " The units for the force constant for the 1H shift constraints term." # _item.name "_pdbx_nmr_force_constants.exptl_1H_shift_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/ppm**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/ppm**2 "kilocalories per mole per part per million squared" kJ/mol/ppm**2 "kilojoules per mole per part per million squared" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_1H_shift_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_dipolar_coupling_term _item_description.description ; The final force constant for dipolar coupling constraint term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.exptl_dipolar_coupling_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 1 # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_dipolar_coupling_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units _item_description.description ; The units for the force constant for the dipolar coupling constraints term. ; # _item.name "_pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/Hz**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/Hz**2 "kilocalories per mole per Hertz squared" kJ/mol/Hz**2 "kilojoules per mole per Hertz squared" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_dipolar_coupling_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_D_isotope_shift_term _item_description.description ; The final force constant for Deuterium isotope shift constraints term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.exptl_D_isotope_shift_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 0.5 # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_D_isotope_shift_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units _item_description.description ; The units for the force constant for the Deuterium isotope shift constraints term. ; # _item.name "_pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/ppb**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/ppb**2 "kilocalories per mole per part per billion squared" kJ/mol/ppb**2 "kilojoules per mole per part per billion squared" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.exptl_D_isotope_shift_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.covalent_geom_bond_term _item_description.description ; The final force constant for the covalent geometry bond length constraints term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.covalent_geom_bond_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 1000 # _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_bond_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.covalent_geom_bond_term_units _item_description.description ; The units for the force constant for the covalent geometry bond length constraints term. ; # _item.name "_pdbx_nmr_force_constants.covalent_geom_bond_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/A**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/A**2 "kilocalories per mole per square angstrom" kJ/mol/nm**2 "kilojoules per mole per square nanometer" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_bond_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.covalent_geom_angles_term _item_description.description ; The final force constant for covalent geometry angle constraints term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.covalent_geom_angles_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 500 # _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_angles_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.covalent_geom_angles_term_units _item_description.description ; The units for the force constant for the covalent geometry angle constraints term. ; # _item.name "_pdbx_nmr_force_constants.covalent_geom_angles_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/rad**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/rad**2 "kilocalories per mole per radian squared" kJ/mol/rad**2 "kilojoules per mole per radian squared" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_angles_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.covalent_geom_impropers_term _item_description.description ; The final force constant for covalent geometry impropers contstraints term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.covalent_geom_impropers_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 500 # _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_impropers_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.covalent_geom_impropers_term_units _item_description.description ; The units for the force constant for the covalent geometry impropers constraints term. ; # _item.name "_pdbx_nmr_force_constants.covalent_geom_impropers_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case kcal/mol/rad**2 # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/rad**2 "kilocalories per mole per radian squared" kJ/mol/rad**2 "kilojoules per mole per radian squared" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.covalent_geom_impropers_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type _item_description.description ; The type of van der Waals term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code text # _item_examples.case quartic # loop_ _item_enumeration.value quartic other # _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term _item_description.description ; The force constant used for the non-bonded interaction van der Waals term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 4 # _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units _item_description.description " The units for the force constant for the van der Waals term." # _item.name "_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case "kcal/mol/ A**4" # loop_ _item_enumeration.value _item_enumeration.detail kcal/mol/A**4 "kilocalories per mole per angstrom to the 4th power" kJ/mol/nm**4 "kilojoules per mole per nanometer to the 4th power" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term _item_description.description ; The force constant used for the non-bonded interaction conformational database potential term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 1.0 # _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_conf_db_potential_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term _item_description.description ; The force constant used for the non-bonded interaction radius of gyration term employed in the target function used for simulated annealing. ; # _item.name "_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code float # _item_examples.case 100 # _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units _item_description.description " The units for the force constant for the radius of gyration term." # _item.name "_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units" _item.category_id pdbx_nmr_force_constants _item.mandatory_code no # _item_type.code code # _item_examples.case "kcal/mol/ A**2" # loop_ _item_enumeration.value _item_enumeration.detail "kcal/mol/ A**2" "kilocalories per mole per square angstrom" "kJ/mol/ nm**4" "kilojoules per mole per square nanometer" other "author added units" # _item_aliases.alias_name "_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_ndb_struct_conf_na _category.description ; Data items in the NDB_STRUCT_CONF_NA category describes secondary structure features in this entry. ; _category.id ndb_struct_conf_na _category.mandatory_code no # loop_ _category_key.name "_ndb_struct_conf_na.entry_id" "_ndb_struct_conf_na.feature" # loop_ _category_group.id inclusive_group struct_group ndb_group # _ndb_category_examples.case ; loop_ _ndb_struct_conf_na.entry_id _ndb_struct_conf_na.feature _ndb_struct_conf_na.feature_count rcsb000001 'double helix' 1 rcsb000001 'b-form double helix' 1 rcsb000001 'quadruple helix' 1 ; # save_ # save__ndb_struct_conf_na.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; # _item.name "_ndb_struct_conf_na.entry_id" _item.category_id ndb_struct_conf_na _item.mandatory_code yes # _item_linked.child_name "_ndb_struct_conf_na.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__ndb_struct_conf_na.feature _item_description.description ; This data item identifies a secondary structure feature of this entry. ; # _item.name "_ndb_struct_conf_na.feature" _item.category_id ndb_struct_conf_na _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "double helix" . "a-form double helix" . "b-form double helix" . "z-form double helix" . "other right-handed double helix" . "triple helix" . "quadruple helix" . "parallel strands" . "internal loop" . "bulge loop" . tetraloop . "hairpin loop" . "two-way junction" . "three-way junction" . "four-way junction" . "mismatched base pair" . # save_ # save__ndb_struct_conf_na.feature_count _item_description.description ; This data item counts the number of occurences of this feature in this entry. ; # _item.name "_ndb_struct_conf_na.feature_count" _item.category_id ndb_struct_conf_na _item.mandatory_code no # _item_type.code int # save_ # save_ndb_struct_feature_na _category.description ; Data items in the NDB_STRUCT_FEATURE_NA category describes tertiary and other special structural features in this entry. ; _category.id ndb_struct_feature_na _category.mandatory_code no # loop_ _category_key.name "_ndb_struct_feature_na.entry_id" "_ndb_struct_feature_na.feature" # loop_ _category_group.id inclusive_group struct_group ndb_group # _ndb_category_examples.case ; loop_ _ndb_struct_feature_na.entry_id _ndb_struct_feature_na.feature _ndb_struct_feature_na.feature_count rcsb000001 'intercalated base' 1 rcsb000001 'bent/kinked double helix' 1 ; # save_ # save__ndb_struct_feature_na.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; # _item.name "_ndb_struct_feature_na.entry_id" _item.category_id ndb_struct_feature_na _item.mandatory_code yes # _item_linked.child_name "_ndb_struct_feature_na.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__ndb_struct_feature_na.feature _item_description.description ; This data item identifies a structural feature of this entry. ; # _item.name "_ndb_struct_feature_na.feature" _item.category_id ndb_struct_feature_na _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail pseudoknot . "intercalated base" . "backbone turn" . "intramolecular base triplet" . "ribose zipper" . "purine platform" . "bent/kinked double helix" . # save_ # save__ndb_struct_feature_na.feature_count _item_description.description ; This data item counts the number of occurences of this feature in this entry. ; # _item.name "_ndb_struct_feature_na.feature_count" _item.category_id ndb_struct_feature_na _item.mandatory_code no # _item_type.code int # save_ # save_ndb_struct_na_base_pair _category.description ; Data items in the NDB_STRUCT_NA_BASE_PAIR category record details of base pairing interactions. ; _category.id ndb_struct_na_base_pair _category.mandatory_code no # loop_ _category_key.name "_ndb_struct_na_base_pair.model_number" "_ndb_struct_na_base_pair.i_label_comp_id" "_ndb_struct_na_base_pair.i_label_asym_id" "_ndb_struct_na_base_pair.i_label_seq_id" "_ndb_struct_na_base_pair.i_symmetry" "_ndb_struct_na_base_pair.j_label_comp_id" "_ndb_struct_na_base_pair.j_label_asym_id" "_ndb_struct_na_base_pair.j_label_seq_id" "_ndb_struct_na_base_pair.j_symmetry" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.case ; loop_ _ndb_struct_na_base_pair.model_number _ndb_struct_na_base_pair.i_label_comp_id _ndb_struct_na_base_pair.i_label_asym_id _ndb_struct_na_base_pair.i_label_seq_id _ndb_struct_na_base_pair.i_symmetry _ndb_struct_na_base_pair.j_label_comp_id _ndb_struct_na_base_pair.j_label_asym_id _ndb_struct_na_base_pair.j_label_seq_id _ndb_struct_na_base_pair.j_symmetry _ndb_struct_na_base_pair.shear _ndb_struct_na_base_pair.stretch _ndb_struct_na_base_pair.stagger _ndb_struct_na_base_pair.buckle _ndb_struct_na_base_pair.propeller _ndb_struct_na_base_pair.opening 1 G A 1 1_555 C A 8 7_555 -0.396 -0.156 -0.018 -5.523 -6.752 -3.291 1 G A 2 1_555 C A 7 7_555 -0.094 -0.220 -0.334 -4.727 -9.765 2.311 1 G A 3 1_555 C A 6 7_555 -0.285 -0.239 0.008 -6.454 -12.575 -1.181 # ... ; # save_ # save__ndb_struct_na_base_pair.model_number _item_description.description ; Describes the model number of the base pair. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.model_number" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ndb_struct_na_base_pair.model_number" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__ndb_struct_na_base_pair.pair_number _item_description.description ; Sequential number of pair in the pair sequence. ; # _item.name "_ndb_struct_na_base_pair.pair_number" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code int # save_ # save__ndb_struct_na_base_pair.pair_name _item_description.description ; Text label for this base pair. ; # _item.name "_ndb_struct_na_base_pair.pair_name" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code line # save_ # save__ndb_struct_na_base_pair.i_label_asym_id _item_description.description ; Describes the asym id of the i-th base in the base pair. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.i_label_asym_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair.i_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ndb_struct_na_base_pair.i_label_comp_id _item_description.description ; Describes the component id of the i-th base in the base pair. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.i_label_comp_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ndb_struct_na_base_pair.i_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ndb_struct_na_base_pair.i_label_seq_id _item_description.description ; Describes the sequence number of the i-th base in the base pair. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.i_label_seq_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ndb_struct_na_base_pair.i_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ndb_struct_na_base_pair.i_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the base pair. ; # _item.name "_ndb_struct_na_base_pair.i_symmetry" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__ndb_struct_na_base_pair.j_label_asym_id _item_description.description ; Describes the asym id of the j-th base in the base pair. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.j_label_asym_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair.j_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ndb_struct_na_base_pair.j_label_comp_id _item_description.description ; Describes the component id of the j-th base in the base pair. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.j_label_comp_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ndb_struct_na_base_pair.j_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ndb_struct_na_base_pair.j_label_seq_id _item_description.description ; Describes the sequence number of the j-th base in the base pair. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.j_label_seq_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ndb_struct_na_base_pair.j_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ndb_struct_na_base_pair.j_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the base pair. ; # _item.name "_ndb_struct_na_base_pair.j_symmetry" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__ndb_struct_na_base_pair.i_auth_asym_id _item_description.description ; Describes the asym id of the i-th base in the base pair. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.i_auth_asym_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair.i_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__ndb_struct_na_base_pair.i_auth_seq_id _item_description.description ; Describes the sequence number of the i-th base in the base pair. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.i_auth_seq_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair.i_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__ndb_struct_na_base_pair.i_PDB_ins_code _item_description.description ; Describes the PDB insertion code of the i-th base in the base pair. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.i_PDB_ins_code" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code code # save_ # save__ndb_struct_na_base_pair.j_auth_asym_id _item_description.description ; Describes the asym id of the j-th base in the base pair. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.j_auth_asym_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair.j_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__ndb_struct_na_base_pair.j_auth_seq_id _item_description.description ; Describes the sequence number of the j-th base in the base pair. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.j_auth_seq_id" _item.category_id ndb_struct_na_base_pair _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair.j_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__ndb_struct_na_base_pair.j_PDB_ins_code _item_description.description ; Describes the PDB insertion code of the j-th base in the base pair. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair.j_PDB_ins_code" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code code # save_ # save__ndb_struct_na_base_pair.shear _item_description.description ; The value of the base pair shear parameter. ; # _item.name "_ndb_struct_na_base_pair.shear" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair.stretch _item_description.description ; The value of the base pair stretch parameter. ; # _item.name "_ndb_struct_na_base_pair.stretch" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair.stagger _item_description.description ; The value of the base pair stagger parameter. ; # _item.name "_ndb_struct_na_base_pair.stagger" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair.buckle _item_description.description ; The value of the base pair buckle parameter. ; # _item.name "_ndb_struct_na_base_pair.buckle" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair.propeller _item_description.description ; The value of the base pair propeller parameter. ; # _item.name "_ndb_struct_na_base_pair.propeller" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_struct_na_base_pair.propel" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__ndb_struct_na_base_pair.opening _item_description.description ; The value of the base pair opening parameter. ; # _item.name "_ndb_struct_na_base_pair.opening" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair.hbond_type_12 _item_description.description ; Base pair classification of Westhoff and Leontis. ; # _item.name "_ndb_struct_na_base_pair.hbond_type_12" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code int # save_ # save__ndb_struct_na_base_pair.hbond_type_28 _item_description.description ; Base pair classification of Saenger ; # _item.name "_ndb_struct_na_base_pair.hbond_type_28" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code int # save_ # save__ndb_struct_na_base_pair.hbond_type_leontis_westhof _item_description.description ; Base pair classification of Leontis and Westhof. The Leontis-Westhof classification system annotates basepairs according to the interacting edge used by each base (Watson-Crick, Hoogsteen, or Sugar), and glycosidic bond orientation (cis, trans). For six of twelve classes, the correct Leontis-Westhof notation depends upon the order (i,j) of the identified nucleotides. Leontis NB and Westhof E (2001) Geometric nomenclature and classification of RNA base pairs. RNA 7:499-512. https://doi.org/10.1017/s1355838201002515 Replacement for category item _ndb_struct_na_base_pair.hbond_type_12. The older item encodes the 12 classes by a numerical index, without identifying the interacting edges used by each base in nucleotides i,j. ; # _item.name "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" _item.category_id ndb_struct_na_base_pair _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cWW "LW#1 cis, Watson-Crick i/Watson-Crick j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tWW "LW#2 trans, Watson-Crick i/Watson-Crick j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cWH "LW#3 cis, Watson-Crick i/Hoogsteen j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cHW "LW#3r cis, Hoogsteen i/Watson-Crick j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tWH "LW#4 trans, Watson-Crick i/Hoogsteen j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tHW "LW#4r trans, Hoogsteen i/Watson-Crick j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cWS "LW#5 cis, Watson-Crick i/Sugar j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cSW "LW#5r cis, Sugar i/Watson-Crick j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tWS "LW#6 trans, Watson-Crick i/Sugar j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tSW "LW#6r trans, Sugar i/Watson-Crick j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cHH "LW#7 cis, Hoogsteen i/Hoogsteen j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tHH "LW#8 trans, Hoogsteen i/Hoogsteen j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cHS "LW#9 cis, Hoogsteen i/Sugar j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cSH "LW#9r cis, Sugar i/Hoogsteen j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tHS "LW#10 trans, Hoogsteen i/Sugar j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tSH "LW#10r trans, Sugar i/Hoogsteen j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" cSS "LW#11 cis, Sugar i/Sugar j" "_ndb_struct_na_base_pair.hbond_type_leontis_westhof" tSS "LW#12 trans, Sugar i/Sugar j" # save_ # save_ndb_struct_na_base_pair_step _category.description ; Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details of base pair step interactions. ; _category.id ndb_struct_na_base_pair_step _category.mandatory_code no # loop_ _category_key.name "_ndb_struct_na_base_pair_step.model_number" "_ndb_struct_na_base_pair_step.i_label_comp_id_1" "_ndb_struct_na_base_pair_step.i_label_asym_id_1" "_ndb_struct_na_base_pair_step.i_label_seq_id_1" "_ndb_struct_na_base_pair_step.i_symmetry_1" "_ndb_struct_na_base_pair_step.j_label_comp_id_1" "_ndb_struct_na_base_pair_step.j_label_asym_id_1" "_ndb_struct_na_base_pair_step.j_label_seq_id_1" "_ndb_struct_na_base_pair_step.j_symmetry_1" "_ndb_struct_na_base_pair_step.i_label_comp_id_2" "_ndb_struct_na_base_pair_step.i_label_asym_id_2" "_ndb_struct_na_base_pair_step.i_label_seq_id_2" "_ndb_struct_na_base_pair_step.i_symmetry_2" "_ndb_struct_na_base_pair_step.j_label_comp_id_2" "_ndb_struct_na_base_pair_step.j_label_asym_id_2" "_ndb_struct_na_base_pair_step.j_label_seq_id_2" "_ndb_struct_na_base_pair_step.j_symmetry_2" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.case ; loop_ _ndb_struct_na_base_pair_step.model_number _ndb_struct_na_base_pair_step.i_label_comp_id_1 _ndb_struct_na_base_pair_step.i_label_asym_id_1 _ndb_struct_na_base_pair_step.i_label_seq_id_1 _ndb_struct_na_base_pair_step.i_symmetry_1 _ndb_struct_na_base_pair_step.j_label_comp_id_1 _ndb_struct_na_base_pair_step.j_label_asym_id_1 _ndb_struct_na_base_pair_step.j_label_seq_id_1 _ndb_struct_na_base_pair_step.j_symmetry_1 _ndb_struct_na_base_pair_step.i_label_comp_id_2 _ndb_struct_na_base_pair_step.i_label_asym_id_2 _ndb_struct_na_base_pair_step.i_label_seq_id_2 _ndb_struct_na_base_pair_step.i_symmetry_2 _ndb_struct_na_base_pair_step.j_label_comp_id_2 _ndb_struct_na_base_pair_step.j_label_asym_id_2 _ndb_struct_na_base_pair_step.j_label_seq_id_2 _ndb_struct_na_base_pair_step.j_symmetry_2 _ndb_struct_na_base_pair_step.shift _ndb_struct_na_base_pair_step.slide _ndb_struct_na_base_pair_step.rise _ndb_struct_na_base_pair_step.tilt _ndb_struct_na_base_pair_step.roll _ndb_struct_na_base_pair_step.twist 1 G A 1 1_555 C A 8 7_555 G A 2 1_555 C A 7 7_555 0.369 -1.414 3.339 3.056 9.755 33.530 1 G A 2 1_555 C A 7 7_555 G A 3 1_555 C A 6 7_555 0.176 -1.672 3.371 -1.176 6.725 30.004 # ... ; # save_ # save__ndb_struct_na_base_pair_step.model_number _item_description.description ; Describes the model number of the base pair step. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.model_number" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ndb_struct_na_base_pair_step.model_number" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__ndb_struct_na_base_pair_step.step_number _item_description.description ; The sequence number of this step in the step sequence. ; # _item.name "_ndb_struct_na_base_pair_step.step_number" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code int # save_ # save__ndb_struct_na_base_pair_step.step_name _item_description.description ; The text name of this step. ; # _item.name "_ndb_struct_na_base_pair_step.step_name" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code line # save_ # save__ndb_struct_na_base_pair_step.i_label_asym_id_1 _item_description.description ; Describes the asym id of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_label_asym_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_asym_id_1" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ndb_struct_na_base_pair_step.i_label_comp_id_1 _item_description.description ; Describes the component id of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_label_comp_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_comp_id_1" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ndb_struct_na_base_pair_step.i_label_seq_id_1 _item_description.description ; Describes the sequence number of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_label_seq_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_seq_id_1" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ndb_struct_na_base_pair_step.i_symmetry_1 _item_description.description ; Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the first base pair of the step. ; # _item.name "_ndb_struct_na_base_pair_step.i_symmetry_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__ndb_struct_na_base_pair_step.j_label_asym_id_1 _item_description.description ; Describes the asym id of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_label_asym_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_asym_id_1" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ndb_struct_na_base_pair_step.j_label_comp_id_1 _item_description.description ; Describes the component id of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_label_comp_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_comp_id_1" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ndb_struct_na_base_pair_step.j_label_seq_id_1 _item_description.description ; Describes the sequence number of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_label_seq_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_seq_id_1" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ndb_struct_na_base_pair_step.j_symmetry_1 _item_description.description ; Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the first base pair of the step. ; # _item.name "_ndb_struct_na_base_pair_step.j_symmetry_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__ndb_struct_na_base_pair_step.i_label_asym_id_2 _item_description.description ; Describes the asym id of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_label_asym_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_asym_id_2" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ndb_struct_na_base_pair_step.i_label_comp_id_2 _item_description.description ; Describes the component id of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_label_comp_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_comp_id_2" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ndb_struct_na_base_pair_step.i_label_seq_id_2 _item_description.description ; Describes the sequence number of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_label_seq_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_label_seq_id_2" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ndb_struct_na_base_pair_step.i_symmetry_2 _item_description.description ; Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the second base pair of the step. ; # _item.name "_ndb_struct_na_base_pair_step.i_symmetry_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__ndb_struct_na_base_pair_step.j_label_asym_id_2 _item_description.description ; Describes the asym id of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_label_asym_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_asym_id_2" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ndb_struct_na_base_pair_step.j_label_comp_id_2 _item_description.description ; Describes the component id of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_label_comp_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_comp_id_2" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ndb_struct_na_base_pair_step.j_label_seq_id_2 _item_description.description ; Describes the sequence number of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_label_seq_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_label_seq_id_2" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ndb_struct_na_base_pair_step.j_symmetry_2 _item_description.description ; Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the second base pair of the step. ; # _item.name "_ndb_struct_na_base_pair_step.j_symmetry_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # save_ # save__ndb_struct_na_base_pair_step.i_auth_asym_id_1 _item_description.description ; Describes the author's asym id of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_auth_asym_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__ndb_struct_na_base_pair_step.i_auth_seq_id_1 _item_description.description ; Describes the author's sequence number of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_auth_seq_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__ndb_struct_na_base_pair_step.i_PDB_ins_code_1 _item_description.description ; Describes the PDB insertion code of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_PDB_ins_code_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code code # save_ # save__ndb_struct_na_base_pair_step.j_auth_asym_id_1 _item_description.description ; Describes the author's asym id of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_auth_asym_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__ndb_struct_na_base_pair_step.j_auth_seq_id_1 _item_description.description ; Describes the author's sequence number of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_auth_seq_id_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__ndb_struct_na_base_pair_step.j_PDB_ins_code_1 _item_description.description ; Describes the PDB insertion code of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_PDB_ins_code_1" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code code # save_ # save__ndb_struct_na_base_pair_step.i_auth_asym_id_2 _item_description.description ; Describes the author's asym id of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_auth_asym_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__ndb_struct_na_base_pair_step.i_auth_seq_id_2 _item_description.description ; Describes the author's sequence number of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_auth_seq_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.i_auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__ndb_struct_na_base_pair_step.i_PDB_ins_code_2 _item_description.description ; Describes the PDB insertion code of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.i_PDB_ins_code_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code code # save_ # save__ndb_struct_na_base_pair_step.j_auth_asym_id_2 _item_description.description ; Describes the author's asym id of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_auth_asym_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__ndb_struct_na_base_pair_step.j_auth_seq_id_2 _item_description.description ; Describes the author's sequence number of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_auth_seq_id_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ndb_struct_na_base_pair_step.j_auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__ndb_struct_na_base_pair_step.j_PDB_ins_code_2 _item_description.description ; Describes the PDB insertion code of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_ndb_struct_na_base_pair_step.j_PDB_ins_code_2" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code code # save_ # save__ndb_struct_na_base_pair_step.shift _item_description.description ; The value of the base pair step shift parameter. ; # _item.name "_ndb_struct_na_base_pair_step.shift" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.slide _item_description.description ; The value of the base pair step slide parameter. ; # _item.name "_ndb_struct_na_base_pair_step.slide" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.rise _item_description.description ; The value of the base pair step rise parameter. ; # _item.name "_ndb_struct_na_base_pair_step.rise" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.tilt _item_description.description ; The value of the base pair step tilt parameter. ; # _item.name "_ndb_struct_na_base_pair_step.tilt" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.roll _item_description.description ; The value of the base pair step roll parameter. ; # _item.name "_ndb_struct_na_base_pair_step.roll" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.twist _item_description.description ; The value of the base pair step twist parameter. ; # _item.name "_ndb_struct_na_base_pair_step.twist" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.x_displacement _item_description.description ; The value of the base pair step X displacement parameter. ; # _item.name "_ndb_struct_na_base_pair_step.x_displacement" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.y_displacement _item_description.description ; The value of the base pair step Y displacement parameter. ; # _item.name "_ndb_struct_na_base_pair_step.y_displacement" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.helical_rise _item_description.description ; The value of the base pair step helical rise parameter. ; # _item.name "_ndb_struct_na_base_pair_step.helical_rise" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.inclination _item_description.description ; The value of the base pair step inclination parameter. ; # _item.name "_ndb_struct_na_base_pair_step.inclination" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.tip _item_description.description ; The value of the base pair step twist parameter. ; # _item.name "_ndb_struct_na_base_pair_step.tip" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save__ndb_struct_na_base_pair_step.helical_twist _item_description.description ; The value of the base pair step helical twist parameter. ; # _item.name "_ndb_struct_na_base_pair_step.helical_twist" _item.category_id ndb_struct_na_base_pair_step _item.mandatory_code no # _item_type.code float # save_ # save_ndb_original_ndb_coordinates _category.description " Placeholder category for PDB coordinate data." _category.id ndb_original_ndb_coordinates _category.mandatory_code no # _category_key.name "_ndb_original_ndb_coordinates.coord_section" # loop_ _category_group.id inclusive_group ndb_group # save_ # save__ndb_original_ndb_coordinates.coord_section _item_description.description " Placeholder item to hold unparsed coordinate data." # _item.name "_ndb_original_ndb_coordinates.coord_section" _item.category_id ndb_original_ndb_coordinates _item.mandatory_code yes # _item_type.code text # save_ # save_pdbx_entity_nonpoly _category.description ; The PDBX_ENTITY_NONPOLY category provides a mapping between entity and the nonpolymer component ; _category.id pdbx_entity_nonpoly _category.mandatory_code no # _category_key.name "_pdbx_entity_nonpoly.entity_id" # loop_ _category_group.id inclusive_group entity_group ndb_group # _category_examples.detail ; Example 1 - based on PDB entry 3LTQ ; _category_examples.case ; loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 'TERBIUM(III) ION' TB 3 'ACETATE ION' ACT 4 'SULFATE ION' SO4 5 water HOH ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id pdbx_entity_nonpoly # save_ # save__pdbx_entity_nonpoly.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_entity_nonpoly.entity_id" _item.category_id pdbx_entity_nonpoly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_entity_nonpoly.entity_id" _item_linked.parent_name "_entity.id" # _item_aliases.alias_name "_rcsb_entity_nonpoly.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_nonpoly.comp_id _item_description.description " This data item is a pointer to _chem_comp.id in the CHEM_COMP category." # _item.name "_pdbx_entity_nonpoly.comp_id" _item.category_id pdbx_entity_nonpoly _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_entity_nonpoly.comp_id" _item_linked.parent_name "_chem_comp.id" # _item_aliases.alias_name "_rcsb_entity_nonpoly.comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_entity_nonpoly.name _item_description.description " A name for the non-polymer entity" # _item.name "_pdbx_entity_nonpoly.name" _item.category_id pdbx_entity_nonpoly _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_rcsb_entity_nonpoly.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_phasing_dm _category.description ; Data items in the PDBX_PHASING_DM category record details about density modification ; _category.id pdbx_phasing_dm _category.mandatory_code no # _category_key.name "_pdbx_phasing_dm.entry_id" # loop_ _category_group.id inclusive_group pdbx_group phasing_group # _category_examples.detail ; Example 1 - density modification from resolve ; _category_examples.case ; _pdbx_phasing_dm.entry_id ABC001 _pdbx_phasing_dm.fom_acentric 0.85 _pdbx_phasing_dm.fom_centric 0.79 _pdbx_phasing_dm.fom 0.85 _pdbx_phasing_dm.reflns_acentric 11351 _pdbx_phasing_dm.reflns_centric 1135 _pdbx_phasing_dm.reflns 12486 ; # save_ # save__pdbx_phasing_dm.entry_id _item_description.description " The value of _pdbx_phasing_dm.entry_id identifies the data block." # _item.name "_pdbx_phasing_dm.entry_id" _item.category_id pdbx_phasing_dm _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_pdbx_phasing_dm.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.method _item_description.description ; The value of _pdbx_phasing_dm.method identifies the method used for density modification ; # _item.name "_pdbx_phasing_dm.method" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_pdbx_phasing_dm.method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.mask_type _item_description.description ; The value of _pdbx_phasing_dm.mask_type identifies the type of mask used for density modification ; # _item.name "_pdbx_phasing_dm.mask_type" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_pdbx_phasing_dm.mask_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.fom_acentric _item_description.description ; The value of _pdbx_phasing_dm.fom_acentric identifies the figure of merit for acentric data ; # _item.name "_pdbx_phasing_dm.fom_acentric" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm.fom_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.fom_centric _item_description.description ; The value of _pdbx_phasing_dm.fom_centric identifies the figure of merit for acentric data ; # _item.name "_pdbx_phasing_dm.fom_centric" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm.fom_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.fom _item_description.description ; The value of _pdbx_phasing_dm.fom identifies the figure of merit for all the data ; # _item.name "_pdbx_phasing_dm.fom" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm.fom" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.reflns_acentric _item_description.description ; The value of _pdbx_phasing_dm.reflns_acentric identifies the number of acentric reflections. ; # _item.name "_pdbx_phasing_dm.reflns_acentric" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_dm.reflns_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.reflns_centric _item_description.description ; The value of _pdbx_phasing_dm.reflns_centric identifies the number of centric reflections. ; # _item.name "_pdbx_phasing_dm.reflns_centric" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_dm.reflns_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.reflns _item_description.description ; The value of _pdbx_phasing_dm.reflns identifies the number of centric and acentric reflections. ; # _item.name "_pdbx_phasing_dm.reflns" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_dm.reflns" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.delta_phi_initial _item_description.description ; The value of _pdbx_phasing_dm.delta_phi_initial identifies phase difference before density modification ; # _item.name "_pdbx_phasing_dm.delta_phi_initial" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm.delta_phi_initial" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm.delta_phi_final _item_description.description ; The value of _pdbx_phasing_dm.delta_phi_final identifies phase difference after density modification ; # _item.name "_pdbx_phasing_dm.delta_phi_final" _item.category_id pdbx_phasing_dm _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm.delta_phi_final" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_phasing_dm_shell _category.description ; Data items in the PDBX_PHASING_DM_SHELL category record details about density modification in resolution shell. ; _category.id pdbx_phasing_dm_shell _category.mandatory_code no # loop_ _category_key.name "_pdbx_phasing_dm_shell.d_res_low" "_pdbx_phasing_dm_shell.d_res_high" # loop_ _category_group.id inclusive_group pdbx_group phasing_group # _category_examples.detail ; Example 1 - density modification with shells ; _category_examples.case ; loop_ _pdbx_phasing_dm_shell.d_res_low _pdbx_phasing_dm_shell.d_res_high _pdbx_phasing_dm_shell.reflns _pdbx_phasing_dm_shell.fom _pdbx_phasing_dm_shell.delta_phi_final 100.00 7.73 502 0.879 24.7 7.73 6.24 506 0.857 29.2 6.24 5.50 504 0.838 29.2 5.50 5.02 502 0.851 25.3 5.02 4.67 503 0.831 22.7 # ....... ; # save_ # save__pdbx_phasing_dm_shell.d_res_high _item_description.description ; The value of _pdbx_phasing_dm_shell.d_res_high identifies high resolution ; # _item.name "_pdbx_phasing_dm_shell.d_res_high" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm_shell.d_res_high" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.d_res_low _item_description.description ; The value of _pdbx_phasing_dm_shell.d_res_low identifies low resolution ; # _item.name "_pdbx_phasing_dm_shell.d_res_low" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm_shell.d_res_low" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.fom_acentric _item_description.description ; The value of _pdbx_phasing_dm_shell.fom_acentric identifies the figure of merit for acentric data with resolution shells ; # _item.name "_pdbx_phasing_dm_shell.fom_acentric" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.fom_centric _item_description.description ; The value of _pdbx_phasing_dm_shell.fom_centric identifies the figure of merit for centric data with resolution shells. ; # _item.name "_pdbx_phasing_dm_shell.fom_centric" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.fom _item_description.description ; The value of _pdbx_phasing_dm_shell.fom identifies the figure of merit for all the data with resolution shells. ; # _item.name "_pdbx_phasing_dm_shell.fom" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm_shell.fom" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.reflns_acentric _item_description.description ; The value of _pdbx_phasing_dm_shell.reflns_acentric identifies the number of acentric reflections with resolution shells. ; # _item.name "_pdbx_phasing_dm_shell.reflns_acentric" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.reflns_centric _item_description.description ; The value of _pdbx_phasing_dm_shell.reflns_centric identifies the number of centric reflections with resolution shells. ; # _item.name "_pdbx_phasing_dm_shell.reflns_centric" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.reflns _item_description.description ; The value of _pdbx_phasing_dm_shell.reflns identifies the number of centric and acentric reflections with resolution shells. ; # _item.name "_pdbx_phasing_dm_shell.reflns" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_dm_shell.reflns" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.delta_phi_initial _item_description.description ; The value of _pdbx_phasing_dm_shell.delta_phi_initial identifies phase difference before density modification with resolution shells. ; # _item.name "_pdbx_phasing_dm_shell.delta_phi_initial" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm_shell.delta_phi_initial" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_dm_shell.delta_phi_final _item_description.description ; The value of _pdbx_phasing_dm_shell.delta_phi_final identifies phase difference after density modification with resolution shells. ; # _item.name "_pdbx_phasing_dm_shell.delta_phi_final" _item.category_id pdbx_phasing_dm_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_dm_shell.delta_phi_final" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_d_res_low _item_description.description ; _phasing_MAD.pdbx_d_res_low records the lowest resolution for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_d_res_low" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_d_res_low" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_d_res_high _item_description.description ; _phasing_MAD.pdbx_d_res_high records the highest resolution for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_d_res_high" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_d_res_high" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_reflns_acentric _item_description.description ; _phasing_MAD.pdbx_reflns_acentric records the number of acentric reflections for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_reflns_acentric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_phasing_MAD.pdbx_reflns_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_reflns_centric _item_description.description ; _phasing_MAD.pdbx_reflns_centric records the number of centric reflections for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_reflns_centric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_phasing_MAD.pdbx_reflns_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_reflns _item_description.description ; _phasing_MAD.pdbx_reflns records the number of reflections used for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_reflns" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_phasing_MAD.pdbx_reflns" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_fom_acentric _item_description.description ; _phasing_MAD.pdbx_fom_acentric records the figure of merit using acentric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_fom_acentric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_fom_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_fom_centric _item_description.description ; _phasing_MAD.pdbx_fom_centric records the figure of merit using centric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_fom_centric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_fom_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_fom _item_description.description ; _phasing_MAD.pdbx_fom records the figure of merit for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_fom" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_fom" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_R_cullis_centric _item_description.description ; _phasing_MAD.pdbx_R_cullis_centric records R_cullis using centric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_R_cullis_centric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_R_cullis_acentric _item_description.description ; _phasing_MAD.pdbx_R_cullis_acentric records R_cullis using acentric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_R_cullis_acentric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_R_cullis _item_description.description ; _phasing_MAD.pdbx_R_cullis records R_cullis for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_R_cullis" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_R_cullis" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_R_kraut_centric _item_description.description ; _phasing_MAD.pdbx_R_kraut_centric records R_kraut using centric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_R_kraut_centric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_R_kraut_acentric _item_description.description ; _phasing_MAD.pdbx_R_kraut_acentric records R_kraut using acentric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_R_kraut_acentric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_R_kraut _item_description.description ; _phasing_MAD.pdbx_R_kraut records R_kraut for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_R_kraut" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_R_kraut" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_loc_centric _item_description.description ; _phasing_MAD.pdbx_loc_centric records lack of closure using centric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_loc_centric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_loc_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_loc_acentric _item_description.description ; _phasing_MAD.pdbx_loc_acentric records lack of closure using acentric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_loc_acentric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_loc_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_loc _item_description.description ; _phasing_MAD.pdbx_loc records lack of closure for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_loc" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_power_centric _item_description.description ; _phasing_MAD.pdbx_power_centric records phasing power using centric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_power_centric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_power_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_power_acentric _item_description.description ; _phasing_MAD.pdbx_power_acentric records phasing power using acentric data for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_power_acentric" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_power_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_power _item_description.description ; _phasing_MAD.pdbx_power records phasing power for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_power" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD.pdbx_power" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_number_data_sets _item_description.description ; _phasing_MAD.pdbx_loc records the number of data sets used for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_number_data_sets" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_phasing_MAD.pdbx_number_data_sets" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD.pdbx_anom_scat_method _item_description.description ; _phasing_MAD.pdbx_anom_scat_method records the method used to locate anomalous scatterers for MAD phasing. ; # _item.name "_phasing_MAD.pdbx_anom_scat_method" _item.category_id phasing_MAD _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_phasing_MAD.pdbx_anom_scat_method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_phasing_MAD_shell _category.description ; Data items in the PDBX_PHASING_MAD_SHELL category record details about the phasing of the structure, when methods involving multiple anomalous dispersion techniques are involved (note: the values are overall, but broken down into shells of resolution) ; _category.id pdbx_phasing_MAD_shell _category.mandatory_code no # loop_ _category_key.name "_pdbx_phasing_MAD_shell.d_res_low" "_pdbx_phasing_MAD_shell.d_res_high" # loop_ _category_group.id inclusive_group pdbx_group phasing_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_phasing_MAD_shell.d_res_low _pdbx_phasing_MAD_shell.d_res_high _pdbx_phasing_MAD_shell.reflns_acentric _pdbx_phasing_MAD_shell.fom_acentric _pdbx_phasing_MAD_shell.reflns_centric _pdbx_phasing_MAD_shell.fom_centric 22.60 7.77 64 0.886 23 0.641 7.77 5.67 132 0.863 32 0.642 5.67 4.68 182 0.842 27 0.737 4.68 4.07 209 0.789 24 0.682 4.07 3.65 246 0.772 27 0.633 3.65 3.34 260 0.752 31 0.700 ; # save_ # save__pdbx_phasing_MAD_shell.d_res_low _item_description.description ; _pdbx_phasing_MAD_shell.d_res_low records the lower resolution for the shell. ; # _item.name "_pdbx_phasing_MAD_shell.d_res_low" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.d_res_low" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.d_res_high _item_description.description ; _pdbx_phasing_MAD_shell.d_res_high records the higher resolution for the shell. ; # _item.name "_pdbx_phasing_MAD_shell.d_res_high" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.d_res_high" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.reflns_acentric _item_description.description ; _pdbx_phasing_MAD_shell.reflns_acentric records the number of acentric reflections for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.reflns_acentric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.reflns_centric _item_description.description ; _pdbx_phasing_MAD_shell.reflns_centric records the number of centric reflections for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.reflns_centric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.reflns _item_description.description ; _pdbx_phasing_MAD_shell.reflns records the number of reflections used for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.reflns" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.reflns" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.fom_acentric _item_description.description ; _pdbx_phasing_MAD_shell.fom_acentric records the figure of merit using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.fom_acentric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.fom_centric _item_description.description ; _pdbx_phasing_MAD_shell.fom_centric records the figure of merit using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.fom_centric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.fom _item_description.description ; _pdbx_phasing_MAD_shell.fom records the figure of merit for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.fom" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.fom" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.R_cullis_centric _item_description.description ; _pdbx_phasing_MAD_shell.R_cullis_centric records R_cullis using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.R_cullis_centric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.R_cullis_acentric _item_description.description ; _pdbx_phasing_MAD_shell.R_cullis_acentric records R_cullis using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.R_cullis_acentric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.R_cullis _item_description.description ; _pdbx_phasing_MAD_shell.R_cullis records R_cullis for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.R_cullis" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_cullis" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.R_kraut_centric _item_description.description ; _pdbx_phasing_MAD_shell.R_kraut_centric records R_kraut using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.R_kraut_centric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.R_kraut_acentric _item_description.description ; _pdbx_phasing_MAD_shell.r_kraut_acentric records R_kraut using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.R_kraut_acentric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.R_kraut _item_description.description ; _pdbx_phasing_MAD_shell.R_kraut records R_kraut for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.R_kraut" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.R_kraut" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.loc_centric _item_description.description ; _pdbx_phasing_MAD_shell.loc_centric records lack of closure using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.loc_centric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.loc_acentric _item_description.description ; _pdbx_phasing_MAD_shell.loc_acentric records lack of closure using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.loc_acentric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.loc _item_description.description ; _pdbx_phasing_MAD_shell.loc records lack of closure for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.loc" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.power_centric _item_description.description ; _pdbx_phasing_MAD_shell.power_centric records phasing powe using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.power_centric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.power_acentric _item_description.description ; _pdbx_phasing_MAD_shell.power_acentric records phasing powe using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.power_acentric" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_shell.power _item_description.description ; _pdbx_phasing_MAD_shell.loc records phasing power for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_shell.power" _item.category_id pdbx_phasing_MAD_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_shell.power" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_phasing_MAD_set _category.description ; Record details about each phasing set: (Note: the phasing set is different from data set. for example: if there are three data sets, the inflection point (IP), the peak (PK) and the high remote (HR), the combination of the phasing set will be IP_iso, PK_iso (the isomorphous repleacement with HR as 'native'), IP_ano, PK_ano and HR_ano (the anomalous difference with itself). Therefore, there are five set used for phasing. ; _category.id pdbx_phasing_MAD_set _category.mandatory_code no # _category_key.name "_pdbx_phasing_MAD_set.id" # loop_ _category_group.id inclusive_group pdbx_group phasing_group # _category_examples.detail ; Example 1 - three wavelengths ; _category_examples.case ; loop_ _pdbx_phasing_MAD_set.id _pdbx_phasing_MAD_set.d_res_low _pdbx_phasing_MAD_set.d_res_high _pdbx_phasing_MAD_set.reflns_acentric _pdbx_phasing_MAD_set.reflns_centric _pdbx_phasing_MAD_set.R_cullis_acentric _pdbx_phasing_MAD_set.R_cullis_centric ISO_1 22.60 2.00 5387 471 0.000 0.000 ISO_2 22.60 2.00 5365 469 0.803 0.718 ISO_3 22.60 2.00 5317 460 0.658 0.500 ANO_1 22.60 2.00 5278 0 0.841 0.000 ANO_2 22.60 2.00 5083 0 0.649 0.000 ANO_3 22.60 2.00 5329 0 0.829 0.000 ; # save_ # save__pdbx_phasing_MAD_set.id _item_description.description ; _pdbx_phasing_MAD_set.id records phase set name for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.id" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_pdbx_phasing_MAD_set.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.d_res_low _item_description.description ; _pdbx_phasing_MAD_set.d_res_low records the lowerest resolution for phasing set. ; # _item.name "_pdbx_phasing_MAD_set.d_res_low" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.d_res_low" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.d_res_high _item_description.description ; _pdbx_phasing_MAD_set.d_res_high records the highest resolution for the phasing set. ; # _item.name "_pdbx_phasing_MAD_set.d_res_high" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.d_res_high" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.number_of_sites _item_description.description ; _pdbx_phasing_MAD_set.number_of_sites records the number of site refined for the phasing set. ; # _item.name "_pdbx_phasing_MAD_set.number_of_sites" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_set.number_of_sites" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.reflns_acentric _item_description.description ; _pdbx_phasing_MAD_set.reflns_acentric records the number of acentric reflections for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.reflns_acentric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.reflns_centric _item_description.description ; _pdbx_phasing_MAD_set.reflns_centric records the number of centric reflections for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.reflns_centric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.reflns _item_description.description ; _pdbx_phasing_MAD_set.reflns records the number of reflections used for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.reflns" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_set.reflns" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.fom_acentric _item_description.description ; _pdbx_phasing_MAD_set.fom_acentric records the figure of merit using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.fom_acentric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.fom_centric _item_description.description ; _pdbx_phasing_MAD_set.fom_centric records the figure of merit using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.fom_centric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.fom _item_description.description ; _pdbx_phasing_MAD_set.fom records the figure of merit for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.fom" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.fom" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.R_cullis_centric _item_description.description ; _pdbx_phasing_MAD_set.R_cullis_centric records R_cullis using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.R_cullis_centric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.R_cullis_acentric _item_description.description ; _pdbx_phasing_MAD_set.R_cullis_acentric records R_cullis using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.R_cullis_acentric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.R_cullis _item_description.description ; _pdbx_phasing_MAD_set.R_cullis records R_cullis for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.R_cullis" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_cullis" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.R_kraut_centric _item_description.description ; _pdbx_phasing_MAD_set.R_kraut_centric records r_kraut using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.R_kraut_centric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.R_kraut_acentric _item_description.description ; _pdbx_phasing_MAD_set.r_kraut_acentric records r_kraut using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.R_kraut_acentric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.R_kraut _item_description.description ; _pdbx_phasing_MAD_set.R_kraut records R_kraut for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.R_kraut" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.R_kraut" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.loc_centric _item_description.description ; _pdbx_phasing_MAD_set.loc_centric records lack of closure using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.loc_centric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.loc_acentric _item_description.description ; _pdbx_phasing_MAD_set.loc_acentric records lack of closure using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.loc_acentric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.loc _item_description.description ; _pdbx_phasing_MAD_set.loc records lack of closure for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.loc" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.power_centric _item_description.description ; _pdbx_phasing_MAD_set.power_centric records phasing powe using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.power_centric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.power_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.power_acentric _item_description.description ; _pdbx_phasing_MAD_set.power_acentric records phasing powe using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.power_acentric" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.power_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set.power _item_description.description ; _pdbx_phasing_MAD_set.power records phasing power for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set.power" _item.category_id pdbx_phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set.power" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_phasing_MAD_set_shell _category.description ; The same as category pdbx_phasing_MAD_set, but broken into shells. ; _category.id pdbx_phasing_MAD_set_shell _category.mandatory_code no # loop_ _category_key.name "_pdbx_phasing_MAD_set_shell.id" "_pdbx_phasing_MAD_set_shell.d_res_low" "_pdbx_phasing_MAD_set_shell.d_res_high" # loop_ _category_group.id inclusive_group pdbx_group phasing_group # _category_examples.detail ; Example 1 - three wavelengths (SHARP example) ; _category_examples.case ; loop_ _pdbx_phasing_MAD_set_shell.id _pdbx_phasing_MAD_set_shell.d_res_low _pdbx_phasing_MAD_set_shell.d_res_high _pdbx_phasing_MAD_set_shell.reflns_acentric _pdbx_phasing_MAD_set_shell.reflns_centric _pdbx_phasing_MAD_set_shell.R_cullis_acentric _pdbx_phasing_MAD_set_shell.R_cullis_centric _pdbx_phasing_MAD_set_shell.power_acentric _pdbx_phasing_MAD_set_shell.power_centric ISO_1 22.60 7.77 64 23 0.000 0.000 0.000 0.000 ISO_1 7.77 5.67 130 32 0.000 0.000 0.000 0.000 ISO_1 5.67 4.68 182 27 0.000 0.000 0.000 0.000 ISO_1 4.68 4.07 207 24 0.000 0.000 0.000 0.000 ANO_1 22.60 7.77 62 0 0.610 0.000 1.804 0.000 ANO_1 7.77 5.67 129 0 0.532 0.000 2.382 0.000 ANO_1 5.67 4.68 178 0 0.673 0.000 1.858 0.000 ANO_1 4.68 4.07 204 0 0.755 0.000 1.605 0.000 # ......... ; # save_ # save__pdbx_phasing_MAD_set_shell.id _item_description.description ; _pdbx_phasing_MAD_set_shell.id records phase set name for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.id" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.d_res_low _item_description.description ; _pdbx_phasing_MAD_set_shell.d_res_low records the lowerest resolution for phasing set. ; # _item.name "_pdbx_phasing_MAD_set_shell.d_res_low" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.d_res_low" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.d_res_high _item_description.description ; _pdbx_phasing_MAD_set_shell.d_res_high records the highest resolution for the phasing set. ; # _item.name "_pdbx_phasing_MAD_set_shell.d_res_high" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.d_res_high" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.reflns_acentric _item_description.description ; _pdbx_phasing_MAD_set_shell.reflns_acentric records the number of acentric reflections for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.reflns_acentric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.reflns_centric _item_description.description ; _pdbx_phasing_MAD_set_shell.reflns_centric records the number of centric reflections for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.reflns_centric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.reflns _item_description.description ; _pdbx_phasing_MAD_set_shell.reflns records the number of reflections used for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.reflns" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.reflns" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.fom_acentric _item_description.description ; _pdbx_phasing_MAD_set_shell.fom_acentric records the figure of merit using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.fom_acentric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.fom_centric _item_description.description ; _pdbx_phasing_MAD_set_shell.fom_centric records the figure of merit using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.fom_centric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.fom _item_description.description ; _pdbx_phasing_MAD_set_shell.fom records the figure of merit for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.fom" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.fom" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.R_cullis_centric _item_description.description ; _pdbx_phasing_MAD_set_shell.R_cullis_centric records R_cullis using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.R_cullis_centric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.R_cullis_acentric _item_description.description ; _pdbx_phasing_MAD_set_shell.R_cullis_acentric records R_cullis using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.R_cullis_acentric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.R_cullis _item_description.description ; _pdbx_phasing_MAD_set_shell.R_cullis records R_cullis for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.R_cullis" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_cullis" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.R_kraut_centric _item_description.description ; _pdbx_phasing_MAD_set_shell.R_kraut_centric records R_kraut using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.R_kraut_centric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.R_kraut_acentric _item_description.description ; _pdbx_phasing_MAD_set_shell.R_kraut_acentric records R_kraut using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.R_kraut_acentric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.R_kraut _item_description.description ; _pdbx_phasing_MAD_set_shell.R_kraut records R_kraut for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.R_kraut" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.R_kraut" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.loc_centric _item_description.description ; _pdbx_phasing_MAD_set_shell.loc_centric records lack of closure using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.loc_centric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.loc_acentric _item_description.description ; _pdbx_phasing_MAD_set_shell.loc_acentric records lack of closure using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.loc_acentric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.loc _item_description.description ; _pdbx_phasing_MAD_set_shell.loc records lack of closure for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.loc" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.power_centric _item_description.description ; _pdbx_phasing_MAD_set_shell.power_centric records phasing power using centric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.power_centric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.power_acentric _item_description.description ; _pdbx_phasing_MAD_set_shell.power_acentric records phasing power using acentric data for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.power_acentric" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_shell.power _item_description.description ; _pdbx_phasing_MAD_set_shell.power records phasing power for MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_shell.power" _item.category_id pdbx_phasing_MAD_set_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_shell.power" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_phasing_MAD_set_site _category.description ; record the details (coordinates etc.) of anomalous scatters. ; _category.id pdbx_phasing_MAD_set_site _category.mandatory_code no # _category_key.name "_pdbx_phasing_MAD_set_site.id" # loop_ _category_group.id inclusive_group pdbx_group phasing_group # _category_examples.detail ; Example 1 - anomalous scatters is Se ; _category_examples.case ; loop_ _pdbx_phasing_MAD_set_site.id _pdbx_phasing_MAD_set_site.atom_type_symbol _pdbx_phasing_MAD_set_site.Cartn_x _pdbx_phasing_MAD_set_site.Cartn_y _pdbx_phasing_MAD_set_site.Cartn_z _pdbx_phasing_MAD_set_site.b_iso _pdbx_phasing_MAD_set_site.occupancy 1 SE 25.9407 -0.103471 17.4094 15.2561 1 2 SE 30.6534 6.62359 9.93063 12.9102 1 3 SE -3.26506 15.5546 53.9529 30.5239 1 # ....... ; # save_ # save__pdbx_phasing_MAD_set_site.id _item_description.description ; _pdbx_phasing_MAD_set_site.id records the number of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.id" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.atom_type_symbol _item_description.description ; _pdbx_phasing_MAD_set_site.atom_type_symbol records the name of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.atom_type_symbol" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.atom_type_symbol" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.Cartn_x _item_description.description ; _pdbx_phasing_MAD_set_site.Cartn_x records the X Cartesian coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.Cartn_x" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_x" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.Cartn_y _item_description.description ; _pdbx_phasing_MAD_set_site.Cartn_y records the Y Cartesian coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.Cartn_y" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_y" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.Cartn_z _item_description.description ; _pdbx_phasing_MAD_set_site.Cartn_z records the Z Cartesian coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.Cartn_z" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_z" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.Cartn_x_esd _item_description.description ; _pdbx_phasing_MAD_set_site.Cartn_x_esd records the estimated standard deviation X Cartesian coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.Cartn_x_esd" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_x_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.Cartn_y_esd _item_description.description ; _pdbx_phasing_MAD_set_site.Cartn_y_esd records the estimated standard deviation Y Cartesian coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.Cartn_y_esd" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_y_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.Cartn_z_esd _item_description.description ; _pdbx_phasing_MAD_set_site.Cartn_z_esd records the estimated standard deviation Z Cartesian coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.Cartn_z_esd" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.Cartn_z_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.fract_x _item_description.description ; _pdbx_phasing_MAD_set_site.fract_x records the X fractional coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.fract_x" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_x" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.fract_y _item_description.description ; _pdbx_phasing_MAD_set_site.fract_y records the Y fractional coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.fract_y" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_y" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.fract_z _item_description.description ; _pdbx_phasing_MAD_set_site.fract_z records the Z fractional coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.fract_z" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_z" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.fract_x_esd _item_description.description ; _pdbx_phasing_MAD_set_site.fract_x_esd records the estimated standard deviation X fractional coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.fract_x_esd" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_x_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.fract_y_esd _item_description.description ; _pdbx_phasing_MAD_set_site.fract_y_esd records the estimated standard deviation Y fractional coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.fract_y_esd" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_y_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.fract_z_esd _item_description.description ; _pdbx_phasing_MAD_set_site.fract_z_esd records the estimated standard deviation Z fractional coordinate of site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.fract_z_esd" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.fract_z_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.b_iso _item_description.description ; _pdbx_phasing_MAD_set_site.b_iso records isotropic temperature factor parameterthe for the site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.b_iso" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.b_iso" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.b_iso_esd _item_description.description ; _pdbx_phasing_MAD_set_site.b_iso_esd records estimated standard deviation of isotropic temperature factor parameterthe for the site obtained from MAD phasing. ; # _item.name "_pdbx_phasing_MAD_set_site.b_iso_esd" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.b_iso_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.occupancy _item_description.description ; _pdbx_phasing_MAD_set_site.occupancy records the fraction of the atom type presented at this site. ; # _item.name "_pdbx_phasing_MAD_set_site.occupancy" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.occupancy_esd _item_description.description ; _pdbx_phasing_MAD_set_site.occupancy_esd records estimated standard deviation of the fraction of the atom type presented at this site. ; # _item.name "_pdbx_phasing_MAD_set_site.occupancy_esd" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD_set.pdbx_atom_type _item_description.description " record the type of heavy atoms which produce anomolous singal." # _item.name "_phasing_MAD_set.pdbx_atom_type" _item.category_id phasing_MAD_set _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_phasing_MAD_set.pdbx_atom_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD_set.pdbx_f_prime_refined _item_description.description " record the refined f_prime (not from experiment)." # _item.name "_phasing_MAD_set.pdbx_f_prime_refined" _item.category_id phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD_set.pdbx_f_prime_refined" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MAD_set.pdbx_f_double_prime_refined _item_description.description " record the refined f_double_prime (not from experiment)." # _item.name "_phasing_MAD_set.pdbx_f_double_prime_refined" _item.category_id phasing_MAD_set _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MAD_set.pdbx_f_double_prime_refined" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.set_id _item_description.description " record the phasing set." # _item.name "_pdbx_phasing_MAD_set_site.set_id" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.set_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MAD_set_site.occupancy_iso _item_description.description ; The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given atom site. ; # _item.name "_pdbx_phasing_MAD_set_site.occupancy_iso" _item.category_id pdbx_phasing_MAD_set_site _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MAD_set_site.occupancy_iso" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_ls_restr_ncs.pdbx_ordinal _item_description.description " An ordinal index for the list of NCS restraints." # _item.name "_refine_ls_restr_ncs.pdbx_ordinal" _item.category_id refine_ls_restr_ncs _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_ordinal" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_ls_restr_ncs.pdbx_type _item_description.description " The type of NCS restraint. (for example: tight positional)" # _item.name "_refine_ls_restr_ncs.pdbx_type" _item.category_id refine_ls_restr_ncs _item.mandatory_code yes # _item_type.code text # _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_ls_restr_ncs.pdbx_asym_id _item_description.description " A reference to _struct_asym.id." # _item.name "_refine_ls_restr_ncs.pdbx_asym_id" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_refine_ls_restr_ncs.pdbx_asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__refine_ls_restr_ncs.pdbx_auth_asym_id _item_description.description " A reference to the PDB Chain ID" # _item.name "_refine_ls_restr_ncs.pdbx_auth_asym_id" _item.category_id refine_ls_restr_ncs _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_linked.child_name "_refine_ls_restr_ncs.pdbx_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__refine_ls_restr_ncs.pdbx_number _item_description.description " Records the number restraints in the contributing to the RMS statistic." # _item.name "_refine_ls_restr_ncs.pdbx_number" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_description.name "_refine_ls_restr_ncs.pdbx_number" _pdbx_item_description.description "total number of atom pairs in the ncs group (in phenix) or total number of restraints in the ncs group (in refmacs)" # save_ # save__refine_ls_restr_ncs.pdbx_rms _item_description.description " Records the standard deviation in the restraint between NCS related domains." # _item.name "_refine_ls_restr_ncs.pdbx_rms" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_rms" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_ls_restr_ncs.pdbx_weight _item_description.description " Records the weight used for NCS restraint." # _item.name "_refine_ls_restr_ncs.pdbx_weight" _item.category_id refine_ls_restr_ncs _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refine_ls_restr_ncs.pdbx_weight" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ncs_dom_lim.pdbx_component_id _item_description.description " Record number of the NCS domain limit assignment." # _item.name "_struct_ncs_dom_lim.pdbx_component_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_struct_ncs_dom_lim.pdbx_component_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__struct_ncs_dom_lim.pdbx_refine_code _item_description.description " record the refinement code number (from CCP4.)" # _item.name "_struct_ncs_dom_lim.pdbx_refine_code" _item.category_id struct_ncs_dom_lim _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_struct_ncs_dom_lim.pdbx_refine_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__refine_analyze.pdbx_Luzzati_d_res_high_obs _item_description.description " record the high resolution for calculating Luzzati statistics." # _item.name "_refine_analyze.pdbx_Luzzati_d_res_high_obs" _item.category_id refine_analyze _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refine_analyze.pdbx_Luzzati_d_res_high_obs" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR.pdbx_number_derivatives _item_description.description " The number of derivatives used in this phasing experiment." # _item.name "_phasing_MIR.pdbx_number_derivatives" _item.category_id phasing_MIR _item.mandatory_code no # _item_type.code int # save_ # save__phasing_MIR_shell.pdbx_loc_centric _item_description.description " record lack of closure from centric reflection for each shell." # _item.name "_phasing_MIR_shell.pdbx_loc_centric" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_shell.pdbx_loc_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_shell.pdbx_loc_acentric _item_description.description " record lack of closure from acentric reflection for each shell." # _item.name "_phasing_MIR_shell.pdbx_loc_acentric" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_shell.pdbx_loc_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_shell.pdbx_power_centric _item_description.description " record phasing power from centric reflection for each shell." # _item.name "_phasing_MIR_shell.pdbx_power_centric" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_shell.pdbx_power_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_shell.pdbx_power_acentric _item_description.description " record phasing power from acentric reflection for each shell." # _item.name "_phasing_MIR_shell.pdbx_power_acentric" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_shell.pdbx_power_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_shell.pdbx_R_kraut_centric _item_description.description " record R_Kraut from from centric reflection for each shell." # _item.name "_phasing_MIR_shell.pdbx_R_kraut_centric" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_kraut_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_shell.pdbx_R_kraut_acentric _item_description.description " record R_kraut from from acentric reflection for each shell." # _item.name "_phasing_MIR_shell.pdbx_R_kraut_acentric" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_kraut_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_shell.pdbx_R_cullis_centric _item_description.description " record R_Cullis from from centric reflection for each shell." # _item.name "_phasing_MIR_shell.pdbx_R_cullis_centric" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_cullis_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_shell.pdbx_R_cullis_acentric _item_description.description " record R_Cullis from from acentric reflection for each shell." # _item.name "_phasing_MIR_shell.pdbx_R_cullis_acentric" _item.category_id phasing_MIR_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_shell.pdbx_R_cullis_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_R_kraut_centric _item_description.description " record R_kraut obtained from centric data for each derivative." # _item.name "_phasing_MIR_der.pdbx_R_kraut_centric" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_R_kraut_acentric _item_description.description " record R_kraut obtained from acentric data for each derivative." # _item.name "_phasing_MIR_der.pdbx_R_kraut_acentric" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_R_kraut _item_description.description " record R_kraut obtained from all data data for each derivative." # _item.name "_phasing_MIR_der.pdbx_R_kraut" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_kraut" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_loc_centric _item_description.description ; record lack of closure obtained from centric data for each derivative. ; # _item.name "_phasing_MIR_der.pdbx_loc_centric" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_loc_acentric _item_description.description ; record lack of closure obtained from acentric data for each derivative. ; # _item.name "_phasing_MIR_der.pdbx_loc_acentric" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_loc _item_description.description ; record lack of closure obtained from all data for each derivative. ; # _item.name "_phasing_MIR_der.pdbx_loc" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_loc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_fom_centric _item_description.description ; record figure of merit obtained from centric data for each derivative. ; # _item.name "_phasing_MIR_der.pdbx_fom_centric" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_fom_acentric _item_description.description ; record figure of merit obtained from acentric data for each derivative. ; # _item.name "_phasing_MIR_der.pdbx_fom_acentric" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_fom _item_description.description ; record figure of merit obtained from all data for each derivative. ; # _item.name "_phasing_MIR_der.pdbx_fom" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_fom" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_power _item_description.description " record phasing power for each derivative." # _item.name "_phasing_MIR_der.pdbx_power" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_power" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_R_cullis _item_description.description " record R_cullis for each derivative." # _item.name "_phasing_MIR_der.pdbx_R_cullis" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der.pdbx_R_cullis" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der.pdbx_reflns _item_description.description " record number of reflections used for each derivative." # _item.name "_phasing_MIR_der.pdbx_reflns" _item.category_id phasing_MIR_der _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_phasing_MIR_der.pdbx_reflns" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_R_cullis_centric _item_description.description ; record R Cullis obtained from centric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_R_cullis_centric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_cullis_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_R_cullis_acentric _item_description.description ; record R Cullis obtained from acentric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_R_cullis_acentric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_cullis_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_R_kraut_centric _item_description.description ; record R Kraut obtained from centric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_R_kraut_centric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_kraut_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_R_kraut_acentric _item_description.description ; record R Kraut obtained from acentric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_R_kraut_acentric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_R_kraut_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_loc_centric _item_description.description ; record lack of closure obtained from centric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_loc_centric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_loc_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_loc_acentric _item_description.description ; record lack of closure obtained from acentric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_loc_acentric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_loc_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_power_centric _item_description.description ; record phasing power obtained from centric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_power_centric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_power_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_power_acentric _item_description.description ; record phasing power obtained from acentric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_power_acentric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_power_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_fom_centric _item_description.description ; record figure of merit obtained from centric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_fom_centric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_fom_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_fom_acentric _item_description.description ; record figure of merit obtained from acentric data for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_fom_acentric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_fom_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_reflns_centric _item_description.description ; record number of centric reflections used for phasing for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_reflns_centric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_reflns_centric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__phasing_MIR_der_shell.pdbx_reflns_acentric _item_description.description ; record number of acentric reflections used for phasing for each derivative, but broken into resolution shells ; # _item.name "_phasing_MIR_der_shell.pdbx_reflns_acentric" _item.category_id phasing_MIR_der_shell _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_phasing_MIR_der_shell.pdbx_reflns_acentric" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_phasing_MR _category.description ; Data items in the PDBX_PHASING_MR category record details about molecular replacement. ; _category.id pdbx_phasing_MR _category.mandatory_code no # _category_key.name "_pdbx_phasing_MR.entry_id" # loop_ _category_group.id inclusive_group pdbx_group phasing_group # _category_examples.detail ; Example 1 - molecular replacement example from program CNS. ; _category_examples.case ; _pdbx_phasing_MR.entry_id ABC001 _pdbx_phasing_MR.method_rotation 'real-space rotation search' _pdbx_phasing_MR.d_res_high_rotation 3.8 _pdbx_phasing_MR.d_res_low_rotation 13.0 _pdbx_phasing_MR.sigma_F_rotation 1.0 _pdbx_phasing_MR.reflns_percent_rotation 97.8 _pdbx_phasing_MR.method_translation 'gerneral using PC-refinement= e2e2' _pdbx_phasing_MR.d_res_high_translation 4.0 _pdbx_phasing_MR.d_res_low_translation 15.0 _pdbx_phasing_MR.sigma_F_translation 0 _pdbx_phasing_MR.reflns_percent_translation 97.7 _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc 0.586 _pdbx_phasing_MR.packing 0.3086 ; # save_ # save__pdbx_phasing_MR.entry_id _item_description.description " The value of _pdbx_phasing_MR.entry_id identifies the data block." # _item.name "_pdbx_phasing_MR.entry_id" _item.category_id pdbx_phasing_MR _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_pdbx_phasing_MR.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.method_rotation _item_description.description ; The value of _pdbx_phasing_MR.method_rotation identifies the method used for rotation search. For example, the rotation method may be realspace, fastdirect, or direct. . ; # _item.name "_pdbx_phasing_MR.method_rotation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_pdbx_phasing_MR.method_rotation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.d_res_high_rotation _item_description.description ; The value of _pdbx_phasing_MR.d_res_high_rotation identifies the highest resolution used for rotation search. ; # _item.name "_pdbx_phasing_MR.d_res_high_rotation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.d_res_high_rotation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.d_res_low_rotation _item_description.description ; The value of _pdbx_phasing_MR.d_res_low_rotation identifies the lowest resolution used for rotation search. ; # _item.name "_pdbx_phasing_MR.d_res_low_rotation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.d_res_low_rotation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.sigma_F_rotation _item_description.description ; The value of _pdbx_phasing_MR.sigma_F_rotation identifies the sigma cut off of structure factor used for rotation search. ; # _item.name "_pdbx_phasing_MR.sigma_F_rotation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.sigma_F_rotation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.sigma_I_rotation _item_description.description ; The value of _pdbx_phasing_MR.sigma_I_rotation identifies the sigma cut off of intensity used for rotation search. ; # _item.name "_pdbx_phasing_MR.sigma_I_rotation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.sigma_I_rotation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.reflns_percent_rotation _item_description.description ; The value of _pdbx_phasing_MR.reflns_percent_rotation identifies the completness of data used for rotation search. ; # _item.name "_pdbx_phasing_MR.reflns_percent_rotation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.reflns_percent_rotation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.method_translation _item_description.description ; The value of _pdbx_phasing_MR.method_translation identifies the method used for translation search. For example in CNS, the translation method may be "general" or "phased" with PC refinement target using "fastf2f2" "e2e2" "e1e1" "f2f2" "f1f1" "residual" "vector". . ; # _item.name "_pdbx_phasing_MR.method_translation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_pdbx_phasing_MR.method_translation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.d_res_high_translation _item_description.description ; The value of _pdbx_phasing_MR.d_res_high_translation identifies the highest resolution used for translation search. ; # _item.name "_pdbx_phasing_MR.d_res_high_translation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.d_res_high_translation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.d_res_low_translation _item_description.description ; The value of _pdbx_phasing_MR.d_res_low_translation identifies the lowest resolution used for translation search. ; # _item.name "_pdbx_phasing_MR.d_res_low_translation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.d_res_low_translation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.sigma_F_translation _item_description.description ; The value of _pdbx_phasing_MR.sigma_F_translation identifies the sigma cut off of structure factor used for translation search. ; # _item.name "_pdbx_phasing_MR.sigma_F_translation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.sigma_F_translation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.sigma_I_translation _item_description.description ; The value of _pdbx_phasing_MR.sigma_I_translation identifies the sigma cut off of intensity used for translation search. ; # _item.name "_pdbx_phasing_MR.sigma_I_translation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.sigma_I_translation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.reflns_percent_translation _item_description.description ; The value of _pdbx_phasing_MR.reflns_percent_translation identifies the completness of data used for translation search. ; # _item.name "_pdbx_phasing_MR.reflns_percent_translation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.reflns_percent_translation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.correlation_coeff_Io_to_Ic _item_description.description ; The value of _pdbx_phasing_MR.correlation_coeff_Io_to_Ic identifies the correlation between the observed and the calculated intensity (~|F|^2) after rotation and translation. ; # _item.name "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.correlation_coeff_Io_to_Ic" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.correlation_coeff_Fo_to_Fc _item_description.description ; The value of _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc identifies the correlation between the observed and the calculated structure factor after rotation and translation. ; # _item.name "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.R_factor _item_description.description ; The value of _pdbx_phasing_MR.R_factor identifies the R factor (defined as uasual) after rotation and translation. ; # _item.name "_pdbx_phasing_MR.R_factor" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.R_factor" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.R_rigid_body _item_description.description ; The value of _pdbx_phasing_MR.R_rigid_body identifies the R factor for rigid body refinement after rotation and translation.(In general, rigid body refinement has to be carried out after molecular replacement. ; # _item.name "_pdbx_phasing_MR.R_rigid_body" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.R_rigid_body" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.packing _item_description.description ; The value of _pdbx_phasing_MR.packing identifies the packing of search model in the unit cell. Too many crystallographic contacts may indicate a bad search. ; # _item.name "_pdbx_phasing_MR.packing" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_pdbx_phasing_MR.packing" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.model_details _item_description.description ; The value of _pdbx_phasing_MR.model_details records the details of model used. For example, the original model can be truncated by deleting side chains, doubtful parts, using the monomer if the original model was an oligomer. The search model may be one domain of a large molecule. What is the pdb IDs. ; # _item.name "_pdbx_phasing_MR.model_details" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_pdbx_phasing_MR.model_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_phasing_MR.native_set_id _item_description.description ; The data set that was treated as the native in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category. ; # _item.name "_pdbx_phasing_MR.native_set_id" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code line # _item_linked.child_name "_pdbx_phasing_MR.native_set_id" _item_linked.parent_name "_phasing_set.id" # save_ # save__phasing_set.pdbx_temp_details _item_description.description ; The value of _phasing_set.pdbx_temp_details describes any special details about the data collection temperature for this phasing data set. ; # _item.name "_phasing_set.pdbx_temp_details" _item.category_id phasing_set _item.mandatory_code no # _item_type.code text # save_ # save__phasing_set.pdbx_d_res_high _item_description.description ; The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution. ; # _item.name "_phasing_set.pdbx_d_res_high" _item.category_id phasing_set _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__phasing_set.pdbx_d_res_low _item_description.description ; The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution. ; # _item.name "_phasing_set.pdbx_d_res_low" _item.category_id phasing_set _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__refln.pdbx_anom_difference _item_description.description ; The amplitude difference of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l). ; # _item.name "_refln.pdbx_anom_difference" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_anom_difference_sigma _item_description.description ; The standard deviation of the amplitude difference of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l). ; # _item.name "_refln.pdbx_anom_difference_sigma" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_I_plus _item_description.description ; The intensity of the I(h,k,l) partner of the Friedel pair. ; # _item.name "_refln.pdbx_I_plus" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_I_minus _item_description.description ; The intensity of the I(-h,-k,-l) partner of the Friedel pair. ; # _item.name "_refln.pdbx_I_minus" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_F_plus _item_description.description " The structure factor F(h,k,l) of the Friedel pair." # _item.name "_refln.pdbx_F_plus" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_F_minus _item_description.description " The structure factor F(-h,-k,-l) of the Friedel pair." # _item.name "_refln.pdbx_F_minus" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_I_plus_sigma _item_description.description ; The standard uncertainty (derived from measurement) of the intensity I(h,k,l) partner of the Friedel pair. ; # _item.name "_refln.pdbx_I_plus_sigma" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_I_minus_sigma _item_description.description ; The standard uncertainty (derived from measurement) of the intensity I(-h,-k,-l) partner of the Friedel pair. ; # _item.name "_refln.pdbx_I_minus_sigma" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_F_minus_sigma _item_description.description ; The standard uncertainty (derived from measurement) of the structure factor F(-h,-k,-l) of the Friedel pair. ; # _item.name "_refln.pdbx_F_minus_sigma" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_F_plus_sigma _item_description.description ; The standard uncertainty (derived from measurement) of the structure factor F(h,k,l) of the Friedel pair. ; # _item.name "_refln.pdbx_F_plus_sigma" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_HL_A_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. ; # _item.name "_refln.pdbx_HL_A_iso" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_HL_B_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. ; # _item.name "_refln.pdbx_HL_B_iso" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_HL_C_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. ; # _item.name "_refln.pdbx_HL_C_iso" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_HL_D_iso _item_description.description ; The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. ; # _item.name "_refln.pdbx_HL_D_iso" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save_pdbx_refine_component _category.description ; Data items in the PDBX_REFINE_COMPONENT category record statistics of the final model relative to the density map. ; _category.id pdbx_refine_component _category.mandatory_code no # loop_ _category_key.name "_pdbx_refine_component.label_alt_id" "_pdbx_refine_component.label_asym_id" "_pdbx_refine_component.label_comp_id" "_pdbx_refine_component.label_seq_id" # loop_ _category_group.id inclusive_group pdbx_group refine_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; #-- ; # save_ # save__pdbx_refine_component.label_alt_id _item_description.description ; A component of the identifier for the component. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_pdbx_refine_component.label_alt_id" _item.category_id pdbx_refine_component _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_refine_component.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_refine_component.label_asym_id _item_description.description ; A component of the identifier for the component. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_component.label_asym_id" _item.category_id pdbx_refine_component _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_refine_component.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_refine_component.label_comp_id _item_description.description ; A component of the identifier for the component. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_component.label_comp_id" _item.category_id pdbx_refine_component _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_refine_component.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_refine_component.label_seq_id _item_description.description ; A component of the identifier for the component. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_component.label_seq_id" _item.category_id pdbx_refine_component _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_refine_component.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_refine_component.auth_asym_id _item_description.description ; A component of the identifier for the component. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_component.auth_asym_id" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_refine_component.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_refine_component.auth_comp_id _item_description.description ; A component of the identifier for the component. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_component.auth_comp_id" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_refine_component.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_refine_component.auth_seq_id _item_description.description ; A component of the identifier for the component. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_refine_component.auth_seq_id" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_refine_component.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_refine_component.PDB_ins_code _item_description.description ; A component of the identifier for the component. This data item is a pointer to _atom_site.pdbx_PDB_ins_code ATOM_SITE category. ; # _item.name "_pdbx_refine_component.PDB_ins_code" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_refine_component.B_iso _item_description.description ; The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by _atom_site.B_iso_or_equiv ; # _item.name "_pdbx_refine_component.B_iso" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.B_iso_main_chain _item_description.description ; The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by _atom_site.B_iso_or_equiv ; # _item.name "_pdbx_refine_component.B_iso_main_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.B_iso_side_chain _item_description.description ; The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by _atom_site.B_iso_or_equiv ; # _item.name "_pdbx_refine_component.B_iso_side_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.shift _item_description.description ; The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.shift" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.shift_side_chain _item_description.description ; The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.shift_side_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.shift_main_chain _item_description.description ; The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.shift_main_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.correlation _item_description.description ; Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = /sqrt() where is the mean of "observed" densities of atoms of the component (backbone or side chain). is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.correlation" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.correlation_side_chain _item_description.description ; Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = /sqrt() where is the mean of "observed" densities of atoms of the component (backbone or side chain). is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.correlation_side_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.correlation_main_chain _item_description.description ; Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = /sqrt() where is the mean of "observed" densities of atoms of the component (backbone or side chain). is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.correlation_main_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.real_space_R _item_description.description ; Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 ; # _item.name "_pdbx_refine_component.real_space_R" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.real_space_R_side_chain _item_description.description ; Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 ; # _item.name "_pdbx_refine_component.real_space_R_side_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.real_space_R_main_chain _item_description.description ; Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 ; # _item.name "_pdbx_refine_component.real_space_R_main_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.connect _item_description.description ; The index of connectivity is the product of the (2Fobs-Fcal) electron density values for the backbone atoms (N, CA and C) divided by the average value for the structure. Low values (less than 1.0) of this index indicate breaks in the backbone electron density which may be due to flexibility of the chain or incorrect tracing. connect = [(D(xi)...D(xi))^(1/N)] /_all Where: D(xi) = (2*Fobs - Fcal) _all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.connect" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.density_index _item_description.description ; The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /_all Where : D(xi) = (2*Fobs - Fcal) _all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.density_index" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.density_index_main_chain _item_description.description ; The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /_all Where : D(xi) = (2*Fobs - Fcal) _all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.density_index_main_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.density_index_side_chain _item_description.description ; The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /_all Where : D(xi) = (2*Fobs - Fcal) _all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_pdbx_refine_component.density_index_side_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.density_ratio _item_description.description ; The density ratio is similar to the density index, but summation of the density for the group is used for calculation. The ratio of density is the summation of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 0.4) of this ratio may be problematic for the group. index = [Sum~i D(xi)]/_all Where: D(xi) = (2*Fobs - Fcal) _all is the average value of density for the structure. The summation is for all the atoms of group. ; # _item.name "_pdbx_refine_component.density_ratio" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.density_ratio_main_chain _item_description.description ; The density ratio is similar to the density index, but summation of the density for the group is used for calculation. The ratio of density is the summation of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 0.4) of this ratio may be problematic for the group. index = [Sum~i D(xi)]/_all Where: D(xi) = (2*Fobs - Fcal) _all is the average value of density for the structure. The summation is for all the atoms of group. ; # _item.name "_pdbx_refine_component.density_ratio_main_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_refine_component.density_ratio_side_chain _item_description.description ; The density ratio is similar to the density index, but summation of the density for the group is used for calculation. The ratio of density is the summation of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 0.4) of this ratio may be problematic for the group. index = [Sum~i D(xi)]/_all Where: D(xi) = (2*Fobs - Fcal) _all is the average value of density for the structure. The summation is for all the atoms of group. ; # _item.name "_pdbx_refine_component.density_ratio_side_chain" _item.category_id pdbx_refine_component _item.mandatory_code no # _item_type.code float # save_ # save__refine.pdbx_real_space_R _item_description.description ; Real space R factor of electron density for all atoms. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689 ; # _item.name "_refine.pdbx_real_space_R" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine.pdbx_density_correlation _item_description.description ; The density correlation coefficient is calculated from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = /sqrt() where is the mean of "observed" densities of all atoms is the mean of "calculated" densities of all atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 ; # _item.name "_refine.pdbx_density_correlation" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_fiber_layer _item_description.description " The fiber layer line for this reflection." # _item.name "_refln.pdbx_fiber_layer" _item.category_id refln _item.mandatory_code no # _item_type.code int # save_ # save__refln.pdbx_fiber_coordinate _item_description.description ; The coordinate position in reciprocal space along the fiber layer line for this reflection. ; # _item.name "_refln.pdbx_fiber_coordinate" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_fiber_F_meas_au _item_description.description " The measured diffraction amplitude for this fiber reflection in arbitrary units." # _item.name "_refln.pdbx_fiber_F_meas_au" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__reflns.phase_calculation_details _item_description.description ; The value of _reflns.phase_calculation_details describes a special details about calculation of phases in _refln.phase_calc. ; # _item.name "_reflns.phase_calculation_details" _item.category_id reflns _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "From model" "NCS averaging" "Solvent flipping" "Solvent flattening" "Multiple crystal averaging" "Multiple phase modification" "Other phase modification" # save_ # save__refln.pdbx_FWT _item_description.description " The weighted structure factor amplitude for the 2mFo-DFc map." # _item.name "_refln.pdbx_FWT" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_PHWT _item_description.description " The weighted phase for the 2mFo-DFc map." # _item.name "_refln.pdbx_PHWT" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_DELFWT _item_description.description " The weighted structure factor amplitude for the mFo-DFc map." # _item.name "_refln.pdbx_DELFWT" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_DELPHWT _item_description.description " The weighted phase for the mFo-DFc map." # _item.name "_refln.pdbx_DELPHWT" _item.category_id refln _item.mandatory_code no # _item_type.code float # save_ # save__entity.pdbx_target_id _item_description.description ; The value of _entity.target_id points to a TARGETDB target idenitifier from which this entity was generated. ; # _item.name "_entity.pdbx_target_id" _item.category_id entity _item.mandatory_code no # _item_type.code code # save_ # save_pdbx_entity_prod_protocol _category.description ; This category contains descriptive protocols for the production of this entity. ; _category.id pdbx_entity_prod_protocol _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_prod_protocol.entry_id" "_pdbx_entity_prod_protocol.entity_id" "_pdbx_entity_prod_protocol.protocol_type" # save_ # save__pdbx_entity_prod_protocol.entry_id _item_description.description ; The value of _pdbx_entity_prod_protocol.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. ; # _item.name "_pdbx_entity_prod_protocol.entry_id" _item.category_id pdbx_entity_prod_protocol _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_prod_protocol.entry_id" # save_ # save__pdbx_entity_prod_protocol.entity_id _item_description.description ; The value of _pdbx_entity_prod_protocol.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. ; # _item.name "_pdbx_entity_prod_protocol.entity_id" _item.category_id pdbx_entity_prod_protocol _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_prod_protocol.entity_id" # save_ # save__pdbx_entity_prod_protocol.protocol _item_description.description ; The protocol description associated with the protocol_type employed in the production of this entity. ; # _item.name "_pdbx_entity_prod_protocol.protocol" _item.category_id pdbx_entity_prod_protocol _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_prod_protocol.protocol_type _item_description.description ; The one of a set of protocol types associated with the production of this entity. ; # _item.name "_pdbx_entity_prod_protocol.protocol_type" _item.category_id pdbx_entity_prod_protocol _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value selection PCR cloning expression growth purification NMR other # save_ # save__entity_src_gen.host_org_common_name _item_description.description ; The common name of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item be derived from _entity_src_gen_express.host_org_common_name or via _entity_src_gen_express.host_org_tax_id ; # _item.name "_entity_src_gen.host_org_common_name" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case yeast bacteria # save_ # save__entity_src_gen.host_org_details _item_description.description ; A description of special aspects of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item would derived from _entity_src_gen_express.host_org_details ; # _item.name "_entity_src_gen.host_org_details" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # save_ # save__entity_src_gen.host_org_strain _item_description.description ; The strain of the organism in which the entity was expressed. Where full details of the protein production are available it would be expected that this item be derived from _entity_src_gen_express.host_org_strain or via _entity_src_gen_express.host_org_tax_id ; # _item.name "_entity_src_gen.host_org_strain" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # save_ # save__entity_src_gen.plasmid_details _item_description.description ; A description of special aspects of the plasmid that produced the entity in the host organism. Where full details of the protein production are available it would be expected that this item would be derived from _pdbx_construct.details of the construct pointed to from _entity_src_gen_express.plasmid_id. ; # _item.name "_entity_src_gen.plasmid_details" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # save_ # save__entity_src_gen.plasmid_name _item_description.description ; The name of the plasmid that produced the entity in the host organism. Where full details of the protein production are available it would be expected that this item would be derived from _pdbx_construct.name of the construct pointed to from _entity_src_gen_express.plasmid_id. ; # _item.name "_entity_src_gen.plasmid_name" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case pET3C pT123sab # save_ # save__entity_src_gen.pdbx_host_org_variant _item_description.description ; Variant of the organism used as the expression system. Where full details of the protein production are available it would be expected that this item be derived from entity_src_gen_express.host_org_variant or via _entity_src_gen_express.host_org_tax_id ; # _item.name "_entity_src_gen.pdbx_host_org_variant" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case TRP-LAC "LAMBDA DE3" # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_variant" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_cell_line _item_description.description ; A specific line of cells used as the expression system. Where full details of the protein production are available it would be expected that this item would be derived from entity_src_gen_express.host_org_cell_line ; # _item.name "_entity_src_gen.pdbx_host_org_cell_line" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case HELA # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_cell_line" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_atcc _item_description.description ; Americal Tissue Culture Collection of the expression system. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.host_org_culture_collection ; # _item.name "_entity_src_gen.pdbx_host_org_atcc" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_atcc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_culture_collection _item_description.description ; Culture collection of the expression system. Where full details of the protein production are available it would be expected that this item would be derived somehwere, but exactly where is not clear. ; # _item.name "_entity_src_gen.pdbx_host_org_culture_collection" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_culture_collection" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_cell _item_description.description ; Cell type from which the gene is derived. Where entity.target_id is provided this should be derived from details of the target. ; # _item.name "_entity_src_gen.pdbx_host_org_cell" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case ENDOTHELIAL # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_cell" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_scientific_name _item_description.description ; The scientific name of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.host_org_scientific_name or via _entity_src_gen_express.host_org_tax_id ; # _item.name "_entity_src_gen.pdbx_host_org_scientific_name" _item.category_id entity_src_gen _item.mandatory_code no # _pdbx_item.name "_entity_src_gen.pdbx_host_org_scientific_name" _pdbx_item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "ESCHERICHIA COLI" "SACCHAROMYCES CEREVISIAE" # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_scientific_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_tissue _item_description.description ; The specific tissue which expressed the molecule. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.host_org_tissue ; # _item.name "_entity_src_gen.pdbx_host_org_tissue" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case heart liver "eye lens" # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_tissue" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_vector _item_description.description ; Identifies the vector used. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_clone.vector_name. ; # _item.name "_entity_src_gen.pdbx_host_org_vector" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case PBIT36 PET15B PUC18 # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_vector" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.pdbx_host_org_vector_type _item_description.description ; Identifies the type of vector used (plasmid, virus, or cosmid). Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.vector_type. ; # _item.name "_entity_src_gen.pdbx_host_org_vector_type" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case COSMID PLASMID # _item_aliases.alias_name "_entity_src_gen.ndb_host_org_vector_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__entity_src_gen.expression_system_id _item_description.description ; A unique identifier for the expression system. This should be extracted from a local list of expression systems. ; # _item.name "_entity_src_gen.expression_system_id" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code uline # save_ # save__entity_src_gen.gene_src_dev_stage _item_description.description ; A string to indicate the life-cycle or cell development cycle in which the gene is expressed and the mature protein is active. ; # _item.name "_entity_src_gen.gene_src_dev_stage" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # save_ # save__entity_src_gen.start_construct_id _item_description.description ; A pointer to _pdbx_construct.id in the PDBX_CONSTRUCT category. The indentified sequence is the initial construct. ; # _item.name "_entity_src_gen.start_construct_id" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_entity_src_gen.start_construct_id" # save_ # save_pdbx_entity_src_gen_prod_other _category.description ; This category contains details for process steps that are not explicitly catered for elsewhere. It provides some basic details as well as placeholders for a list of parameters and values (the category PDBX_ENTITY_SRC_GEN_PROD_OTHER_PARAMETER). Note that processes that have been modelled explicitly should not be represented using this category. ; _category.id pdbx_entity_src_gen_prod_other _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_prod_other.entry_id" "_pdbx_entity_src_gen_prod_other.entity_id" "_pdbx_entity_src_gen_prod_other.step_id" # save_ # save__pdbx_entity_src_gen_prod_other.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_prod_other.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_prod_other.entry_id" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_other.entry_id" # save_ # save__pdbx_entity_src_gen_prod_other.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_prod_other.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_prod_other.entity_id" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_other.entity_id" # save_ # save__pdbx_entity_src_gen_prod_other.step_id _item_description.description " This item is the unique identifier for this process step." # _item.name "_pdbx_entity_src_gen_prod_other.step_id" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_prod_other.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_prod_other.next_step_id" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_prod_other.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the product of the process step. ; # _item.name "_pdbx_entity_src_gen_prod_other.end_construct_id" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_other.end_construct_id" # save_ # save__pdbx_entity_src_gen_prod_other.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. The referenced robot is the robot responsible for the process step ; # _item.name "_pdbx_entity_src_gen_prod_other.robot_id" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_other.robot_id" # save_ # save__pdbx_entity_src_gen_prod_other.date _item_description.description " The date of this process step." # _item.name "_pdbx_entity_src_gen_prod_other.date" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_prod_other.process_name _item_description.description " Name of this process step." # _item.name "_pdbx_entity_src_gen_prod_other.process_name" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_prod_other.details _item_description.description " Additional details of this process step." # _item.name "_pdbx_entity_src_gen_prod_other.details" _item.category_id pdbx_entity_src_gen_prod_other _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_prod_other_parameter _category.description ; This category contains parameters and values required to capture information about a particular process step ; _category.id pdbx_entity_src_gen_prod_other_parameter _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_prod_other_parameter.entry_id" "_pdbx_entity_src_gen_prod_other_parameter.entity_id" "_pdbx_entity_src_gen_prod_other_parameter.step_id" "_pdbx_entity_src_gen_prod_other_parameter.parameter" # save_ # save__pdbx_entity_src_gen_prod_other_parameter.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_prod_other_parameter.entry_id is a pointer to _pdbx_entity_src_gen_prod_other.entry.id ; # _item.name "_pdbx_entity_src_gen_prod_other_parameter.entry_id" _item.category_id pdbx_entity_src_gen_prod_other_parameter _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_prod_other.entry_id" _item_linked.child_name "_pdbx_entity_src_gen_prod_other_parameter.entry_id" # save_ # save__pdbx_entity_src_gen_prod_other_parameter.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_prod_other_parameter.entity_id is a pointer to _pdbx_entity_src_gen_prod_other.entity_id ; # _item.name "_pdbx_entity_src_gen_prod_other_parameter.entity_id" _item.category_id pdbx_entity_src_gen_prod_other_parameter _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_prod_other.entity_id" _item_linked.child_name "_pdbx_entity_src_gen_prod_other_parameter.entity_id" # save_ # save__pdbx_entity_src_gen_prod_other_parameter.step_id _item_description.description " This item is a pointer to _pdbx_entity_src_gen_prod_other.step_id" # _item.name "_pdbx_entity_src_gen_prod_other_parameter.step_id" _item.category_id pdbx_entity_src_gen_prod_other_parameter _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_prod_other.step_id" _item_linked.child_name "_pdbx_entity_src_gen_prod_other_parameter.step_id" # save_ # save__pdbx_entity_src_gen_prod_other_parameter.parameter _item_description.description " The name of the parameter associated with the process step" # _item.name "_pdbx_entity_src_gen_prod_other_parameter.parameter" _item.category_id pdbx_entity_src_gen_prod_other_parameter _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_entity_src_gen_prod_other_parameter.value _item_description.description " The value of the parameter" # _item.name "_pdbx_entity_src_gen_prod_other_parameter.value" _item.category_id pdbx_entity_src_gen_prod_other_parameter _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_prod_other_parameter.details _item_description.description " Additional details about the parameter" # _item.name "_pdbx_entity_src_gen_prod_other_parameter.details" _item.category_id pdbx_entity_src_gen_prod_other_parameter _item.mandatory_code yes # _item_type.code text # save_ # save_pdbx_entity_src_gen_prod_pcr _category.description ; This category contains details for the PCR steps used in the overall protein production process. The PCR is assumed to be applied to the result of the previous production step, or the gene source if this is the first production step. ; _category.id pdbx_entity_src_gen_prod_pcr _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_src_gen_prod_pcr.entry_id" "_pdbx_entity_src_gen_prod_pcr.entity_id" "_pdbx_entity_src_gen_prod_pcr.step_id" # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # _category_examples.detail ; Example 1 - hypothetical example ; _category_examples.case ; _pdbx_entity_src_gen_prod_pcr.entry_id 111000111 _pdbx_entity_src_gen_prod_pcr.entity_id 222000111 _pdbx_entity_src_gen_prod_pcr.step_id 1 _pdbx_entity_src_gen_prod_pcr.next_step_id 2 _pdbx_entity_src_gen_prod_pcr.end_construct_id 440050000111 _pdbx_entity_src_gen_prod_pcr.robot_id 5 _pdbx_entity_src_gen_prod_pcr.date '2002-07-12:15:13' _pdbx_entity_src_gen_prod_pcr.forward_primer_id 2 _pdbx_entity_src_gen_prod_pcr.reverse_primer_id 3 _pdbx_entity_src_gen_prod_pcr.reaction_details ; Annealing temperature = 70 C Annealing time = 60 s Extending temperature = 74 C Extending time = 120 s Melting temperature = 95 C Melting time = 120 s Number of cycles = 40 Polymerase = KOD Template = 10 pmol Primer = 25 pmol Total volume = 25 ul ; _pdbx_entity_src_gen_prod_pcr.purification_details ; No purification ; ; # save_ # save__pdbx_entity_src_gen_prod_pcr.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_prod_pcr.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_prod_pcr.entry_id" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.entry_id" # save_ # save__pdbx_entity_src_gen_prod_pcr.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_prod_pcr.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_prod_pcr.entity_id" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.entity_id" # save_ # save__pdbx_entity_src_gen_prod_pcr.step_id _item_description.description " This item is the unique identifier for this PCR step." # _item.name "_pdbx_entity_src_gen_prod_pcr.step_id" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_prod_pcr.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_prod_pcr.next_step_id" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_prod_pcr.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the PCR product. ; # _item.name "_pdbx_entity_src_gen_prod_pcr.end_construct_id" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.end_construct_id" # save_ # save__pdbx_entity_src_gen_prod_pcr.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. The referenced robot is the robot responsible for the PCR reaction (normally the heat cycler). ; # _item.name "_pdbx_entity_src_gen_prod_pcr.robot_id" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.robot_id" # save_ # save__pdbx_entity_src_gen_prod_pcr.date _item_description.description " The date of this production step." # _item.name "_pdbx_entity_src_gen_prod_pcr.date" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_prod_pcr.forward_primer_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the forward primer. ; # _item.name "_pdbx_entity_src_gen_prod_pcr.forward_primer_id" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code yes # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.forward_primer_id" # save_ # save__pdbx_entity_src_gen_prod_pcr.reverse_primer_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the reverse primer. ; # _item.name "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code yes # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_pcr.reverse_primer_id" # save_ # save__pdbx_entity_src_gen_prod_pcr.reaction_details _item_description.description " String value containing details of the PCR reaction." # _item.name "_pdbx_entity_src_gen_prod_pcr.reaction_details" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_prod_pcr.purification_details _item_description.description ; String value containing details of any purification of the product of the PCR reaction. ; # _item.name "_pdbx_entity_src_gen_prod_pcr.purification_details" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_prod_pcr.summary _item_description.description ; Summary of the details of the PCR reaction any purification of the product of the PCR reaction. ; # _item.name "_pdbx_entity_src_gen_prod_pcr.summary" _item.category_id pdbx_entity_src_gen_prod_pcr _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_prod_digest _category.description ; This category contains details for the DIGEST steps used in the overall protein production process. The digestion is assumed to be applied to the result of the previous production step, or the gene source if this is the first production step. ; _category.id pdbx_entity_src_gen_prod_digest _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_prod_digest.entry_id" "_pdbx_entity_src_gen_prod_digest.entity_id" "_pdbx_entity_src_gen_prod_digest.step_id" # _category_examples.detail ; Example 1 - hypothetical example ; _category_examples.case ; _pdbx_entity_src_gen_prod_digest.entry_id 111000111 _pdbx_entity_src_gen_prod_digest.entity_id 222000111 _pdbx_entity_src_gen_prod_digest.step_id 2 _pdbx_entity_src_gen_prod_digest.next_step_id 3 _pdbx_entity_src_gen_prod_digest.end_construct_id 440050000123 _pdbx_entity_src_gen_prod_digest.robot_id 5 _pdbx_entity_src_gen_prod_digest.date '2002-07-12:15:13' _pdbx_entity_src_gen_prod_digest.restriction_enzyme_1 'NcoI' _pdbx_entity_src_gen_prod_digest.restriction_enzyme_2 'BamII' _pdbx_entity_src_gen_prod_digest.purification_details ; No purification ; ; # save_ # save__pdbx_entity_src_gen_prod_digest.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_prod_digest.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_prod_digest.entry_id" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_digest.entry_id" # save_ # save__pdbx_entity_src_gen_prod_digest.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_prod_digest.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_prod_digest.entity_id" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_digest.entity_id" # save_ # save__pdbx_entity_src_gen_prod_digest.step_id _item_description.description " This item is the unique identifier for this digestion step." # _item.name "_pdbx_entity_src_gen_prod_digest.step_id" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_prod_digest.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_prod_digest.next_step_id" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_prod_digest.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the digest product ; # _item.name "_pdbx_entity_src_gen_prod_digest.end_construct_id" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_digest.end_construct_id" # save_ # save__pdbx_entity_src_gen_prod_digest.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_prod_digest.robot_id" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_prod_digest.robot_id" # save_ # save__pdbx_entity_src_gen_prod_digest.date _item_description.description " The date of this production step." # _item.name "_pdbx_entity_src_gen_prod_digest.date" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2003-12-25 # save_ # save__pdbx_entity_src_gen_prod_digest.restriction_enzyme_1 _item_description.description ; The first enzyme used in the restriction digestion. The sites at which this cuts can be derived from the sequence. ; # _item.name "_pdbx_entity_src_gen_prod_digest.restriction_enzyme_1" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code yes # _item_type.code text # _item_examples.case BamIII # save_ # save__pdbx_entity_src_gen_prod_digest.restriction_enzyme_2 _item_description.description ; The second enzyme used in the restriction digestion. The sites at which this cuts can be derived from the sequence. ; # _item.name "_pdbx_entity_src_gen_prod_digest.restriction_enzyme_2" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_prod_digest.purification_details _item_description.description ; String value containing details of any purification of the product of the digestion. ; # _item.name "_pdbx_entity_src_gen_prod_digest.purification_details" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_prod_digest.summary _item_description.description ; Summary of the details of restriction digestion any purification of the product of the digestion. ; # _item.name "_pdbx_entity_src_gen_prod_digest.summary" _item.category_id pdbx_entity_src_gen_prod_digest _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_clone _category.description ; This category contains details for the cloning steps used in the overall protein production process. Each row in PDBX_ENTITY_SRC_GEN_CLONE should have an equivalent row in either PDBX_ENTITY_SRC_GEN_CLONE_LIGATION or PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION. If only summary information is provided data in the later two categories may be omitted. ; _category.id pdbx_entity_src_gen_clone _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_clone.entry_id" "_pdbx_entity_src_gen_clone.entity_id" "_pdbx_entity_src_gen_clone.step_id" # save_ # save__pdbx_entity_src_gen_clone.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_clone.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_clone.entry_id" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_clone.entry_id" # save_ # save__pdbx_entity_src_gen_clone.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_clone.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_clone.entity_id" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_clone.entity_id" # save_ # save__pdbx_entity_src_gen_clone.step_id _item_description.description " This item is the unique identifier for this cloning step." # _item.name "_pdbx_entity_src_gen_clone.step_id" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_clone.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_clone.next_step_id" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_clone.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the cloned product. ; # _item.name "_pdbx_entity_src_gen_clone.end_construct_id" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_clone.end_construct_id" # save_ # save__pdbx_entity_src_gen_clone.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_clone.robot_id" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_clone.robot_id" # save_ # save__pdbx_entity_src_gen_clone.date _item_description.description " The date of this production step." # _item.name "_pdbx_entity_src_gen_clone.date" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_clone.gene_insert_method _item_description.description ; The method used to insert the gene into the vector. For 'Ligation', an PDBX_ENTITY_SRC_GEN_CLONE_LIGATION entry with matching .step_id is expected. For 'Recombination', an PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION entry with matching .step_id is expected. ; # _item.name "_pdbx_entity_src_gen_clone.gene_insert_method" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail L Ligation R Recombination # save_ # save__pdbx_entity_src_gen_clone.vector_name _item_description.description " The name of the vector used in this cloning step." # _item.name "_pdbx_entity_src_gen_clone.vector_name" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_clone.vector_details _item_description.description " Details of any modifications made to the named vector." # _item.name "_pdbx_entity_src_gen_clone.vector_details" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_clone.transformation_method _item_description.description " The method used to transform the expression cell line with the vector" # _item.name "_pdbx_entity_src_gen_clone.transformation_method" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail H "Heat shock" E Electroporation C "Calcium shock" # save_ # save__pdbx_entity_src_gen_clone.marker _item_description.description " The type of marker included to allow selection of transformed cells" # _item.name "_pdbx_entity_src_gen_clone.marker" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail A "Antibiotic resistance" F Fluorescence # save_ # save__pdbx_entity_src_gen_clone.verification_method _item_description.description " The method used to verify that the incorporated gene is correct" # _item.name "_pdbx_entity_src_gen_clone.verification_method" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail P "PCR on plasmid" R "Restriction enzyme digestion" D "DNA sequencing" # save_ # save__pdbx_entity_src_gen_clone.purification_details _item_description.description " Details of any purification of the product." # _item.name "_pdbx_entity_src_gen_clone.purification_details" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_clone.summary _item_description.description ; Summary of ligation or recombionation cloning used, the associated verification method and any purification of the product. ; # _item.name "_pdbx_entity_src_gen_clone.summary" _item.category_id pdbx_entity_src_gen_clone _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_clone_ligation _category.description ; This category contains details for the ligation-based cloning steps used in the overall protein production process. _pdbx_entity_src_gen_clone_ligation.clone_step_id in this category must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in PDBX_ENTITY_SRC_GEN_CLONE_LIGATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE to cover ligation dependent cloning steps. ; _category.id pdbx_entity_src_gen_clone_ligation _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_clone_ligation.entry_id" "_pdbx_entity_src_gen_clone_ligation.entity_id" "_pdbx_entity_src_gen_clone_ligation.step_id" # save_ # save__pdbx_entity_src_gen_clone_ligation.entry_id _item_description.description ; This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the PDBX_ENTITY_SRC_GEN_CLONE category. ; # _item.name "_pdbx_entity_src_gen_clone_ligation.entry_id" _item.category_id pdbx_entity_src_gen_clone_ligation _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_clone.entry_id" _item_linked.child_name "_pdbx_entity_src_gen_clone_ligation.entry_id" # save_ # save__pdbx_entity_src_gen_clone_ligation.entity_id _item_description.description ; This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the PDBX_ENTITY_SRC_GEN_CLONE category. ; # _item.name "_pdbx_entity_src_gen_clone_ligation.entity_id" _item.category_id pdbx_entity_src_gen_clone_ligation _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_clone.entity_id" _item_linked.child_name "_pdbx_entity_src_gen_clone_ligation.entity_id" # save_ # save__pdbx_entity_src_gen_clone_ligation.step_id _item_description.description ; This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the PDBX_ENTITY_SRC_GEN_CLONE category. ; # _item.name "_pdbx_entity_src_gen_clone_ligation.step_id" _item.category_id pdbx_entity_src_gen_clone_ligation _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_clone.step_id" _item_linked.child_name "_pdbx_entity_src_gen_clone_ligation.step_id" # save_ # save__pdbx_entity_src_gen_clone_ligation.cleavage_enzymes _item_description.description ; The names of the enzymes used to cleave the vector. In addition an enzyme used to blunt the cut ends, etc., should be named here. ; # _item.name "_pdbx_entity_src_gen_clone_ligation.cleavage_enzymes" _item.category_id pdbx_entity_src_gen_clone_ligation _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_clone_ligation.ligation_enzymes _item_description.description " The names of the enzymes used to ligate the gene into the cleaved vector." # _item.name "_pdbx_entity_src_gen_clone_ligation.ligation_enzymes" _item.category_id pdbx_entity_src_gen_clone_ligation _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_clone_ligation.temperature _item_description.description ; The temperature at which the ligation experiment was performed, in degrees celsius. ; # _item.name "_pdbx_entity_src_gen_clone_ligation.temperature" _item.category_id pdbx_entity_src_gen_clone_ligation _item.mandatory_code yes # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_clone_ligation.time _item_description.description " The duration of the ligation reaction in minutes." # _item.name "_pdbx_entity_src_gen_clone_ligation.time" _item.category_id pdbx_entity_src_gen_clone_ligation _item.mandatory_code yes # _item_type.code int # _item_units.code minutes # save_ # save__pdbx_entity_src_gen_clone_ligation.details _item_description.description " Any details to be associated with this ligation step, e.g. the protocol." # _item.name "_pdbx_entity_src_gen_clone_ligation.details" _item.category_id pdbx_entity_src_gen_clone_ligation _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_clone_recombination _category.description ; This category contains details for the recombination-based cloning steps used in the overall protein production process. It is assumed that these reactions will use commercially available kits. _pdbx_entity_src_gen_clone_recombination.clone_step_id in this category must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE to cover recombination dependent cloning steps. ; _category.id pdbx_entity_src_gen_clone_recombination _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_clone_recombination.entry_id" "_pdbx_entity_src_gen_clone_recombination.entity_id" "_pdbx_entity_src_gen_clone_recombination.step_id" # save_ # save__pdbx_entity_src_gen_clone_recombination.entry_id _item_description.description ; This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the PDBX_ENTITY_SRC_GEN_CLONE category. ; # _item.name "_pdbx_entity_src_gen_clone_recombination.entry_id" _item.category_id pdbx_entity_src_gen_clone_recombination _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_clone.entry_id" _item_linked.child_name "_pdbx_entity_src_gen_clone_recombination.entry_id" # save_ # save__pdbx_entity_src_gen_clone_recombination.entity_id _item_description.description ; This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the PDBX_ENTITY_SRC_GEN_CLONE category. ; # _item.name "_pdbx_entity_src_gen_clone_recombination.entity_id" _item.category_id pdbx_entity_src_gen_clone_recombination _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_clone.entity_id" _item_linked.child_name "_pdbx_entity_src_gen_clone_recombination.entity_id" # save_ # save__pdbx_entity_src_gen_clone_recombination.step_id _item_description.description ; This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the PDBX_ENTITY_SRC_GEN_CLONE category. ; # _item.name "_pdbx_entity_src_gen_clone_recombination.step_id" _item.category_id pdbx_entity_src_gen_clone_recombination _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_clone.step_id" _item_linked.child_name "_pdbx_entity_src_gen_clone_recombination.step_id" # save_ # save__pdbx_entity_src_gen_clone_recombination.system _item_description.description " The name of the recombination system." # _item.name "_pdbx_entity_src_gen_clone_recombination.system" _item.category_id pdbx_entity_src_gen_clone_recombination _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail G "Gateway Tm" I "Infusion/Creator Tm" N "Novagen's system - name?" # save_ # save__pdbx_entity_src_gen_clone_recombination.recombination_enzymes _item_description.description " The names of the enzymes used for this recombination step." # _item.name "_pdbx_entity_src_gen_clone_recombination.recombination_enzymes" _item.category_id pdbx_entity_src_gen_clone_recombination _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail B "Gateway BP clonase" L "Gateway LR clonase" T Topoisomerase C "Cre recombinase" I "Infusion enzyme - name?" # save_ # save__pdbx_entity_src_gen_clone_recombination.details _item_description.description ; Any details to be associated with this recombination step, e.g. the protocol or differences from the manufacturer's specified protocol. ; # _item.name "_pdbx_entity_src_gen_clone_recombination.details" _item.category_id pdbx_entity_src_gen_clone_recombination _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_express _category.description ; This category contains details for the EXPRESSION steps used in the overall protein production process. It is hoped that this category will cover all forms of cell-based expression by reading induction as induction/transformation/transfection. ; _category.id pdbx_entity_src_gen_express _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_express.entry_id" "_pdbx_entity_src_gen_express.entity_id" "_pdbx_entity_src_gen_express.step_id" # save_ # save__pdbx_entity_src_gen_express.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_express.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_express.entry_id" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_express.entry_id" # save_ # save__pdbx_entity_src_gen_express.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_express.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_express.entity_id" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_express.entity_id" # save_ # save__pdbx_entity_src_gen_express.step_id _item_description.description " This item is the unique identifier for this expression step." # _item.name "_pdbx_entity_src_gen_express.step_id" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_express.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_express.next_step_id" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_express.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product. ; # _item.name "_pdbx_entity_src_gen_express.end_construct_id" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_express.end_construct_id" # save_ # save__pdbx_entity_src_gen_express.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_express.robot_id" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_express.robot_id" # save_ # save__pdbx_entity_src_gen_express.date _item_description.description " The date of production step." # _item.name "_pdbx_entity_src_gen_express.date" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_express.promoter_type _item_description.description " The nature of the promoter controlling expression of the gene." # _item.name "_pdbx_entity_src_gen_express.promoter_type" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code text # _item_examples.case "T7 LacZ" # save_ # save__pdbx_entity_src_gen_express.plasmid_id _item_description.description ; This item is a pointer to _pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced entry will contain the nucleotide sequence that is to be expressed, including tags. ; # _item.name "_pdbx_entity_src_gen_express.plasmid_id" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_express.plasmid_id" # save_ # save__pdbx_entity_src_gen_express.vector_type _item_description.description ; Identifies the type of vector used (plasmid, virus, or cosmid) in the expression system. ; # _item.name "_pdbx_entity_src_gen_express.vector_type" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_entity_src_gen_express.N_terminal_seq_tag _item_description.description " Any N-terminal sequence tag as a string of one letter amino acid codes." # _item.name "_pdbx_entity_src_gen_express.N_terminal_seq_tag" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_express.C_terminal_seq_tag _item_description.description " Any C-terminal sequence tag as a string of one letter amino acid codes" # _item.name "_pdbx_entity_src_gen_express.C_terminal_seq_tag" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_express.host_org_scientific_name _item_description.description ; The scientific name of the organism that served as host for the expression system. It is expected that either this item or _pdbx_entity_src_gen_express.host_org_tax_id should be populated. ; # _item.name "_pdbx_entity_src_gen_express.host_org_scientific_name" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.host_org_common_name _item_description.description ; The common name of the organism that served as host for the expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id is populated it is expected that this item may be derived by look up against the taxonomy database. ; # _item.name "_pdbx_entity_src_gen_express.host_org_common_name" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.host_org_variant _item_description.description ; The vairant of the organism that served as host for the expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id is populated it is expected that this item may be derived by a look up against the taxonomy database. ; # _item.name "_pdbx_entity_src_gen_express.host_org_variant" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.host_org_strain _item_description.description ; The strain of the organism that served as host for the expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id is populated it is expected that this item may be derived by a look up against the taxonomy database. ; # _item.name "_pdbx_entity_src_gen_express.host_org_strain" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.host_org_tissue _item_description.description " The specific tissue which expressed the molecule." # _item.name "_pdbx_entity_src_gen_express.host_org_tissue" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.host_org_culture_collection _item_description.description " Culture collection of the expression system" # _item.name "_pdbx_entity_src_gen_express.host_org_culture_collection" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.host_org_cell_line _item_description.description " A specific line of cells used as the expression system" # _item.name "_pdbx_entity_src_gen_express.host_org_cell_line" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.host_org_tax_id _item_description.description ; The id for the NCBI taxonomy node corresponding to the organism that served as host for the expression system. ; # _item.name "_pdbx_entity_src_gen_express.host_org_tax_id" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.host_org_details _item_description.description ; A description of special aspects of the organism that served as host for the expression system. ; # _item.name "_pdbx_entity_src_gen_express.host_org_details" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_express.culture_base_media _item_description.description " The name of the base media in which the expression host was grown." # _item.name "_pdbx_entity_src_gen_express.culture_base_media" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_express.culture_additives _item_description.description " Any additives to the base media in which the expression host was grown." # _item.name "_pdbx_entity_src_gen_express.culture_additives" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_express.culture_volume _item_description.description " The volume of media in milliliters in which the expression host was grown." # _item.name "_pdbx_entity_src_gen_express.culture_volume" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code float # _item_units.code milliliters # save_ # save__pdbx_entity_src_gen_express.culture_time _item_description.description ; The time in hours for which the expression host was allowed to grow prior to induction/transformation/transfection. ; # _item.name "_pdbx_entity_src_gen_express.culture_time" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code float # _item_units.code hours # save_ # save__pdbx_entity_src_gen_express.culture_temperature _item_description.description ; The temperature in degrees celsius at which the expression host was allowed to grow prior to induction/transformation/transfection. ; # _item.name "_pdbx_entity_src_gen_express.culture_temperature" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_express.inducer _item_description.description " The chemical name of the inducing agent." # _item.name "_pdbx_entity_src_gen_express.inducer" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_src_gen_express.inducer_concentration _item_description.description " Concentration of the inducing agent." # _item.name "_pdbx_entity_src_gen_express.inducer_concentration" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code float # _item_units.code mg_per_ml # save_ # save__pdbx_entity_src_gen_express.induction_details _item_description.description " Details of induction/transformation/transfection." # _item.name "_pdbx_entity_src_gen_express.induction_details" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_express.multiplicity_of_infection _item_description.description ; The multiplicity of infection for genes introduced by transfection, eg. for baculovirus-based expression. ; # _item.name "_pdbx_entity_src_gen_express.multiplicity_of_infection" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code float # _item_units.code arbitrary # save_ # save__pdbx_entity_src_gen_express.induction_timepoint _item_description.description ; The time in hours after induction/transformation/transfection at which the optical density of the culture was measured. ; # _item.name "_pdbx_entity_src_gen_express.induction_timepoint" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code float # _item_units.code hours # save_ # save__pdbx_entity_src_gen_express.induction_temperature _item_description.description ; The temperature in celsius at which the induced/transformed/transfected cells were grown. ; # _item.name "_pdbx_entity_src_gen_express.induction_temperature" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code yes # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_express.harvesting_details _item_description.description " Details of the harvesting protocol." # _item.name "_pdbx_entity_src_gen_express.harvesting_details" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_express.storage_details _item_description.description " Details of how the harvested culture was stored." # _item.name "_pdbx_entity_src_gen_express.storage_details" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_express.summary _item_description.description " Summary of the details of the expression steps used in protein production." # _item.name "_pdbx_entity_src_gen_express.summary" _item.category_id pdbx_entity_src_gen_express _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_express_timepoint _category.description ; This category contains details for OD time series used to monitor a given EXPRESSION step used in the overall protein production process. ; _category.id pdbx_entity_src_gen_express_timepoint _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_express_timepoint.entry_id" "_pdbx_entity_src_gen_express_timepoint.entity_id" "_pdbx_entity_src_gen_express_timepoint.step_id" "_pdbx_entity_src_gen_express_timepoint.serial" # save_ # save__pdbx_entity_src_gen_express_timepoint.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_express_timepoint.entry_id is a pointer to _pdbx_entity_src_gen_express.entry_id ; # _item.name "_pdbx_entity_src_gen_express_timepoint.entry_id" _item.category_id pdbx_entity_src_gen_express_timepoint _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_express.entry_id" _item_linked.child_name "_pdbx_entity_src_gen_express_timepoint.entry_id" # save_ # save__pdbx_entity_src_gen_express_timepoint.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_express_timepoint.entity_id is a pointer to _pdbx_entity_src_gen_express.entity_id ; # _item.name "_pdbx_entity_src_gen_express_timepoint.entity_id" _item.category_id pdbx_entity_src_gen_express_timepoint _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_express.entity_id" _item_linked.child_name "_pdbx_entity_src_gen_express_timepoint.entity_id" # save_ # save__pdbx_entity_src_gen_express_timepoint.step_id _item_description.description " This item is a pointer to _pdbx_entity_src_gen_express.step_id" # _item.name "_pdbx_entity_src_gen_express_timepoint.step_id" _item.category_id pdbx_entity_src_gen_express_timepoint _item.mandatory_code yes # _item_linked.parent_name "_pdbx_entity_src_gen_express.step_id" _item_linked.child_name "_pdbx_entity_src_gen_express_timepoint.step_id" # save_ # save__pdbx_entity_src_gen_express_timepoint.serial _item_description.description " This items uniquely defines a timepoint within a series." # _item.name "_pdbx_entity_src_gen_express_timepoint.serial" _item.category_id pdbx_entity_src_gen_express_timepoint _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_express_timepoint.OD _item_description.description ; The optical density of the expression culture in arbitrary units at the timepoint specified. ; # _item.name "_pdbx_entity_src_gen_express_timepoint.OD" _item.category_id pdbx_entity_src_gen_express_timepoint _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_express_timepoint.time _item_description.description ; The time in hours after induction/transformation/transfection at which the optical density of the culture was measured. ; # _item.name "_pdbx_entity_src_gen_express_timepoint.time" _item.category_id pdbx_entity_src_gen_express_timepoint _item.mandatory_code yes # _item_type.code int # save_ # save_pdbx_entity_src_gen_lysis _category.description ; This category contains details for the cell lysis steps used in the overall protein production process. ; _category.id pdbx_entity_src_gen_lysis _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_lysis.entry_id" "_pdbx_entity_src_gen_lysis.entity_id" "_pdbx_entity_src_gen_lysis.step_id" # save_ # save__pdbx_entity_src_gen_lysis.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_lysis.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_lysis.entry_id" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_lysis.entry_id" # save_ # save__pdbx_entity_src_gen_lysis.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_lysis.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_lysis.entity_id" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_lysis.entity_id" # save_ # save__pdbx_entity_src_gen_lysis.step_id _item_description.description " This item is the unique identifier for this lysis step." # _item.name "_pdbx_entity_src_gen_lysis.step_id" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_lysis.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_lysis.next_step_id" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_lysis.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after lysis. ; # _item.name "_pdbx_entity_src_gen_lysis.end_construct_id" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_lysis.end_construct_id" # save_ # save__pdbx_entity_src_gen_lysis.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_lysis.robot_id" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_lysis.robot_id" # save_ # save__pdbx_entity_src_gen_lysis.date _item_description.description " The date of this production step." # _item.name "_pdbx_entity_src_gen_lysis.date" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_lysis.method _item_description.description " The lysis method." # _item.name "_pdbx_entity_src_gen_lysis.method" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail S Sonication D Detergent B "Sonication and detergent" # save_ # save__pdbx_entity_src_gen_lysis.buffer_id _item_description.description ; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the lysis was performed. ; # _item.name "_pdbx_entity_src_gen_lysis.buffer_id" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_entity_src_gen_lysis.buffer_id" # save_ # save__pdbx_entity_src_gen_lysis.buffer_volume _item_description.description " The volume in milliliters of buffer in which the lysis was performed." # _item.name "_pdbx_entity_src_gen_lysis.buffer_volume" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_type.code float # _item_units.code milliliters # save_ # save__pdbx_entity_src_gen_lysis.temperature _item_description.description " The temperature in degrees celsius at which the lysis was performed." # _item.name "_pdbx_entity_src_gen_lysis.temperature" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_lysis.time _item_description.description " The time in seconds of the lysis experiment." # _item.name "_pdbx_entity_src_gen_lysis.time" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code yes # _item_type.code float # _item_units.code minutes # save_ # save__pdbx_entity_src_gen_lysis.details _item_description.description " String value containing details of the lysis protocol." # _item.name "_pdbx_entity_src_gen_lysis.details" _item.category_id pdbx_entity_src_gen_lysis _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_refold _category.description ; This category contains details for the refolding steps used in the overall protein production process. ; _category.id pdbx_entity_src_gen_refold _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_refold.entry_id" "_pdbx_entity_src_gen_refold.entity_id" "_pdbx_entity_src_gen_refold.step_id" # save_ # save__pdbx_entity_src_gen_refold.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_refold.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_refold.entry_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_refold.entry_id" # save_ # save__pdbx_entity_src_gen_refold.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_refold.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_refold.entity_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_refold.entity_id" # save_ # save__pdbx_entity_src_gen_refold.step_id _item_description.description " This item is the unique identifier for this refolding step." # _item.name "_pdbx_entity_src_gen_refold.step_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_refold.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_refold.next_step_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_refold.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the refolding step. ; # _item.name "_pdbx_entity_src_gen_refold.end_construct_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_refold.end_construct_id" # save_ # save__pdbx_entity_src_gen_refold.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_refold.robot_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_refold.robot_id" # save_ # save__pdbx_entity_src_gen_refold.date _item_description.description " The date of this production step." # _item.name "_pdbx_entity_src_gen_refold.date" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_refold.denature_buffer_id _item_description.description ; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was denatured. ; # _item.name "_pdbx_entity_src_gen_refold.denature_buffer_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_entity_src_gen_refold.denature_buffer_id" # save_ # save__pdbx_entity_src_gen_refold.refold_buffer_id _item_description.description ; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was refolded. ; # _item.name "_pdbx_entity_src_gen_refold.refold_buffer_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_entity_src_gen_refold.refold_buffer_id" # save_ # save__pdbx_entity_src_gen_refold.temperature _item_description.description " The temperature in degrees celsius at which the protein was refolded." # _item.name "_pdbx_entity_src_gen_refold.temperature" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_refold.time _item_description.description " The time in hours over which the protein was refolded." # _item.name "_pdbx_entity_src_gen_refold.time" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_type.code float # _item_units.code hours # save_ # save__pdbx_entity_src_gen_refold.storage_buffer_id _item_description.description ; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the refolded protein was stored. ; # _item.name "_pdbx_entity_src_gen_refold.storage_buffer_id" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code yes # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_entity_src_gen_refold.storage_buffer_id" # save_ # save__pdbx_entity_src_gen_refold.details _item_description.description " String value containing details of the refolding." # _item.name "_pdbx_entity_src_gen_refold.details" _item.category_id pdbx_entity_src_gen_refold _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_proteolysis _category.description ; This category contains details for the protein purification tag removal steps used in the overall protein production process ; _category.id pdbx_entity_src_gen_proteolysis _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_proteolysis.entry_id" "_pdbx_entity_src_gen_proteolysis.entity_id" "_pdbx_entity_src_gen_proteolysis.step_id" # save_ # save__pdbx_entity_src_gen_proteolysis.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_proteolysis.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_proteolysis.entry_id" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.entry_id" # save_ # save__pdbx_entity_src_gen_proteolysis.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_proteolysis.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_proteolysis.entity_id" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.entity_id" # save_ # save__pdbx_entity_src_gen_proteolysis.step_id _item_description.description " This item is the unique identifier for this tag removal step." # _item.name "_pdbx_entity_src_gen_proteolysis.step_id" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_proteolysis.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_proteolysis.next_step_id" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_proteolysis.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the proteolysis step. ; # _item.name "_pdbx_entity_src_gen_proteolysis.end_construct_id" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.end_construct_id" # save_ # save__pdbx_entity_src_gen_proteolysis.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_proteolysis.robot_id" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.robot_id" # save_ # save__pdbx_entity_src_gen_proteolysis.date _item_description.description " The date of production step." # _item.name "_pdbx_entity_src_gen_proteolysis.date" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_proteolysis.details _item_description.description " Details of this tag removal step." # _item.name "_pdbx_entity_src_gen_proteolysis.details" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_proteolysis.protease _item_description.description " The name of the protease used for cleavage." # _item.name "_pdbx_entity_src_gen_proteolysis.protease" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_proteolysis.protein_protease_ratio _item_description.description ; The ratio of protein to protease used for the cleavage. = mol protein / mol protease ; # _item.name "_pdbx_entity_src_gen_proteolysis.protein_protease_ratio" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_entity_src_gen_proteolysis.cleavage_buffer_id _item_description.description ; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the cleavage was performed. ; # _item.name "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code no # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id" # save_ # save__pdbx_entity_src_gen_proteolysis.cleavage_temperature _item_description.description " The temperature in degrees celsius at which the cleavage was performed." # _item.name "_pdbx_entity_src_gen_proteolysis.cleavage_temperature" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code no # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_proteolysis.cleavage_time _item_description.description " The time in minutes for the cleavage reaction" # _item.name "_pdbx_entity_src_gen_proteolysis.cleavage_time" _item.category_id pdbx_entity_src_gen_proteolysis _item.mandatory_code no # _item_type.code float # _item_units.code minutes # save_ # save_pdbx_entity_src_gen_chrom _category.description ; This category contains details for the chromatographic steps used in the purification of the protein. ; _category.id pdbx_entity_src_gen_chrom _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_chrom.entry_id" "_pdbx_entity_src_gen_chrom.entity_id" "_pdbx_entity_src_gen_chrom.step_id" # save_ # save__pdbx_entity_src_gen_chrom.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_chrom.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_chrom.entry_id" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_chrom.entry_id" # save_ # save__pdbx_entity_src_gen_chrom.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_chrom.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_chrom.entity_id" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_chrom.entity_id" # save_ # save__pdbx_entity_src_gen_chrom.step_id _item_description.description " This item is the unique identifier for this chromatography step." # _item.name "_pdbx_entity_src_gen_chrom.step_id" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_chrom.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_chrom.next_step_id" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_chrom.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the chromatography step. ; # _item.name "_pdbx_entity_src_gen_chrom.end_construct_id" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_chrom.end_construct_id" # save_ # save__pdbx_entity_src_gen_chrom.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_chrom.robot_id" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_chrom.robot_id" # save_ # save__pdbx_entity_src_gen_chrom.date _item_description.description " The date of production step." # _item.name "_pdbx_entity_src_gen_chrom.date" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_chrom.column_type _item_description.description " The type of column used in this step." # _item.name "_pdbx_entity_src_gen_chrom.column_type" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_chrom.column_volume _item_description.description " The volume of the column used in this step." # _item.name "_pdbx_entity_src_gen_chrom.column_volume" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code float # _item_units.code milliliters # save_ # save__pdbx_entity_src_gen_chrom.column_temperature _item_description.description " The temperature in degrees celsius at which this column was run." # _item.name "_pdbx_entity_src_gen_chrom.column_temperature" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_chrom.equilibration_buffer_id _item_description.description ; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the column was equilibrated. ; # _item.name "_pdbx_entity_src_gen_chrom.equilibration_buffer_id" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_entity_src_gen_chrom.equilibration_buffer_id" # save_ # save__pdbx_entity_src_gen_chrom.flow_rate _item_description.description " The rate at which the equilibration buffer flowed through the column." # _item.name "_pdbx_entity_src_gen_chrom.flow_rate" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_type.code float # _item_units.code ml_per_min # save_ # save__pdbx_entity_src_gen_chrom.elution_buffer_id _item_description.description ; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that with which the protein was eluted. ; # _item.name "_pdbx_entity_src_gen_chrom.elution_buffer_id" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_entity_src_gen_chrom.elution_buffer_id" # save_ # save__pdbx_entity_src_gen_chrom.elution_protocol _item_description.description " Details of the elution protocol." # _item.name "_pdbx_entity_src_gen_chrom.elution_protocol" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_chrom.sample_prep_details _item_description.description " Details of the sample preparation prior to running the column." # _item.name "_pdbx_entity_src_gen_chrom.sample_prep_details" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_chrom.sample_volume _item_description.description " The volume of protein solution run on the column." # _item.name "_pdbx_entity_src_gen_chrom.sample_volume" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code float # _item_units.code milliliters # save_ # save__pdbx_entity_src_gen_chrom.sample_concentration _item_description.description " The concentration of the protein solution put onto the column." # _item.name "_pdbx_entity_src_gen_chrom.sample_concentration" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_type.code float # _item_units.code mg_per_ml # save_ # save__pdbx_entity_src_gen_chrom.sample_conc_method _item_description.description ; The method used to determine the concentration of the protein solution put onto the column. ; # _item.name "_pdbx_entity_src_gen_chrom.sample_conc_method" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_chrom.volume_pooled_fractions _item_description.description ; The total volume of all the fractions pooled to give the purified protein solution. ; # _item.name "_pdbx_entity_src_gen_chrom.volume_pooled_fractions" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code float # _item_units.code milliliters # save_ # save__pdbx_entity_src_gen_chrom.yield_pooled_fractions _item_description.description " The yield in milligrams of protein recovered in the pooled fractions." # _item.name "_pdbx_entity_src_gen_chrom.yield_pooled_fractions" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code float # _item_units.code milligrams # save_ # save__pdbx_entity_src_gen_chrom.yield_method _item_description.description " The method used to determine the yield" # _item.name "_pdbx_entity_src_gen_chrom.yield_method" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_chrom.post_treatment _item_description.description " Details of any post-chromatographic treatment of the protein sample." # _item.name "_pdbx_entity_src_gen_chrom.post_treatment" _item.category_id pdbx_entity_src_gen_chrom _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_fract _category.description ; This category contains details for the fraction steps used in the overall protein production process. Examples of fractionation steps are centrifugation and magnetic bead pull-down purification. ; _category.id pdbx_entity_src_gen_fract _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_fract.entry_id" "_pdbx_entity_src_gen_fract.entity_id" "_pdbx_entity_src_gen_fract.step_id" # save_ # save__pdbx_entity_src_gen_fract.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_fract.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_fract.entry_id" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_fract.entry_id" # save_ # save__pdbx_entity_src_gen_fract.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_fract.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_fract.entity_id" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_fract.entity_id" # save_ # save__pdbx_entity_src_gen_fract.step_id _item_description.description " This item is the unique identifier for this fractionation step." # _item.name "_pdbx_entity_src_gen_fract.step_id" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_fract.next_step_id _item_description.description ; This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product. ; # _item.name "_pdbx_entity_src_gen_fract.next_step_id" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_fract.end_construct_id _item_description.description ; This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the fractionation step. ; # _item.name "_pdbx_entity_src_gen_fract.end_construct_id" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_entity_src_gen_fract.end_construct_id" # save_ # save__pdbx_entity_src_gen_fract.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_fract.robot_id" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_fract.robot_id" # save_ # save__pdbx_entity_src_gen_fract.date _item_description.description " The date of this production step." # _item.name "_pdbx_entity_src_gen_fract.date" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_fract.method _item_description.description " This item describes the method of fractionation." # _item.name "_pdbx_entity_src_gen_fract.method" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail C Centrifugation M "Magnetic beads" P "Phase separation" # save_ # save__pdbx_entity_src_gen_fract.temperature _item_description.description " The temperature in degrees celsius at which the fractionation was performed." # _item.name "_pdbx_entity_src_gen_fract.temperature" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_fract.details _item_description.description " String value containing details of the fractionation." # _item.name "_pdbx_entity_src_gen_fract.details" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_fract.protein_location _item_description.description " The fraction containing the protein of interest." # _item.name "_pdbx_entity_src_gen_fract.protein_location" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail S Supernatant P Pellet B "Band in gradient" M "Magnetic beads" A "Aqueous phase" L "Lipid phase" # save_ # save__pdbx_entity_src_gen_fract.protein_volume _item_description.description " The volume of the fraction containing the protein." # _item.name "_pdbx_entity_src_gen_fract.protein_volume" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code no # _item_type.code float # _item_units.code milliliters # save_ # save__pdbx_entity_src_gen_fract.protein_yield _item_description.description " The yield in milligrams of protein from the fractionation." # _item.name "_pdbx_entity_src_gen_fract.protein_yield" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_type.code float # _item_units.code milligrams # save_ # save__pdbx_entity_src_gen_fract.protein_yield_method _item_description.description " The method used to determine the yield" # _item.name "_pdbx_entity_src_gen_fract.protein_yield_method" _item.category_id pdbx_entity_src_gen_fract _item.mandatory_code yes # _item_type.code text # save_ # save_pdbx_entity_src_gen_pure _category.description ; This category contains details for the final purified protein product. Note that this category does not contain the amino acid sequence of the protein. The sequence will be found in the ENTITY_POLY_SEQ entry with matching entity_id. Only one PDBX_ENTITY_SRC_GEN_PURE category is allowed per entity, hence there is no step_id for this category. ; _category.id pdbx_entity_src_gen_pure _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_pure.entry_id" "_pdbx_entity_src_gen_pure.entity_id" "_pdbx_entity_src_gen_pure.step_id" # save_ # save__pdbx_entity_src_gen_pure.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_pure.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_pure.entry_id" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_pure.entry_id" # save_ # save__pdbx_entity_src_gen_pure.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_pure.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_pure.entity_id" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_pure.entity_id" # save_ # save__pdbx_entity_src_gen_pure.step_id _item_description.description " This item unique identifier the production step." # _item.name "_pdbx_entity_src_gen_pure.step_id" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_pure.product_id _item_description.description ; When present, this item should be a globally unique identifier that identifies the final product. It is envisaged that this should be the same as and product code associated with the sample and would provide the key by which information about the production process may be extracted from the protein production facility. For files describing the protein production process (i.e. where _entity.type is 'P' or 'E') this should have the same value as _entry.id ; # _item.name "_pdbx_entity_src_gen_pure.product_id" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_entity_src_gen_pure.date _item_description.description " The date of production step." # _item.name "_pdbx_entity_src_gen_pure.date" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_pure.conc_device_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_pure.conc_device_id" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_pure.conc_device_id" # save_ # save__pdbx_entity_src_gen_pure.conc_details _item_description.description " Details of the protein concentration procedure" # _item.name "_pdbx_entity_src_gen_pure.conc_details" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_pure.conc_assay_method _item_description.description " The method used to measure the protein concentration" # _item.name "_pdbx_entity_src_gen_pure.conc_assay_method" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_pure.protein_concentration _item_description.description " The final concentration of the protein." # _item.name "_pdbx_entity_src_gen_pure.protein_concentration" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code yes # _item_type.code float # _item_units.code mg_per_ml # save_ # save__pdbx_entity_src_gen_pure.protein_yield _item_description.description " The yield of protein in milligrams." # _item.name "_pdbx_entity_src_gen_pure.protein_yield" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_type.code float # _item_units.code milligrams # save_ # save__pdbx_entity_src_gen_pure.protein_purity _item_description.description " The purity of the protein (percent)." # _item.name "_pdbx_entity_src_gen_pure.protein_purity" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_entity_src_gen_pure.protein_oligomeric_state _item_description.description " The oligomeric state of the protein. Monomeric is 1, dimeric 2, etc." # _item.name "_pdbx_entity_src_gen_pure.protein_oligomeric_state" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_entity_src_gen_pure.storage_buffer_id _item_description.description ; This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was stored. ; # _item.name "_pdbx_entity_src_gen_pure.storage_buffer_id" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code yes # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_entity_src_gen_pure.storage_buffer_id" # save_ # save__pdbx_entity_src_gen_pure.storage_temperature _item_description.description " The temperature in degrees celsius at which the protein was stored." # _item.name "_pdbx_entity_src_gen_pure.storage_temperature" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_type.code float # _item_units.code celsius # save_ # save__pdbx_entity_src_gen_pure.summary _item_description.description ; Summary of the details of protein purification method used to obtain the final protein product. This description should include any lysis, fractionation, proteolysis, refolding, chromatography used as well as the method used the characterize the final product. ; # _item.name "_pdbx_entity_src_gen_pure.summary" _item.category_id pdbx_entity_src_gen_pure _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_entity_src_gen_character _category.description ; This category contains details of protein characterisation. It refers to the characteristion of the product of a specific step. ; _category.id pdbx_entity_src_gen_character _category.mandatory_code no # loop_ _category_group.id inclusive_group protein_production_group entity_group pdbx_group # loop_ _category_key.name "_pdbx_entity_src_gen_character.entry_id" "_pdbx_entity_src_gen_character.entity_id" "_pdbx_entity_src_gen_character.step_id" # save_ # save__pdbx_entity_src_gen_character.entry_id _item_description.description ; The value of _pdbx_entity_src_gen_character.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_character.entry_id" _item.category_id pdbx_entity_src_gen_character _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_entity_src_gen_character.entry_id" # save_ # save__pdbx_entity_src_gen_character.entity_id _item_description.description ; The value of _pdbx_entity_src_gen_character.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code. ; # _item.name "_pdbx_entity_src_gen_character.entity_id" _item.category_id pdbx_entity_src_gen_character _item.mandatory_code yes # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_entity_src_gen_character.entity_id" # save_ # save__pdbx_entity_src_gen_character.step_id _item_description.description ; This item is the unique identifier for the step whose product has been characterised. ; # _item.name "_pdbx_entity_src_gen_character.step_id" _item.category_id pdbx_entity_src_gen_character _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_character.robot_id _item_description.description ; This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. ; # _item.name "_pdbx_entity_src_gen_character.robot_id" _item.category_id pdbx_entity_src_gen_character _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_entity_src_gen_character.robot_id" # save_ # save__pdbx_entity_src_gen_character.date _item_description.description " The date of characterisation step." # _item.name "_pdbx_entity_src_gen_character.date" _item.category_id pdbx_entity_src_gen_character _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_entity_src_gen_character.method _item_description.description " The method used for protein characterisation." # _item.name "_pdbx_entity_src_gen_character.method" _item.category_id pdbx_entity_src_gen_character _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "Dynamic light scattering" "Mass spectrometry" # save_ # save__pdbx_entity_src_gen_character.result _item_description.description " The result from this method of protein characterisation." # _item.name "_pdbx_entity_src_gen_character.result" _item.category_id pdbx_entity_src_gen_character _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_src_gen_character.details _item_description.description " Any details associated with this method of protein characterisation." # _item.name "_pdbx_entity_src_gen_character.details" _item.category_id pdbx_entity_src_gen_character _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_construct _category.description ; Data items in the PDBX_CONSTRUCT category specify a sequence of nucleic acids or amino acids. It is a catch-all that may be used to provide details of sequences known to be relevant to the project as well as primers, plasmids, proteins and such like that are either used or produced during the protein production process. Molecules described here are not necessarily complete, so for instance it would be possible to include either a complete plasmid or just its insert. This category may be considered as an abbreviated form of _entity where the molecules described are not required to appear in the final co-ordinates. Note that the details provided here all pertain to a single entry as defined at deposition. It is anticipated that _pdbx_construct.id would also be composed of a sequence that is unique within a given site prefixed by a code that identifies that site and would, therefore, be GLOBALLY unique. Thus this category could also be used locally to store details about the different constructs used during protein production without reference to the entry_id (which only becomes a meaningful concept during deposition). ; _category.id pdbx_construct _category.mandatory_code no # _category_key.name "_pdbx_construct.id" # loop_ _category_group.id inclusive_group entity_group protein_production_group pdbx_group # _category_examples.detail ; Example 1 - hypothetical example ; _category_examples.case ; _pdbx_construct.entry_id 111000111 _pdbx_construct.id 1 _pdbx_construct.type DNA _pdbx_construct.entity_id 1 _pdbx_construct.seq ; gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg # - - - - data truncated for brevity - - - - ; ; # save_ # save__pdbx_construct.entry_id _item_description.description ; The value of _pdbx_construct.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_construct.entry_id" _item.category_id pdbx_construct _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_construct.entry_id" # save_ # save__pdbx_construct.id _item_description.description ; The value of _pdbx_construct.id must uniquely identify a record in the PDBX_CONSTRUCT list and should be arranged so that it is composed of a site-speicific prefix combined with a value that is unique within a given site.Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_construct.id" _item.category_id pdbx_construct _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_construct.name _item_description.description ; _pdbx_construct.name provides a placeholder for the local name of the construct, for example the plasmid name if this category is used to list plasmids. ; # _item.name "_pdbx_construct.name" _item.category_id pdbx_construct _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_construct.organisation _item_description.description ; _pdbx_construct.organisation describes the organisation in which the _pdbx_construct.id is unique. This will normally be the lab in which the constrcut originated. It is envisaged that this item will permit a globally unique identifier to be constructed in cases where this is not possible from the _pdbx_construct.id alone. ; # _item.name "_pdbx_construct.organisation" _item.category_id pdbx_construct _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_construct.entity_id _item_description.description ; In cases where the construct IS found in the co-ordinates then this item provides a pointer to _entity.id in the ENTITY category for the corresponding molecule. ; # _item.name "_pdbx_construct.entity_id" _item.category_id pdbx_construct _item.mandatory_code no # _item_linked.parent_name "_entity.id" _item_linked.child_name "_pdbx_construct.entity_id" # save_ # save__pdbx_construct.robot_id _item_description.description ; In cases where the sequence has been determined by a robot this data item provides a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category for the robot responsible ; # _item.name "_pdbx_construct.robot_id" _item.category_id pdbx_construct _item.mandatory_code no # _item_linked.parent_name "_pdbx_robot_system.id" _item_linked.child_name "_pdbx_construct.robot_id" # save_ # save__pdbx_construct.date _item_description.description " The date that the sequence was determined." # _item.name "_pdbx_construct.date" _item.category_id pdbx_construct _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # loop_ _item_examples.case 2003-12-25 2003-12-25:09:00 # save_ # save__pdbx_construct.details _item_description.description ; Additional details about the construct that cannot be represented in the category _pdbx_construct_feature. ; # _item.name "_pdbx_construct.details" _item.category_id pdbx_construct _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_construct.class _item_description.description ; The primary function of the construct. This should be considered as a guideline only. ; # _item.name "_pdbx_construct.class" _item.category_id pdbx_construct _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value plasmid protein insert primer transcript # save_ # save__pdbx_construct.type _item_description.description ; The type of nucleic acid sequence in the construct. Note that to find all the DNA molecules it is necessary to search for DNA + cDNA and for RNA, RNA + mRNA + tRNA. ; # _item.name "_pdbx_construct.type" _item.category_id pdbx_construct _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value DNA RNA cDNA mRNA tRNA protein # save_ # save__pdbx_construct.seq _item_description.description ; sequence expressed as string of one-letter base codes or one letter amino acid codes. Unusual residues may be represented either using the appropriate one letter code wild cards or by the three letter code in parentheses. ; # _item.name "_pdbx_construct.seq" _item.category_id pdbx_construct _item.mandatory_code yes # _item_type.code text # _item_examples.case ; gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg ; # save_ # save_pdbx_construct_feature _category.description ; Data items in the PDBX_CONSTRUCT_FEATURE category may be used to specify various properties of a nucleic acid sequence used during protein production. ; _category.id pdbx_construct_feature _category.mandatory_code no # loop_ _category_key.name "_pdbx_construct_feature.construct_id" "_pdbx_construct_feature.id" # loop_ _category_group.id inclusive_group entity_group protein_production_group pdbx_group # _category_examples.detail ; Example 1 - vector pUC28 ; _category_examples.case ; loop_ _pdbx_construct_feature.id _pdbx_construct_feature.entry_id _pdbx_construct_feature.construct_id _pdbx_construct_feature.start_seq _pdbx_construct_feature.end_seq _pdbx_construct_feature.type _pdbx_construct_feature.details 1 111000111 1 . . . "pKK84-1 ClaI 5260bp 5247..5247 ptac11 TaqI-TaqI 192bp, -35 trp promoter -> pEA300 5452bp" 2 111000111 1 . . . "pKK84-1 1..5246 5246bp ClaI = AT^CGAT TaqI = T^CGA cgact..." 3 111000111 1 5247 5436 . "ptac11 190bp ...cat TaqI = T^CGA ClaI = AT^CGAT" 4 111000111 1 5437 5450 . "pKK84-1 5247..5260 14bp" 5 111000111 1 . . misc_binding "SIT unique EcoRI-ClaI-HindIII-BamHI-PvuII" 6 111000111 1 . . rep_origin "ORI E. coli pMB1 (ColE1 and pBR322)" 7 111000111 1 . . promoter "PRO E. coli trp" 8 111000111 1 . . CDS "ANT E. coli beta-lactamase gene (bla) ampicillin resistance gene (apr/amp)" ; # save_ # save__pdbx_construct_feature.id _item_description.description ; The value of _pdbx_construct_feature.id must uniquely identify a record in the PDBX_CONSTRUCT_FEATURE list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_construct_feature.id" _item.category_id pdbx_construct_feature _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_construct_feature.construct_id _item_description.description ; The value of _pdbx_construct_feature.construct_id uniquely identifies the construct with which the feature is associated. This is a pointer to _pdbx_construct.id This item may be a site dependent bar code. ; # _item.name "_pdbx_construct_feature.construct_id" _item.category_id pdbx_construct_feature _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_pdbx_construct.id" _item_linked.child_name "_pdbx_construct_feature.construct_id" # save_ # save__pdbx_construct_feature.entry_id _item_description.description ; The value of _pdbx_construct_feature.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code. ; # _item.name "_pdbx_construct_feature.entry_id" _item.category_id pdbx_construct_feature _item.mandatory_code yes # _item_linked.parent_name "_entry.id" _item_linked.child_name "_pdbx_construct_feature.entry_id" # save_ # save__pdbx_construct_feature.start_seq _item_description.description " The sequence position at which the feature begins" # _item.name "_pdbx_construct_feature.start_seq" _item.category_id pdbx_construct_feature _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__pdbx_construct_feature.end_seq _item_description.description " The sequence position at which the feature ends" # _item.name "_pdbx_construct_feature.end_seq" _item.category_id pdbx_construct_feature _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__pdbx_construct_feature.type _item_description.description " The type of the feature" # _item.name "_pdbx_construct_feature.type" _item.category_id pdbx_construct_feature _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_construct_feature.details _item_description.description " Details that describe the feature" # _item.name "_pdbx_construct_feature.details" _item.category_id pdbx_construct_feature _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_robot_system _category.description ; The details about each robotic system used to collect data for this project. ; _category.id pdbx_robot_system _category.mandatory_code no # _category_key.name "_pdbx_robot_system.id" # loop_ _category_group.id inclusive_group protein_production_group pdbx_group # save_ # save__pdbx_robot_system.id _item_description.description " Assign a numerical ID to each instrument." # _item.name "_pdbx_robot_system.id" _item.category_id pdbx_robot_system _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_robot_system.model _item_description.description " The model of the robotic system." # _item.name "_pdbx_robot_system.model" _item.category_id pdbx_robot_system _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_robot_system.type _item_description.description " The type of robotic system used for in the production pathway." # _item.name "_pdbx_robot_system.type" _item.category_id pdbx_robot_system _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_robot_system.manufacturer _item_description.description " The name of the manufacturer of the robotic system." # _item.name "_pdbx_robot_system.manufacturer" _item.category_id pdbx_robot_system _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_buffer _category.description ; Data items in the PDBX_BUFFER category record details of the sample buffer. ; _category.id pdbx_buffer _category.mandatory_code no # _category_key.name "_pdbx_buffer.id" # loop_ _category_group.id inclusive_group protein_production_group pdbx_group # save_ # save__pdbx_buffer.id _item_description.description ; The value of _pdbx_buffer.id must uniquely identify the sample buffer. ; # _item.name "_pdbx_buffer.id" _item.category_id pdbx_buffer _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_buffer.name _item_description.description " The name of each buffer." # _item.name "_pdbx_buffer.name" _item.category_id pdbx_buffer _item.mandatory_code no # _item_type.code line # _item_examples.case "Acetic acid" # save_ # save__pdbx_buffer.details _item_description.description " Any additional details to do with buffer." # _item.name "_pdbx_buffer.details" _item.category_id pdbx_buffer _item.mandatory_code no # _item_type.code text # _item_examples.case aerated # save_ # save_pdbx_buffer_components _category.description " Constituents of buffer in sample" _category.id pdbx_buffer_components _category.mandatory_code no # loop_ _category_key.name "_pdbx_buffer_components.buffer_id" "_pdbx_buffer_components.id" # loop_ _category_group.id inclusive_group protein_production_group pdbx_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ;loop_ _pdbx_buffer_components.buffer_id _pdbx_buffer_components.id _pdbx_buffer_components.name _pdbx_buffer_components.volume _pdbx_buffer_components.conc _pdbx_buffer_components.details 1 1 'NaCl' '0.200 ' '4 ' . 1 2 'Acetic Acid' '0.047 ' '100' . 1 3 'water' '0.700 ' 'neat' . ; # save_ # save__pdbx_buffer_components.id _item_description.description ; The value of _pdbx_buffer_components.id must uniquely identify a component of the buffer. ; # _item.name "_pdbx_buffer_components.id" _item.category_id pdbx_buffer_components _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_buffer_components.buffer_id _item_description.description " This data item is a pointer to _pdbx_buffer.id in the BUFFER category." # _item.name "_pdbx_buffer_components.buffer_id" _item.category_id pdbx_buffer_components _item.mandatory_code yes # _item_linked.parent_name "_pdbx_buffer.id" _item_linked.child_name "_pdbx_buffer_components.buffer_id" # save_ # save__pdbx_buffer_components.name _item_description.description " The name of each buffer component." # _item.name "_pdbx_buffer_components.name" _item.category_id pdbx_buffer_components _item.mandatory_code no # _item_type.code line # _item_examples.case "Acetic acid" # save_ # save__pdbx_buffer_components.volume _item_description.description " The volume of buffer component." # _item.name "_pdbx_buffer_components.volume" _item.category_id pdbx_buffer_components _item.mandatory_code no # _item_type.code code # _item_examples.case 0.200 # save_ # save__pdbx_buffer_components.conc _item_description.description " The millimolar concentration of buffer component." # _item.name "_pdbx_buffer_components.conc" _item.category_id pdbx_buffer_components _item.mandatory_code no # _item_type.code code # _item_examples.case 200 # save_ # save__pdbx_buffer_components.details _item_description.description " Any additional details to do with buffer composition." # _item.name "_pdbx_buffer_components.details" _item.category_id pdbx_buffer_components _item.mandatory_code no # _item_type.code text # _item_examples.case "pH adjusted with NaOH" # save_ # save__pdbx_buffer_components.conc_units _item_description.description " The concentration units of the component." # _item.name "_pdbx_buffer_components.conc_units" _item.category_id pdbx_buffer_components _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case "mg/mL for mg per milliliter" "mM for millimolar" "% for percent by volume" # loop_ _item_enumeration.value _item_enumeration.detail % "percent by volume" mM millimolar mg/mL "mg per milliliter" M molar g/L "grams per liter" # save_ # save__pdbx_buffer_components.isotopic_labeling _item_description.description ; The isotopic composition of each component, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labled biomolecule is designated by NA: U-13C; NA-K,H ; # _item.name "_pdbx_buffer_components.isotopic_labeling" _item.category_id pdbx_buffer_components _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case U-15N U-13C U-15N,13C U-2H other # save_ # save_pdbx_domain _category.description ; Data items in the PDBX_DOMAIN category record information about domain definitions. A domain need not correspond to a completely polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain. ; _category.id pdbx_domain _category.mandatory_code no # _category_key.name "_pdbx_domain.id" # loop_ _category_group.id inclusive_group pdbx_group pdbx_erf_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_domain.id _pdbx_domain.details d1 'Chains A, B' d2 'Asym_id D Residues 1-134' ; # save_ # save__pdbx_domain.details _item_description.description ; A description of special aspects of the structural elements that comprise a domain. ; # _item.name "_pdbx_domain.details" _item.category_id pdbx_domain _item.mandatory_code no # _item_type.code text # _item_examples.case " The loop between residues 18 and 23." # save_ # save__pdbx_domain.id _item_description.description ; The value of _pdbx_domain.id must uniquely identify a record in the PDBX_DOMAIN list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_domain.id" _item.category_id pdbx_domain _item.mandatory_code yes # _item_type.code code # save_ # save_pdbx_domain_range _category.description ; Data items in the PDBX_DOMAIN_RANGE category identify the beginning and ending points of polypeptide chain segments that form all or part of a domain. ; _category.id pdbx_domain_range _category.mandatory_code no # loop_ _category_key.name "_pdbx_domain_range.domain_id" "_pdbx_domain_range.beg_label_alt_id" "_pdbx_domain_range.beg_label_asym_id" "_pdbx_domain_range.beg_label_comp_id" "_pdbx_domain_range.beg_label_seq_id" "_pdbx_domain_range.end_label_alt_id" "_pdbx_domain_range.end_label_asym_id" "_pdbx_domain_range.end_label_comp_id" "_pdbx_domain_range.end_label_seq_id" # loop_ _category_group.id inclusive_group pdbx_group pdbx_erf_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_domain_range.domain_id _pdbx_domain_range.beg_label_alt_id _pdbx_domain_range.beg_label_asym_id _pdbx_domain_range.beg_label_comp_id _pdbx_domain_range.beg_label_seq_id _pdbx_domain_range.end_label_alt_id _pdbx_domain_range.end_label_asym_id _pdbx_domain_range.end_label_comp_id _pdbx_domain_range.end_label_seq_id d1 A A PRO 1 A A GLY 29 d1 A B PRO 31 A B GLY 59 d1 A C PRO 61 A B GLY 89 d2 A D PRO 91 A D GLY 119 d2 A E PRO 121 A E GLY 149 d2 A F PRO 151 A F GLY 179 ; # save_ # save__pdbx_domain_range.beg_label_alt_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_pdbx_domain_range.beg_label_alt_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.beg_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_domain_range.beg_label_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.beg_label_asym_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.beg_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_domain_range.beg_label_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.beg_label_comp_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_domain_range.beg_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_domain_range.beg_label_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.beg_label_seq_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_domain_range.beg_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_domain_range.beg_auth_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.beg_auth_asym_id" _item.category_id pdbx_domain_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.beg_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_domain_range.beg_auth_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.beg_auth_comp_id" _item.category_id pdbx_domain_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.beg_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_domain_range.beg_auth_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.beg_auth_seq_id" _item.category_id pdbx_domain_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.beg_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_domain_range.domain_id _item_description.description ; This data item is a pointer to _pdbx_domain.id in the PDBX_DOMAIN category. ; # _item.name "_pdbx_domain_range.domain_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_linked.child_name "_pdbx_domain_range.domain_id" _item_linked.parent_name "_pdbx_domain.id" # save_ # save__pdbx_domain_range.end_label_alt_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_pdbx_domain_range.end_label_alt_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.end_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_domain_range.end_label_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.end_label_asym_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.end_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_domain_range.end_label_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.end_label_comp_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_domain_range.end_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_domain_range.end_label_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.end_label_seq_id" _item.category_id pdbx_domain_range _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_domain_range.end_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_domain_range.end_auth_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.end_auth_asym_id" _item.category_id pdbx_domain_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.end_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_domain_range.end_auth_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.end_auth_comp_id" _item.category_id pdbx_domain_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.end_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_domain_range.end_auth_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_domain_range.end_auth_seq_id" _item.category_id pdbx_domain_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_domain_range.end_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save_pdbx_sequence_range _category.description ; Data items in the PDBX_SEQUENCE_RANGE category identify the beginning and ending points of polypeptide sequence segments. ; _category.id pdbx_sequence_range _category.mandatory_code no # loop_ _category_key.name "_pdbx_sequence_range.seq_range_id" "_pdbx_sequence_range.beg_label_alt_id" "_pdbx_sequence_range.beg_label_asym_id" "_pdbx_sequence_range.beg_label_comp_id" "_pdbx_sequence_range.beg_label_seq_id" "_pdbx_sequence_range.end_label_alt_id" "_pdbx_sequence_range.end_label_asym_id" "_pdbx_sequence_range.end_label_comp_id" "_pdbx_sequence_range.end_label_seq_id" # loop_ _category_group.id inclusive_group pdbx_group pdbx_erf_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_sequence_range.seq_range_id _pdbx_sequence_range.beg_label_alt_id _pdbx_sequence_range.beg_label_asym_id _pdbx_sequence_range.beg_label_comp_id _pdbx_sequence_range.beg_label_seq_id _pdbx_sequence_range.end_label_alt_id _pdbx_sequence_range.end_label_asym_id _pdbx_sequence_range.end_label_comp_id _pdbx_sequence_range.end_label_seq_id s1 A A PRO 1 A A GLY 29 s2 A D PRO 91 A D GLY 119 ; # save_ # save__pdbx_sequence_range.beg_label_alt_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_pdbx_sequence_range.beg_label_alt_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.beg_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_sequence_range.beg_label_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.beg_label_asym_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.beg_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_sequence_range.beg_label_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.beg_label_comp_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_sequence_range.beg_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_sequence_range.beg_label_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.beg_label_seq_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_sequence_range.beg_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_sequence_range.beg_auth_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.beg_auth_asym_id" _item.category_id pdbx_sequence_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.beg_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_sequence_range.beg_auth_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.beg_auth_comp_id" _item.category_id pdbx_sequence_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.beg_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_sequence_range.beg_auth_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.beg_auth_seq_id" _item.category_id pdbx_sequence_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.beg_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_sequence_range.seq_range_id _item_description.description " This data item is an identifier for a sequence range." # _item.name "_pdbx_sequence_range.seq_range_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_sequence_range.end_label_alt_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_pdbx_sequence_range.end_label_alt_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.end_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_sequence_range.end_label_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.end_label_asym_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.end_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_sequence_range.end_label_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.end_label_comp_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_sequence_range.end_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_sequence_range.end_label_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.end_label_seq_id" _item.category_id pdbx_sequence_range _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_sequence_range.end_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_sequence_range.end_auth_asym_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.end_auth_asym_id" _item.category_id pdbx_sequence_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.end_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_sequence_range.end_auth_comp_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.end_auth_comp_id" _item.category_id pdbx_sequence_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.end_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_sequence_range.end_auth_seq_id _item_description.description ; A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_range.end_auth_seq_id" _item.category_id pdbx_sequence_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sequence_range.end_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save_pdbx_feature_entry _category.description ; Data items in the PDBX_FEATURE_ENTRY category records information about properties pertaining to this structure entry. ; _category.id pdbx_feature_entry _category.mandatory_code no # _category_key.name "_pdbx_feature_entry.id" # loop_ _category_group.id inclusive_group pdbx_group pdbx_erf_group # _category_examples.detail ; Example 1 - Gene Ontology data by entry ; _category_examples.case ; loop_ _pdbx_feature_entry.id _pdbx_feature_entry.feature_name _pdbx_feature_entry.feature _pdbx_feature_entry.feature_type _pdbx_feature_entry.feature_assigned_by _pdbx_feature_entry.feature_citation_id 1 'molecular function' 'DNA binding activity' value GO GO 2 'biological process' 'regulation of transcription, DNA-dependent' value GO GO ; # save_ # save__pdbx_feature_entry.id _item_description.description ; The value of _pdbx_feature_entry.id uniquely identifies a feature in the PDBX_FEATURE_ENTRY category. ; # _item.name "_pdbx_feature_entry.id" _item.category_id pdbx_feature_entry _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_feature_entry.feature_name _item_description.description ; _pdbx_feature_entry.feature_name identifies a feature by name. ; # _item.name "_pdbx_feature_entry.feature_name" _item.category_id pdbx_feature_entry _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_entry.feature_type _item_description.description ; _pdbx_feature_entry.feature_type identifies the type of feature. ; # _item.name "_pdbx_feature_entry.feature_type" _item.category_id pdbx_feature_entry _item.mandatory_code yes # _item_type.code text # loop_ _item_enumeration.value value uri # save_ # save__pdbx_feature_entry.feature _item_description.description " The value of _pdbx_feature_entry.feature_name." # _item.name "_pdbx_feature_entry.feature" _item.category_id pdbx_feature_entry _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_entry.feature_identifier _item_description.description ; _pdbx_feature_entry.feature_identifier is an additional identifier used to identify or accession this feature. ; # _item.name "_pdbx_feature_entry.feature_identifier" _item.category_id pdbx_feature_entry _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_feature_entry.feature_assigned_by _item_description.description ; _pdbx_feature_entry.feature_assigned_by identifies the individual, organization or program that assigned the feature. ; # _item.name "_pdbx_feature_entry.feature_assigned_by" _item.category_id pdbx_feature_entry _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_entry.feature_citation_id _item_description.description ; _pdbx_feature_entry.feature_citation_id is a reference to a citation in the CITATION category ; # _item.name "_pdbx_feature_entry.feature_citation_id" _item.category_id pdbx_feature_entry _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_feature_entry.feature_citation_id" _item_linked.parent_name "_citation.id" # save_ # save__pdbx_feature_entry.feature_software_id _item_description.description ; _pdbx_feature_entry.feature_software_id is a reference to an application described in the SOFTWARE category. ; # _item.name "_pdbx_feature_entry.feature_software_id" _item.category_id pdbx_feature_entry _item.mandatory_code no # _item_type.code text # _item_linked.child_name "_pdbx_feature_entry.feature_software_id" _item_linked.parent_name "_software.name" # save_ # save_pdbx_feature_domain _category.description ; Data items in the PDBX_FEATURE_DOMAIN category records information about properties pertaining to this structure domain. ; _category.id pdbx_feature_domain _category.mandatory_code no # _category_key.name "_pdbx_feature_domain.id" # loop_ _category_group.id inclusive_group pdbx_group pdbx_erf_group # _category_examples.detail ; Example 1 - SCOP data for PDB Entry 1KIP domain d1kipa_ ; _category_examples.case ; loop_ _pdbx_feature_domain.id _pdbx_feature_domain.domain_id _pdbx_feature_domain.feature_name _pdbx_feature_domain.feature _pdbx_feature_domain.feature_type _pdbx_feature_domain.feature_assigned_by _pdbx_feature_domain.feature_citation_id 1 'd1kipa_' class 'All beta proteins' value SCOP scop 2 'd1kipa_' fold 'Immunoglobulin-like beta-sandwich' value SCOP scop 3 'd1kipa_' superfamily 'Immunoglobulin' value SCOP scop 4 'd1kipa_' family 'V set domains (antibody variable domain-like)' value SCOP scop 5 'd1kipa_' domain 'Immunoglobulin light chain kappa variable domain' value SCOP scop 6 'd1kipa_' species 'Mouse (Mus musculus), cluster 4' value SCOP scop ; # save_ # save__pdbx_feature_domain.id _item_description.description ; The value of _pdbx_feature_domain.id uniquely identifies a feature in the PDBX_FEATURE_DOMAIN category. ; # _item.name "_pdbx_feature_domain.id" _item.category_id pdbx_feature_domain _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_feature_domain.domain_id _item_description.description ; The value of _pdbx_feature_domain.id references a domain definition in category PDBX_DOMAIN. ; # _item.name "_pdbx_feature_domain.domain_id" _item.category_id pdbx_feature_domain _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_feature_domain.domain_id" _item_linked.parent_name "_pdbx_domain.id" # save_ # save__pdbx_feature_domain.feature_name _item_description.description ; _pdbx_feature_domain.feature_name identifies a feature by name. ; # _item.name "_pdbx_feature_domain.feature_name" _item.category_id pdbx_feature_domain _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_domain.feature_type _item_description.description ; _pdbx_feature_domain.feature_type identifies the type of feature. ; # _item.name "_pdbx_feature_domain.feature_type" _item.category_id pdbx_feature_domain _item.mandatory_code yes # _item_type.code text # loop_ _item_enumeration.value value uri # save_ # save__pdbx_feature_domain.feature _item_description.description " The value of _pdbx_feature_domain.feature_name." # _item.name "_pdbx_feature_domain.feature" _item.category_id pdbx_feature_domain _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_domain.feature_identifier _item_description.description ; _pdbx_feature_domain.feature_identifier is an additional identifier used to identify or accession this feature. ; # _item.name "_pdbx_feature_domain.feature_identifier" _item.category_id pdbx_feature_domain _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_feature_domain.feature_assigned_by _item_description.description ; _pdbx_feature_domain.feature_assigned_by identifies the individual, organization or program that assigned the feature. ; # _item.name "_pdbx_feature_domain.feature_assigned_by" _item.category_id pdbx_feature_domain _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_domain.feature_citation_id _item_description.description ; _pdbx_feature_domain.feature_citation_id is a reference to a citation in the CITATION category. ; # _item.name "_pdbx_feature_domain.feature_citation_id" _item.category_id pdbx_feature_domain _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_feature_domain.feature_citation_id" _item_linked.parent_name "_citation.id" # save_ # save__pdbx_feature_domain.feature_software_id _item_description.description ; _pdbx_feature_domain.feature_software_id is a reference to an application described in the SOFTWARE category. ; # _item.name "_pdbx_feature_domain.feature_software_id" _item.category_id pdbx_feature_domain _item.mandatory_code no # _item_type.code text # _item_linked.child_name "_pdbx_feature_domain.feature_software_id" _item_linked.parent_name "_software.name" # save_ # save_pdbx_feature_sequence_range _category.description ; Data items in the PDBX_FEATURE_SEQUENCE_RANGE category records information about properties pertaining to this structure sequence_range. ; _category.id pdbx_feature_sequence_range _category.mandatory_code no # _category_key.name "_pdbx_feature_sequence_range.id" # loop_ _category_group.id inclusive_group pdbx_group pdbx_erf_group # _category_examples.detail ; Example 1 - Secondary structure computed by program DSSP. ; _category_examples.case ; loop_ _pdbx_feature_sequence_range.id _pdbx_feature_sequence_range.seq_range_id _pdbx_feature_sequence_range.feature_name _pdbx_feature_sequence_range.feature _pdbx_feature_sequence_range.feature_type _pdbx_feature_sequence_range.feature_assigned_by _pdbx_feature_sequence_range.feature_software_id 1 H1 'secondary structure' '4-helix (alpha-helix)' value DSSP DSSP 2 T1 'secondary structure' 'hydrogen-bonded turn in beta-ladder' value DSSP DSSP ; # save_ # save__pdbx_feature_sequence_range.id _item_description.description ; The value of _pdbx_feature_sequence_range.id uniquely identifies a feature in the PDBX_FEATURE_SEQUENCE_RANGE category ; # _item.name "_pdbx_feature_sequence_range.id" _item.category_id pdbx_feature_sequence_range _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_feature_sequence_range.seq_range_id _item_description.description ; The value of _pdbx_feature_sequence_range.seq_range_id references a sequence_range definition in category PDBX_SEQUENCE_RANGE. ; # _item.name "_pdbx_feature_sequence_range.seq_range_id" _item.category_id pdbx_feature_sequence_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_feature_sequence_range.seq_range_id" _item_linked.parent_name "_pdbx_sequence_range.seq_range_id" # save_ # save__pdbx_feature_sequence_range.feature_name _item_description.description ; _pdbx_feature_sequence_range.feature_name identifies a feature by name. ; # _item.name "_pdbx_feature_sequence_range.feature_name" _item.category_id pdbx_feature_sequence_range _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_sequence_range.feature_type _item_description.description ; _pdbx_feature_sequence_range.feature_type identifies the type of feature. ; # _item.name "_pdbx_feature_sequence_range.feature_type" _item.category_id pdbx_feature_sequence_range _item.mandatory_code yes # _item_type.code text # loop_ _item_enumeration.value value uri # save_ # save__pdbx_feature_sequence_range.feature _item_description.description " The value of _pdbx_feature_sequence_range.feature_name." # _item.name "_pdbx_feature_sequence_range.feature" _item.category_id pdbx_feature_sequence_range _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_sequence_range.feature_identifier _item_description.description ; _pdbx_feature_sequence_range.feature_identifier is an additional identifier used to identify or accession this feature. ; # _item.name "_pdbx_feature_sequence_range.feature_identifier" _item.category_id pdbx_feature_sequence_range _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_feature_sequence_range.feature_assigned_by _item_description.description ; _pdbx_feature_sequence_range.feature_assigned_by identifies the individual, organization or program that assigned the feature. ; # _item.name "_pdbx_feature_sequence_range.feature_assigned_by" _item.category_id pdbx_feature_sequence_range _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_sequence_range.feature_citation_id _item_description.description ; _pdbx_feature_sequence_range.feature_citation_id is a reference to a citation in the CITATION category ; # _item.name "_pdbx_feature_sequence_range.feature_citation_id" _item.category_id pdbx_feature_sequence_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_feature_sequence_range.feature_citation_id" _item_linked.parent_name "_citation.id" # save_ # save__pdbx_feature_sequence_range.feature_software_id _item_description.description ; _pdbx_feature_sequence_range.feature_software_id is a reference to an application descripted in the SOFTWARE category. ; # _item.name "_pdbx_feature_sequence_range.feature_software_id" _item.category_id pdbx_feature_sequence_range _item.mandatory_code no # _item_type.code text # _item_linked.child_name "_pdbx_feature_sequence_range.feature_software_id" _item_linked.parent_name "_software.name" # save_ # save_pdbx_feature_assembly _category.description ; Data items in the PDBX_FEATURE_ASSEMBLY category records information about properties pertaining to this structural assembly. ; _category.id pdbx_feature_assembly _category.mandatory_code no # _category_key.name "_pdbx_feature_assembly.id" # loop_ _category_group.id inclusive_group pdbx_group pdbx_erf_group # _category_examples.detail ; Example 1 - Biological process for functional assembly ; _category_examples.case ; loop_ _pdbx_feature_assembly.id _pdbx_feature_assembly.assembly_id _pdbx_feature_assembly.feature_name _pdbx_feature_assembly.feature _pdbx_feature_assembly.feature_type _pdbx_feature_assembly.feature_assigned_by _pdbx_feature_assembly.feature_citation_id 1 b1 'biological process' 'nitrogen metabolism' value GO GO ; # save_ # save__pdbx_feature_assembly.id _item_description.description ; The value of _pdbx_feature_assembly.id uniquely identifies a feature in the PDBX_FEATURE_ASSEMBLY category. ; # _item.name "_pdbx_feature_assembly.id" _item.category_id pdbx_feature_assembly _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_feature_assembly.assembly_id _item_description.description ; The value of _pdbx_feature_assembly.assembly_id references an assembly definition in category STRUCT_BIOL ; # _item.name "_pdbx_feature_assembly.assembly_id" _item.category_id pdbx_feature_assembly _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_feature_assembly.assembly_id" _item_linked.parent_name "_struct_biol.id" # save_ # save__pdbx_feature_assembly.feature_name _item_description.description ; _pdbx_feature_assembly.feature_name identifies a feature by name. ; # _item.name "_pdbx_feature_assembly.feature_name" _item.category_id pdbx_feature_assembly _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_assembly.feature_type _item_description.description ; _pdbx_feature_assembly.feature_type identifies the type of feature. ; # _item.name "_pdbx_feature_assembly.feature_type" _item.category_id pdbx_feature_assembly _item.mandatory_code yes # _item_type.code text # loop_ _item_enumeration.value value uri # save_ # save__pdbx_feature_assembly.feature _item_description.description " The value of _pdbx_feature_assembly.feature_name." # _item.name "_pdbx_feature_assembly.feature" _item.category_id pdbx_feature_assembly _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_assembly.feature_identifier _item_description.description ; _pdbx_feature_assembly_range.feature_identifier is an additional identifier used to identify or accession this feature. ; # _item.name "_pdbx_feature_assembly.feature_identifier" _item.category_id pdbx_feature_assembly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_feature_assembly.feature_assigned_by _item_description.description ; _pdbx_feature_assembly.feature_assigned_by identifies the individual, organization or program that assigned the feature. ; # _item.name "_pdbx_feature_assembly.feature_assigned_by" _item.category_id pdbx_feature_assembly _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_assembly.feature_citation_id _item_description.description ; _pdbx_feature_assembly.feature_citation_id is a reference to a citation in the CITATION category ; # _item.name "_pdbx_feature_assembly.feature_citation_id" _item.category_id pdbx_feature_assembly _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_feature_assembly.feature_citation_id" _item_linked.parent_name "_citation.id" # save_ # save__pdbx_feature_assembly.feature_software_id _item_description.description ; _pdbx_feature_assembly.feature_software_id is a reference to an application described in the SOFTWARE category. ; # _item.name "_pdbx_feature_assembly.feature_software_id" _item.category_id pdbx_feature_assembly _item.mandatory_code no # _item_type.code text # _item_linked.child_name "_pdbx_feature_assembly.feature_software_id" _item_linked.parent_name "_software.name" # save_ # save_pdbx_feature_monomer _category.description ; Data items in the PDBX_FEATURE_MONOMER category records information about properties pertaining to particular monomers in this structure. ; _category.id pdbx_feature_monomer _category.mandatory_code no # _category_key.name "_pdbx_feature_monomer.id" # loop_ _category_group.id inclusive_group pdbx_group pdbx_erf_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_feature_monomer.id _pdbx_feature_monomer.label_alt_id _pdbx_feature_monomer.label_asym_id _pdbx_feature_monomer.label_comp_id _pdbx_feature_monomer.label_seq_id _pdbx_feature_monomer.feature_name _pdbx_feature_monomer.feature _pdbx_feature_monomer.feature_type _pdbx_feature_monomer.feature_assigned_by _pdbx_feature_monomer.feature_citation_id 1 . A ASP 1 'SASA' 129.4 value POPS pops 1 . A ILE 2 'SASA' 35.5 value POPS pops 1 . A VAL 3 'SASA' 87.2 value POPS pops ; # save_ # save__pdbx_feature_monomer.id _item_description.description ; The value of _pdbx_feature_monomer.id uniquely identifies a feature in the PDBX_FEATURE_MONOMER category. ; # _item.name "_pdbx_feature_monomer.id" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_feature_monomer.feature_name _item_description.description ; _pdbx_feature_monomer.feature_name identifies a feature by name. ; # _item.name "_pdbx_feature_monomer.feature_name" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_monomer.feature_type _item_description.description ; _pdbx_feature_monomer.feature_type identifies the type of feature. ; # _item.name "_pdbx_feature_monomer.feature_type" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code text # loop_ _item_enumeration.value value uri # save_ # save__pdbx_feature_monomer.feature _item_description.description " The value of _pdbx_feature_monomer.feature_name." # _item.name "_pdbx_feature_monomer.feature" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_monomer.feature_identifier _item_description.description ; _pdbx_feature_monomer.feature_identifier is an additional identifier used to identify or accession this feature. ; # _item.name "_pdbx_feature_monomer.feature_identifier" _item.category_id pdbx_feature_monomer _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_feature_monomer.feature_assigned_by _item_description.description ; _pdbx_feature_monomer.feature_assigned_by identifies the individual, organization or program that assigned the feature. ; # _item.name "_pdbx_feature_monomer.feature_assigned_by" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_feature_monomer.feature_citation_id _item_description.description ; _pdbx_feature_monomer.feature_citation_id is a reference to a citation in the CITATION category. ; # _item.name "_pdbx_feature_monomer.feature_citation_id" _item.category_id pdbx_feature_monomer _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_feature_monomer.feature_citation_id" _item_linked.parent_name "_citation.id" # save_ # save__pdbx_feature_monomer.feature_software_id _item_description.description ; _pdbx_feature_monomer.feature_software_id is a reference to an application described in the SOFTWARE category. ; # _item.name "_pdbx_feature_monomer.feature_software_id" _item.category_id pdbx_feature_monomer _item.mandatory_code no # _item_type.code text # _item_linked.child_name "_pdbx_feature_monomer.feature_software_id" _item_linked.parent_name "_software.name" # save_ # save__pdbx_feature_monomer.label_alt_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_pdbx_feature_monomer.label_alt_id" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_feature_monomer.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_feature_monomer.label_asym_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_feature_monomer.label_asym_id" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_feature_monomer.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_feature_monomer.label_comp_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_feature_monomer.label_comp_id" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_feature_monomer.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_feature_monomer.label_seq_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_feature_monomer.label_seq_id" _item.category_id pdbx_feature_monomer _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_feature_monomer.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_feature_monomer.auth_asym_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_feature_monomer.auth_asym_id" _item.category_id pdbx_feature_monomer _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_feature_monomer.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_feature_monomer.auth_comp_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_feature_monomer.auth_comp_id" _item.category_id pdbx_feature_monomer _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_feature_monomer.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_feature_monomer.auth_seq_id _item_description.description ; A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_feature_monomer.auth_seq_id" _item.category_id pdbx_feature_monomer _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_feature_monomer.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__diffrn_radiation.pdbx_analyzer _item_description.description ; Indicates the method used to obtain monochromatic radiation. _diffrn_radiation.monochromator describes the primary beam monochromator (pre-specimen monochromation). _diffrn_radiation.pdbx_analyzer specifies the post-diffraction analyser (post-specimen) monochromation. Note that monochromators may have either 'parallel' or 'antiparallel' orientation. It is assumed that the geometry is parallel unless specified otherwise. In a parallel geometry, the position of the monochromator allows the incident beam and the final post-specimen and post-monochromator beam to be as close to parallel as possible. In a parallel geometry, the diffracting planes in the specimen and monochromator will be parallel when 2*theta(monochromator) is equal to 2*theta (specimen). For further discussion see R. Jenkins and R. Snyder, Introduction to X-ray Powder Diffraction, Wiley (1996), pp. 164-5. ; # _item.name "_diffrn_radiation.pdbx_analyzer" _item.category_id diffrn_radiation _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case GE(111) "Zr filter" "Ge 220" none "equatorial mounted graphite (0001)" "Si (111), antiparallel" # _item_aliases.dictionary cif_pd.dic _item_aliases.version 1.0 _item_aliases.alias_name "_pd_instr_monochr_post_spec" # save_ # save_pdbx_exptl_pd _category.description ; Data items in the pdbx_exptl_pd record information about powder sample preparations. ; _category.id pdbx_exptl_pd _category.mandatory_code no # _category_key.name "_pdbx_exptl_pd.entry_id" # loop_ _category_group.id inclusive_group pdbx_group # save_ # save__pdbx_exptl_pd.entry_id _item_description.description ; The value of _pdbx_exptl_pd.entry_id uniquely identifies a record in the PDBX_EXPTL_PD category. ; # _item.name "_pdbx_exptl_pd.entry_id" _item.category_id pdbx_exptl_pd _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_exptl_pd.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__pdbx_exptl_pd.spec_preparation_pH _item_description.description " The pH at which the powder sample was prepared." # _item.name "_pdbx_exptl_pd.spec_preparation_pH" _item.category_id pdbx_exptl_pd _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__pdbx_exptl_pd.spec_preparation_pH_range _item_description.description ; The range of pH values at which the sample was prepared. Used when a point estimate of pH is not appropriate. ; # _item.name "_pdbx_exptl_pd.spec_preparation_pH_range" _item.category_id pdbx_exptl_pd _item.mandatory_code no # _item_type.code line # _item_examples.case "5.6 - 6.4" # save_ # save__pdbx_exptl_pd.spec_preparation _item_description.description ; A description of preparation steps for producing the diffraction specimen from the sample. Include any procedures related to grinding, sieving, spray drying, etc. ; # _item.name "_pdbx_exptl_pd.spec_preparation" _item.category_id pdbx_exptl_pd _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "POLYCRYSTAL SLURRY" "wet grinding in acetone" "sieved through a 44 micron (325 mesh/inch) sieve" "spray dried in water with 1% clay" # _item_aliases.dictionary cif_pd.dic _item_aliases.version 1.0 _item_aliases.alias_name "_pd_spec_preparation" # save_ # save__refine.pdbx_pd_number_of_powder_patterns _item_description.description " The total number of powder patterns used." # _item.name "_refine.pdbx_pd_number_of_powder_patterns" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__refine.pdbx_pd_number_of_points _item_description.description " The total number of data points in the processed diffractogram." # _item.name "_refine.pdbx_pd_number_of_points" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # _item_aliases.dictionary cif_pd.dic _item_aliases.version 1.0 _item_aliases.alias_name "_pd_proc_number_of_points" # save_ # save__refine.pdbx_pd_meas_number_of_points _item_description.description ; The total number of points in the measured diffractogram. ; # _item.name "_refine.pdbx_pd_meas_number_of_points" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # _item_aliases.dictionary cif_pd.dic _item_aliases.version 1.0 _item_aliases.alias_name "_pd_meas_number_of_points" # save_ # save__refine.pdbx_pd_proc_ls_prof_R_factor _item_description.description ; Rietveld/Profile fit R factors. Note that the R factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R factor, R~B~) is not properly a profile R factor. pdbx_pd_proc_ls_prof_R_factor, often called R~p~, is an unweighted fitness metric for the agreement between the observed and computed diffraction patterns R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) | / sum~i~ ( I~obs~(i) ) Note that in the above equations, w(i) is the weight for the ith data point I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset, sometimes referred to as y~i~(calc) or y~ci~. n is the total number of data points (see _refine.pdbx_pd_number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters. ; # _item.name "_refine.pdbx_pd_proc_ls_prof_R_factor" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_aliases.dictionary cif_pd.dic _item_aliases.version 1.0 _item_aliases.alias_name "_pd_proc_ls_prof_R_factor" # save_ # save__refine.pdbx_pd_proc_ls_prof_wR_factor _item_description.description ; Rietveld/Profile fit R factors. Note that the R factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R factor, R~B~) is not properly a profile R factor. pdbx_pd_proc_ls_prof_wR_factor often called R~wp~, is a weighted fitness metric for the agreement between the observed and computed diffraction patterns R~wp~ = SQRT { sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ ) / sum~i~ ( w(i) [I~obs~(i)]^2^ ) } Note that in the above equations, w(i) is the weight for the ith data point I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset, sometimes referred to as y~i~(calc) or y~ci~. n is the total number of data points (see _refine.pdbx_pd_number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters. ; # _item.name "_refine.pdbx_pd_proc_ls_prof_wR_factor" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_aliases.dictionary cif_pd.dic _item_aliases.version 1.0 _item_aliases.alias_name "_pd_proc_ls_prof_wR_factor" # save_ # save__refine.pdbx_pd_Marquardt_correlation_coeff _item_description.description ; The correlation coefficient between the observed and calculated structure factors for reflections included in the refinement. This correlation factor is found in the fitting using the Levenberg-Marquardt algorithm to search for the minimum value of chisquare. Almost all computer codes for Rietveld refinement employ the Gauss-Newton algorithm to find parameters which minimize the weighted sum of squares of the residuals. A description of the equations is given on http://www.water.hut.fi/~tkarvone/fr_org_s.htm ; # _item.name "_refine.pdbx_pd_Marquardt_correlation_coeff" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine.pdbx_pd_Fsqrd_R_factor _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. sum|F~obs~**2 - F~calc~**2| R = --------------------- sum|F~obs~**2| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine.pdbx_pd_Fsqrd_R_factor" _item.category_id refine _item.mandatory_code no # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # save_ # save__refine.pdbx_pd_ls_matrix_band_width _item_description.description ' The least squares refinement "band matrix" approximation to the full matrix.' # _item.name "_refine.pdbx_pd_ls_matrix_band_width" _item.category_id refine _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save_pdbx_reflns_twin _category.description " Details decribing crystallographic twinning." _category.id pdbx_reflns_twin _category.mandatory_code no # loop_ _category_key.name "_pdbx_reflns_twin.crystal_id" "_pdbx_reflns_twin.diffrn_id" "_pdbx_reflns_twin.operator" # loop_ _category_group.id inclusive_group refln_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_reflns_twin.diffrn_id _pdbx_reflns_twin.crystal_id _pdbx_reflns_twin.type _pdbx_reflns_twin.operator _pdbx_reflns_twin.fraction _pdbx_reflns_twin.mean_I2_over_mean_I_square _pdbx_reflns_twin.mean_F_square_over_mean_F2 1 1 merohedral 'h,-h-k,-l' .43 1.3 .84 ; # save_ # save__pdbx_reflns_twin.diffrn_id _item_description.description ; The diffraction data set identifier. A reference to _diffrn.id in category DIFFRN. ; # _item.name "_pdbx_reflns_twin.diffrn_id" _item.category_id pdbx_reflns_twin _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reflns_twin.crystal_id _item_description.description ; The crystal identifier. A reference to _exptl_crystal.id in category EXPTL_CRYSTAL. ; # _item.name "_pdbx_reflns_twin.crystal_id" _item.category_id pdbx_reflns_twin _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reflns_twin.domain_id _item_description.description " An identifier for the twin domain." # _item.name "_pdbx_reflns_twin.domain_id" _item.category_id pdbx_reflns_twin _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_reflns_twin.type _item_description.description ; There are two types of twinning: merohedral or hemihedral non-merohedral or epitaxial For merohedral twinning the diffraction patterns from the different domains are completely superimposable. Hemihedral twinning is a special case of merohedral twinning. It only involves two distinct domains. Pseudo-merohedral twinning is a subclass merohedral twinning in which lattice is coincidentally superimposable. In the case of non-merohedral or epitaxial twinning the reciprocal lattices do not superimpose exactly. In this case the diffraction pattern consists of two (or more) interpenetrating lattices, which can in principle be separated. ; # _item.name "_pdbx_reflns_twin.type" _item.category_id pdbx_reflns_twin _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value merohedral hemihedral non-merohedral pseudo-merohedral epitaxial tetartohedral # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_reflns_twin.type" epitaxial . "_pdbx_reflns_twin.type" hemihedral . "_pdbx_reflns_twin.type" merohedral . "_pdbx_reflns_twin.type" non-merohedral . "_pdbx_reflns_twin.type" pseudo-merohedral . "_pdbx_reflns_twin.type" tetartohedral . # save_ # save__pdbx_reflns_twin.operator _item_description.description ; The possible merohedral or hemihedral twinning operators for different point groups are: True point group Twin operation hkl related to 3 2 along a,b h,-h-k,-l 2 along a*,b* h+k,-k,-l 2 along c -h,-k,l 4 2 along a,b,a*,b* h,-k,-l 6 2 along a,b,a*,b* h,-h-k,-l 321 2 along a*,b*,c -h,-k,l 312 2 along a,b,c -h,-k,l 23 4 along a,b,c k,-h,l References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html ; # _item.name "_pdbx_reflns_twin.operator" _item.category_id pdbx_reflns_twin _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case h,-h-k,-l h+k,-k,-l -h,-k,l h,-k,-l h,-h-k,-l -h,-k,l k,-h,l # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_reflns_twin.operator" -h,-k,l . "_pdbx_reflns_twin.operator" h+k,-k,-l . "_pdbx_reflns_twin.operator" h,-h-k,-l . "_pdbx_reflns_twin.operator" h,-k,-l . "_pdbx_reflns_twin.operator" k,-h,l . # save_ # save__pdbx_reflns_twin.fraction _item_description.description ; The twin fraction or twin factor represents a quantitative parameter for the crystal twinning. The value 0 represents no twinning, < 0.5 partial twinning, = 0.5 for perfect twinning. ; # _item.name "_pdbx_reflns_twin.fraction" _item.category_id pdbx_reflns_twin _item.mandatory_code yes # _item_type.code float # save_ # save__pdbx_reflns_twin.mean_I2_over_mean_I_square _item_description.description ; The ideal statistics for twinned crystals. The values calculated with the acentric data are given below. Statistic Untwinned data Perfect twinned data /^2 2.0 1.5 ^2/ 0.785 0.865 References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html ; # _item.name "_pdbx_reflns_twin.mean_I2_over_mean_I_square" _item.category_id pdbx_reflns_twin _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_reflns_twin.mean_F_square_over_mean_F2 _item_description.description ; The ideal statistics for twinned crystals. The values calculated with the acentric data are given below. Statistic Untwinned data Perfect twinned data /^2 2.0 1.5 ^2/ 0.785 0.865 References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html ; # _item.name "_pdbx_reflns_twin.mean_F_square_over_mean_F2" _item.category_id pdbx_reflns_twin _item.mandatory_code no # _item_type.code float # save_ # save__struct_conn.pdbx_dist_value _item_description.description " Distance value for this contact." # _item.name "_struct_conn.pdbx_dist_value" _item.category_id struct_conn _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__struct_conn.pdbx_value_order _item_description.description ; The chemical bond order associated with the specified atoms in this contact. ; # _item.name "_struct_conn.pdbx_value_order" _item.category_id struct_conn _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" # save_ # save_pdbx_struct_info _category.description " Special features of this structural entry." _category.id pdbx_struct_info _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_info.type" "_pdbx_struct_info.value" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_info.type _pdbx_struct_info.value 'nonpolymer_zero_occupancy_flag' Y 'polymer_zero_occupancy_flag' Y 'multiple_model_flag' Y 'multiple_model_details' 'Model 3 missing ligand ACX' 'nonpolymer_details' 'Disordered ligand geometry for C34 with missing pyridine ring' 'missing atoms in alternate conformations' Y ; # save_ # save__pdbx_struct_info.type _item_description.description " The information category/type for this item." # _item.name "_pdbx_struct_info.type" _item.category_id pdbx_struct_info _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value nonpolymer_zero_occupancy_flag polymer_zero_occupancy_flag multiple_model_flag multiple_model_details nonpolymer_details "missing atoms in alternate conformations" # save_ # save__pdbx_struct_info.value _item_description.description " The value of this information item." # _item.name "_pdbx_struct_info.value" _item.category_id pdbx_struct_info _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_struct_info.details _item_description.description " Additional details about this information item." # _item.name "_pdbx_struct_info.details" _item.category_id pdbx_struct_info _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_re_refinement _category.description ; Describes the origin of the experimental data used in this entry. ; _category.id pdbx_re_refinement _category.mandatory_code no # _category_key.name "_pdbx_re_refinement.entry_id" # loop_ _category_group.id inclusive_group entry_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_re_refinement.entry_id 1ABC _pdbx_re_refinement.citation_id 2 _pdbx_re_refinement.details 'Re-refinement of data from entry 1ABC' ; # save_ # save__pdbx_re_refinement.entry_id _item_description.description " The identifier for entry where the experimental data was obtained." # _item.name "_pdbx_re_refinement.entry_id" _item.category_id pdbx_re_refinement _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_re_refinement.citation_id _item_description.description ; A pointer to _citation.id in category CITATION describing the citation of the entry from from which the experimental data were obtained. ; # _item.name "_pdbx_re_refinement.citation_id" _item.category_id pdbx_re_refinement _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_re_refinement.details _item_description.description " Additional details about this re-refinement." # _item.name "_pdbx_re_refinement.details" _item.category_id pdbx_re_refinement _item.mandatory_code yes # _item_type.code code # save_ # save_pdbx_struct_assembly_prop _category.description " Properties and features of structural assemblies." _category.id pdbx_struct_assembly_prop _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_assembly_prop.type" "_pdbx_struct_assembly_prop.biol_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_assembly_prop.biol_id 1 _pdbx_struct_assembly_prop.type ABSA _pdbx_struct_assembly_prop.value 1456.7 _pdbx_struct_assembly_prop.details ' ' ; # save_ # save__pdbx_struct_assembly_prop.biol_id _item_description.description " The identifier for the assembly used in category PDBX_STRUCT_ASSEMBLY." # _item.name "_pdbx_struct_assembly_prop.biol_id" _item.category_id pdbx_struct_assembly_prop _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_assembly_prop.type _item_description.description " The property type for the assembly." # _item.name "_pdbx_struct_assembly_prop.type" _item.category_id pdbx_struct_assembly_prop _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "ABSA (A^2)" "SSA (A^2)" MORE # save_ # save__pdbx_struct_assembly_prop.value _item_description.description " The value of the assembly property." # _item.name "_pdbx_struct_assembly_prop.value" _item.category_id pdbx_struct_assembly_prop _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_struct_assembly_prop.details _item_description.description " Additional details about this assembly property." # _item.name "_pdbx_struct_assembly_prop.details" _item.category_id pdbx_struct_assembly_prop _item.mandatory_code no # _item_type.code text # save_ # save__struct_biol.pdbx_aggregation_state _item_description.description " A description of the structural aggregation in this assembly." # _item.name "_struct_biol.pdbx_aggregation_state" _item.category_id struct_biol _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value MONOMER DIMER TRIMER TETRAMER HEXAMER MORE # save_ # save__struct_biol.pdbx_assembly_method _item_description.description " The method or experiment used to determine this assembly." # _item.name "_struct_biol.pdbx_assembly_method" _item.category_id struct_biol _item.mandatory_code no # _item_type.code text # _item_examples.case "AUTHOR PROVIDED', 'LCMS', 'PISA', 'PQS" # save_ # save__entry.pdbx_DOI _item_description.description ; Document Object Identifier (DOI) for this entry registered with http://crossref.org. ; # _item.name "_entry.pdbx_DOI" _item.category_id entry _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entry.pdbx_DOI" # save_ # save__citation.unpublished_flag _item_description.description " Flag to indicate that this citation will not be published." # _item.name "_citation.unpublished_flag" _item.category_id citation _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id _item_description.description ; NCBI Taxonomy identifier for the gene source organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. ; # _item.name "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id" _pdbx_item_description.description "NCBI Taxonomy identifier for the gene source organism if known" # save_ # save__entity_src_gen.pdbx_host_org_ncbi_taxonomy_id _item_description.description ; NCBI Taxonomy identifier for the expression system organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. ; # _item.name "_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id" _pdbx_item.mandatory_code yes # save_ # save__entity_src_nat.pdbx_ncbi_taxonomy_id _item_description.description ; NCBI Taxonomy identifier for the source organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. ; # _item.name "_entity_src_nat.pdbx_ncbi_taxonomy_id" _item.category_id entity_src_nat _item.mandatory_code no # _pdbx_item.name "_entity_src_nat.pdbx_ncbi_taxonomy_id" _pdbx_item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_entity_src_nat.pdbx_ncbi_taxonomy_id" _pdbx_item_description.description "NCBI Taxonomy identifier for the source organism if known" # save_ # save_pdbx_struct_ref_seq_feature _category.description ; Data items in the PDBX_STRUCT_REF_SEQ_FEATURE category provide a mechanism for identifying and annotating sequence features. ; _category.id pdbx_struct_ref_seq_feature _category.mandatory_code no # _category_key.name "_pdbx_struct_ref_seq_feature.feature_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_ref_seq_feature.feature_id 1 _pdbx_struct_ref_seq_feature.align_id algn2 _pdbx_struct_ref_seq_feature.beg_auth_mon_id GLU _pdbx_struct_ref_seq_feature.end_auth_mon_id PHE _pdbx_struct_ref_seq_feature.beg_auth_seq_id 10 _pdbx_struct_ref_seq_feature.end_auth_seq_id 14 _pdbx_struct_ref_seq_feature.type 'variant' _pdbx_struct_ref_seq_feature.details ; Special ; ; # save_ # save__pdbx_struct_ref_seq_feature.feature_id _item_description.description ; Uniquely identfies a sequence feature in the STRUCT_REF_SEQ_FEATURE category. ; # _item.name "_pdbx_struct_ref_seq_feature.feature_id" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_ref_seq_feature.align_id _item_description.description ; This data item is a pointer to _struct_ref_seq.align_id in the STRUCT_REF_SEQ category. ; # _item.name "_pdbx_struct_ref_seq_feature.align_id" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_ref_seq_feature.type _item_description.description " A classification of the feature" # _item.name "_pdbx_struct_ref_seq_feature.type" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code text # loop_ _item_enumeration.value deletion "expression tag" variant other # save_ # save__pdbx_struct_ref_seq_feature.details _item_description.description " A description of special aspects of the feature" # _item.name "_pdbx_struct_ref_seq_feature.details" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_ref_seq_feature.pdb_strand_id _item_description.description " PDB strand/chain id." # _item.name "_pdbx_struct_ref_seq_feature.pdb_strand_id" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # save_ # save__pdbx_struct_ref_seq_feature.asym_id _item_description.description " Instance identifier for the polymer molecule." # _item.name "_pdbx_struct_ref_seq_feature.asym_id" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # save_ # save__pdbx_struct_ref_seq_feature.beg_auth_seq_id _item_description.description ; Initial position in the PDB sequence segment. ; # _item.name "_pdbx_struct_ref_seq_feature.beg_auth_seq_id" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_struct_ref_seq_feature.end_auth_seq_id _item_description.description ; Ending position in the PDB sequence segment ; # _item.name "_pdbx_struct_ref_seq_feature.end_auth_seq_id" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_struct_ref_seq_feature.beg_seq_num _item_description.description ; Initial position in the sequence segment. ; # _item.name "_pdbx_struct_ref_seq_feature.beg_seq_num" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_struct_ref_seq_feature.end_seq_num _item_description.description ; Ending position in the sequence segment ; # _item.name "_pdbx_struct_ref_seq_feature.end_seq_num" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_struct_ref_seq_feature.beg_auth_mon_id _item_description.description ; Monomer ID at the initial position in the PDB sequence segment. ; # _item.name "_pdbx_struct_ref_seq_feature.beg_auth_mon_id" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_struct_ref_seq_feature.end_auth_mon_id _item_description.description ; Monomer ID at the terminal position in the PDB sequence segment ; # _item.name "_pdbx_struct_ref_seq_feature.end_auth_mon_id" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_struct_ref_seq_feature.beg_pdb_ins_code _item_description.description ; Initial insertion code of the PDB sequence segment. ; # _item.name "_pdbx_struct_ref_seq_feature.beg_pdb_ins_code" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # save_ # save__pdbx_struct_ref_seq_feature.end_pdb_ins_code _item_description.description ; Terminal insertion code of the PDB sequence segment. ; # _item.name "_pdbx_struct_ref_seq_feature.end_pdb_ins_code" _item.category_id pdbx_struct_ref_seq_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # save_ # save_pdbx_struct_ref_seq_feature_prop _category.description ; Data items in the PDBX_STRUCT_REF_SEQ_FEATURE_PROP category provide a mechanism for identifying and annotating properties of sequence features. ; _category.id pdbx_struct_ref_seq_feature_prop _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_ref_seq_feature_prop.feature_id" "_pdbx_struct_ref_seq_feature_prop.property_id" # loop_ _category_group.id inclusive_group struct_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_ref_seq_feature_prop.feature_id 1 _pdbx_struct_ref_seq_feature_prop.property_id 1 _pdbx_struct_ref_seq_feature_prop.beg_db_mon_id GLU _pdbx_struct_ref_seq_feature_prop.end_db_mon_id PHE _pdbx_struct_ref_seq_feature_prop.beg_db_seq_id 100 _pdbx_struct_ref_seq_feature_prop.end_db_seq_id 104 _pdbx_struct_ref_seq_feature_prop.type 'VARIABLE_SPLICING' _pdbx_struct_ref_seq_feature_prop.value 'VSP_003456' _pdbx_struct_ref_seq_feature_prop.details ; Special splice at ... ; ; # save_ # save__pdbx_struct_ref_seq_feature_prop.feature_id _item_description.description ; This data item is a pointer to _pdbx_struct_ref_seq_feature.feature_id in the STRUCT_REF_SEQ_FEATURE category. ; # _item.name "_pdbx_struct_ref_seq_feature_prop.feature_id" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_struct_ref_seq_feature_prop.feature_id" _item_linked.parent_name "_pdbx_struct_ref_seq_feature.feature_id" # save_ # save__pdbx_struct_ref_seq_feature_prop.property_id _item_description.description ; This uniquely identifies the a property of a sequence feature in the STRUCT_REF_SEQ_FEATURE_PROPx category. ; # _item.name "_pdbx_struct_ref_seq_feature_prop.property_id" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_ref_seq_feature_prop.type _item_description.description " Property type." # _item.name "_pdbx_struct_ref_seq_feature_prop.type" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code yes # _item_type.code text # _item_examples.case "deletion', 'expression tag', 'variant', 'other" # save_ # save__pdbx_struct_ref_seq_feature_prop.value _item_description.description " Property value." # _item.name "_pdbx_struct_ref_seq_feature_prop.value" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_struct_ref_seq_feature_prop.details _item_description.description " A description of special aspects of the property value pair." # _item.name "_pdbx_struct_ref_seq_feature_prop.details" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_ref_seq_feature_prop.beg_db_mon_id _item_description.description ; The begining monomer type found at the starting position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_struct_ref_seq_feature_prop.beg_db_mon_id" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_ref_seq_feature_prop.end_db_mon_id _item_description.description ; The terminal monomer type found at the ending position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_struct_ref_seq_feature_prop.end_db_mon_id" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_ref_seq_feature_prop.beg_db_seq_id _item_description.description ; The begining monomer sequence position in the referenced database entry. ; # _item.name "_pdbx_struct_ref_seq_feature_prop.beg_db_seq_id" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_struct_ref_seq_feature_prop.end_db_seq_id _item_description.description ; The terminal monomer sequence position in the referenced database entry. ; # _item.name "_pdbx_struct_ref_seq_feature_prop.end_db_seq_id" _item.category_id pdbx_struct_ref_seq_feature_prop _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_struct_chem_comp_diagnostics _category.description ; Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides structural diagnostics in chemical components instances. ; _category.id pdbx_struct_chem_comp_diagnostics _category.mandatory_code no # _category_key.name "_pdbx_struct_chem_comp_diagnostics.ordinal" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_chem_comp_diagnostics.ordinal 1 _pdbx_struct_chem_comp_diagnostics.auth_comp_id Q20 _pdbx_struct_chem_comp_diagnostics.auth_seq_id 10 _pdbx_struct_chem_comp_diagnostics.seq_num . _pdbx_struct_chem_comp_diagnostics.pdb_strand_id Q _pdbx_struct_chem_comp_diagnostics.asym_id Q _pdbx_struct_chem_comp_diagnostics.type 'GEOMETRY' _pdbx_struct_chem_comp_diagnostics.details 'Strained geometry. Long carbonyl bond at C10.' ; # save_ # save__pdbx_struct_chem_comp_diagnostics.details _item_description.description " Special structural details about this chemical component." # _item.name "_pdbx_struct_chem_comp_diagnostics.details" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_chem_comp_diagnostics.type _item_description.description ; A classification of the diagnostic for the chemical component instance ; # _item.name "_pdbx_struct_chem_comp_diagnostics.type" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value MISSING_ATOM STEREOCHEMISTRY VALENCE GEOMETRY LABELING OTHER # save_ # save__pdbx_struct_chem_comp_diagnostics.pdb_strand_id _item_description.description " PDB strand/chain id." # _item.name "_pdbx_struct_chem_comp_diagnostics.pdb_strand_id" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.pdb_strand_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_chem_comp_diagnostics.asym_id _item_description.description " Instance identifier for the polymer molecule." # _item.name "_pdbx_struct_chem_comp_diagnostics.asym_id" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_chem_comp_diagnostics.auth_seq_id _item_description.description ; PDB position in the sequence. ; # _item.name "_pdbx_struct_chem_comp_diagnostics.auth_seq_id" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_chem_comp_diagnostics.seq_num _item_description.description ; Position in the sequence. ; # _item.name "_pdbx_struct_chem_comp_diagnostics.seq_num" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 1 2 # _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.seq_num" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_struct_chem_comp_diagnostics.auth_comp_id _item_description.description ; PDB component ID ; # _item.name "_pdbx_struct_chem_comp_diagnostics.auth_comp_id" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case NAG ATP # _item_linked.child_name "_pdbx_struct_chem_comp_diagnostics.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_chem_comp_diagnostics.pdb_ins_code _item_description.description ; Insertion code of the monomer or ligand . ; # _item.name "_pdbx_struct_chem_comp_diagnostics.pdb_ins_code" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # save_ # save__pdbx_struct_chem_comp_diagnostics.ordinal _item_description.description ; An ordinal index for this category ; # _item.name "_pdbx_struct_chem_comp_diagnostics.ordinal" _item.category_id pdbx_struct_chem_comp_diagnostics _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 # save_ # save__refine.pdbx_overall_phase_error _item_description.description ; The overall phase error for all reflections after refinement using the current refinement target. ; # _item.name "_refine.pdbx_overall_phase_error" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_examples.case 0.30 # save_ # save__refine_ls_shell.pdbx_phase_error _item_description.description " The average phase error for all reflections in the resolution shell." # _item.name "_refine_ls_shell.pdbx_phase_error" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code float # _item_examples.case 0.30 # save_ # save__reflns.pdbx_Rrim_I_all _item_description.description ; The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in this data set. sum~i~ [N~i~/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - | Rrim = ---------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. ; # _item.name "_reflns.pdbx_Rrim_I_all" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum 5.0 # _pdbx_item_range.name "_reflns.pdbx_Rrim_I_all" _pdbx_item_range.minimum 0.01 _pdbx_item_range.maximum 0.435 # save_ # save__reflns_shell.pdbx_Rrim_I_all _item_description.description ; The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in a given shell. sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - | Rrim = -------------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. ; # _item.name "_reflns_shell.pdbx_Rrim_I_all" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_reflns_shell.pdbx_Rrim_I_all" _pdbx_item_range.minimum 0.01 _pdbx_item_range.maximum 1.0 # save_ # save__reflns.pdbx_Rpim_I_all _item_description.description ; The precision-indicating merging R factor value Rpim, for merging all intensities in this data set. sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - | Rpim = -------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. ; # _item.name "_reflns.pdbx_Rpim_I_all" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_reflns.pdbx_Rpim_I_all" _pdbx_item_range.minimum 0.01 _pdbx_item_range.maximum 0.173 # save_ # save__reflns_shell.pdbx_Rpim_I_all _item_description.description ; The precision-indicating merging R factor value Rpim, for merging all intensities in a given shell. sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - | Rpim = -------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. ; # _item.name "_reflns_shell.pdbx_Rpim_I_all" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_reflns_shell.pdbx_Rpim_I_all" _pdbx_item_range.minimum 0.01 _pdbx_item_range.maximum 1.0 # save_ # save__reflns.pdbx_d_opt _item_description.description ; The optical resolution of the data set, d(opt), is the expected minimum distance between two resolved peaks in an electron-density map. d(opt) = {2[sigma(Patt)2^ + sigma(sph)2^]}1/2^ sigma(Patt) = standard deviation of the Gaussian function fitted to the Patterson origin peak sigma(sph) = standard deviation of the Gaussian function fitted to the origin peak of the spherical interference function, representing the Fourier transform of a sphere with radius 1/dmin dmin = nominal resolution (_reflns.d_resolution_high) Ref: Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). Acta Cryst. D55, 191-205. (see also http://www.ysbl.york.ac.uk/~alexei/sfcheck.html) Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. ; # _item.name "_reflns.pdbx_d_opt" _item.category_id reflns _item.mandatory_code no # _item_type.code float # save_ # save__struct_ncs_dom.pdbx_ens_id _item_description.description ; This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_ens.id'. ; # _item.name "_struct_ncs_dom.pdbx_ens_id" _item.category_id struct_ncs_dom _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_struct_ncs_dom.pdbx_ens_id" _item_linked.parent_name "_struct_ncs_ens.id" # save_ # save__struct_ncs_dom_lim.pdbx_ens_id _item_description.description ; This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_dom.pdbx_ens_id'. ; # _item.name "_struct_ncs_dom_lim.pdbx_ens_id" _item.category_id struct_ncs_dom_lim _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_struct_ncs_dom_lim.pdbx_ens_id" _item_linked.parent_name "_struct_ncs_dom.pdbx_ens_id" # save_ # save__refine_ls_restr_ncs.pdbx_ens_id _item_description.description ; This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_dom.pdbx_ens_id'. ; # _item.name "_refine_ls_restr_ncs.pdbx_ens_id" _item.category_id refine_ls_restr_ncs _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_refine_ls_restr_ncs.pdbx_ens_id" _item_linked.parent_name "_struct_ncs_dom.pdbx_ens_id" # save_ # save__struct.pdbx_model_type_details _item_description.description " A description of the type of structure model." # _item.name "_struct.pdbx_model_type_details" _item.category_id struct _item.mandatory_code no # _item_type.code line # _item_examples.case "MINIMIZED AVERAGE" # save_ # save__chem_comp_atom.pdbx_component_atom_id _item_description.description ; The atom identifier in the subcomponent where a larger component has been divided subcomponents. ; # _item.name "_chem_comp_atom.pdbx_component_atom_id" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code atcode # loop_ _item_examples.case CB CA CG # save_ # save__chem_comp_atom.pdbx_component_comp_id _item_description.description ; The component identifier for the subcomponent where a larger component has been divided subcomponents. ; # _item.name "_chem_comp_atom.pdbx_component_comp_id" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case HIS PRO # save_ # save__chem_comp.pdbx_subcomponent_list _item_description.description " The list of subcomponents contained in this component." # _item.name "_chem_comp.pdbx_subcomponent_list" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # _item_examples.case "TSM DPH HIS CHF EMR" # save_ # save_pdbx_chem_comp_synonyms _category.description "PDBX_CHEM_COMP_SYNONYMS holds chemical name and synonym correspondences." _category.id pdbx_chem_comp_synonyms _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_synonyms.comp_id" "_pdbx_chem_comp_synonyms.ordinal" # loop_ _category_group.id inclusive_group pdbx_group chem_comp_group chem_comp_dictionary_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance ROC 1 Fortovase DRUGBANK ROC 2 SAQUINAVIR DRUGBANK ROC 3 "RO 31-8959" ? ; # save_ # save__pdbx_chem_comp_synonyms.ordinal _item_description.description "An ordinal index for this category" # _item.name "_pdbx_chem_comp_synonyms.ordinal" _item.category_id pdbx_chem_comp_synonyms _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_synonyms.name _item_description.description "The synonym of this particular chemical component." # _item.name "_pdbx_chem_comp_synonyms.name" _item.category_id pdbx_chem_comp_synonyms _item.mandatory_code yes # _item_type.code text # _item_aliases.alias_name "_rcsb_chem_comp_synonyms.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__pdbx_chem_comp_synonyms.comp_id _item_description.description "The chemical component for which this synonym applies." # _item.name "_pdbx_chem_comp_synonyms.comp_id" _item.category_id pdbx_chem_comp_synonyms _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_synonyms.comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_chem_comp_synonyms.provenance _item_description.description "The provenance of this synonym." # _item.name "_pdbx_chem_comp_synonyms.provenance" _item.category_id pdbx_chem_comp_synonyms _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail AUTHOR . DRUGBANK . CHEBI . CHEMBL . PDB . PUBCHEM . # save_ # save__pdbx_chem_comp_synonyms.type _item_description.description "The type of this synonym." # _item.name "_pdbx_chem_comp_synonyms.type" _item.category_id pdbx_chem_comp_synonyms _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case Preferred "Trade name" # save_ # save_pdbx_chem_comp_feature _category.description " Additional features associated with the chemical component." _category.id pdbx_chem_comp_feature _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_feature.comp_id" "_pdbx_chem_comp_feature.type" "_pdbx_chem_comp_feature.value" "_pdbx_chem_comp_feature.source" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source 00X 'ENZYME INHIBITED' 'ASPARTIC PROTEINASE' PDB 00X 'FUNCTION' 'Transistion-state analogue inhibitor' PDB 00X 'STRUCTURE IMAGE URL' 'http://journals.iucr.org/00X.jpg' IUCR ; # save_ # save__pdbx_chem_comp_feature.comp_id _item_description.description " The component identifier for this feature." # _item.name "_pdbx_chem_comp_feature.comp_id" _item.category_id pdbx_chem_comp_feature _item.mandatory_code yes # _item_type.code ucode # loop_ _item_examples.case ABC ATP # _item_linked.child_name "_pdbx_chem_comp_feature.comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_chem_comp_feature.type _item_description.description " The component feature type." # _item.name "_pdbx_chem_comp_feature.type" _item.category_id pdbx_chem_comp_feature _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "CARBOHYDRATE ANOMER" "CARBOHYDRATE ISOMER" "CARBOHYDRATE RING" # loop_ _item_enumeration.value "CARBOHYDRATE ANOMER" "CARBOHYDRATE ISOMER" "CARBOHYDRATE RING" "CARBOHYDRATE PRIMARY CARBONYL GROUP" # save_ # save__pdbx_chem_comp_feature.support _item_description.description " The supporting evidence for this feature." # _item.name "_pdbx_chem_comp_feature.support" _item.category_id pdbx_chem_comp_feature _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Biological assay" "Data obtained from PNAS August 17, 1999 vol. 96 no. 17 9586-9590" # save_ # save__pdbx_chem_comp_feature.value _item_description.description " The component feature value." # _item.name "_pdbx_chem_comp_feature.value" _item.category_id pdbx_chem_comp_feature _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_chem_comp_feature.source _item_description.description " The information source for the component feature." # _item.name "_pdbx_chem_comp_feature.source" _item.category_id pdbx_chem_comp_feature _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case PDB CHEBI DRUGBANK PUBCHEM # save_ # save_pdbx_coordinate_model _category.description " The details of the composition of the coordinate model." _category.id pdbx_coordinate_model _category.mandatory_code no # _category_key.name "_pdbx_coordinate_model.asym_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_coordinate_model.type _pdbx_coordinate_model.asym_id 'CA ATOMS ONLY' A 'CA ATOMS ONLY' B 'P ATOMS ONLY' X 'P ATOMS ONLY' Y ; # save_ # save__pdbx_coordinate_model.asym_id _item_description.description " A reference to _struct_asym.id." # _item.name "_pdbx_coordinate_model.asym_id" _item.category_id pdbx_coordinate_model _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_coordinate_model.asym_id" _item_linked.parent_name "_struct_asym.id" # loop_ _item_examples.case 1 A # save_ # save__pdbx_coordinate_model.type _item_description.description " A classification of the composition of the coordinate model." # _item.name "_pdbx_coordinate_model.type" _item.category_id pdbx_coordinate_model _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "CA ATOMS ONLY" "P ATOMS ONLY" # loop_ _item_examples.case "CA ATOMS ONLY" "P ATOMS ONLY" # save_ # save_pdbx_struct_chem_comp_feature _category.description ; Data items in the PDBX_STRUCT_CHEM_COMP_FEATURE category provides structural annotations in chemical components instances. ; _category.id pdbx_struct_chem_comp_feature _category.mandatory_code no # _category_key.name "_pdbx_struct_chem_comp_feature.ordinal" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_chem_comp_feature.ordinal 1 _pdbx_struct_chem_comp_feature.auth_comp_id Q20 _pdbx_struct_chem_comp_feature.auth_seq_id 10 _pdbx_struct_chem_comp_feature.seq_num . _pdbx_struct_chem_comp_feature.pdb_strand_id Q _pdbx_struct_chem_comp_feature.asym_id Q _pdbx_struct_chem_comp_feature.type 'SECONDARY STRUCTURE' _pdbx_struct_chem_comp_feature.details 'Helix of length 4 beginning at atom position C2A.' ; # save_ # save__pdbx_struct_chem_comp_feature.details _item_description.description " Special structural details about this chemical component." # _item.name "_pdbx_struct_chem_comp_feature.details" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_chem_comp_feature.type _item_description.description ; A classification of the annotation for the chemical component instance ; # _item.name "_pdbx_struct_chem_comp_feature.type" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "SECONDARY STRUCTURE" STEREOCHEMISTRY GEOMETRY OTHER # save_ # save__pdbx_struct_chem_comp_feature.pdb_strand_id _item_description.description " PDB strand/chain id." # _item.name "_pdbx_struct_chem_comp_feature.pdb_strand_id" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_pdbx_struct_chem_comp_feature.pdb_strand_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_chem_comp_feature.asym_id _item_description.description " Instance identifier for the polymer molecule." # _item.name "_pdbx_struct_chem_comp_feature.asym_id" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_pdbx_struct_chem_comp_feature.asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_chem_comp_feature.auth_seq_id _item_description.description ; PDB position in the sequence. ; # _item.name "_pdbx_struct_chem_comp_feature.auth_seq_id" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_linked.child_name "_pdbx_struct_chem_comp_feature.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_chem_comp_feature.seq_num _item_description.description ; Position in the sequence. ; # _item.name "_pdbx_struct_chem_comp_feature.seq_num" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 1 2 # _item_linked.child_name "_pdbx_struct_chem_comp_feature.seq_num" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_struct_chem_comp_feature.auth_comp_id _item_description.description ; PDB component ID ; # _item.name "_pdbx_struct_chem_comp_feature.auth_comp_id" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case NAG ATP # _item_linked.child_name "_pdbx_struct_chem_comp_feature.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_chem_comp_feature.pdb_ins_code _item_description.description ; Insertion code of the monomer or ligand . ; # _item.name "_pdbx_struct_chem_comp_feature.pdb_ins_code" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # save_ # save__pdbx_struct_chem_comp_feature.ordinal _item_description.description ; An ordinal index for this category ; # _item.name "_pdbx_struct_chem_comp_feature.ordinal" _item.category_id pdbx_struct_chem_comp_feature _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 # save_ # save__software.pdbx_ordinal _item_description.description ; An ordinal index for this category ; # _item.name "_software.pdbx_ordinal" _item.category_id software _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 # save_ # save__atom_site.pdbx_formal_charge _item_description.description ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; # _item.name "_atom_site.pdbx_formal_charge" _item.category_id atom_site _item.mandatory_code no # _item_default.value 0 # loop_ _item_range.maximum _item_range.minimum 8 8 8 -8 -8 -8 # _item_type.code int # loop_ _item_examples.case _item_examples.detail 1 "for an ammonium nitrogen" -1 "for a chloride ion" # save_ # save__reflns.pdbx_number_measured_all _item_description.description ; Total number of measured reflections. ; # _item.name "_reflns.pdbx_number_measured_all" _item.category_id reflns _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 23000 140000 # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # save_ # save__audit_author.pdbx_ordinal _item_description.description ; This data item defines the order of the author's name in the list of audit authors. ; # _item.name "_audit_author.pdbx_ordinal" _item.category_id audit_author _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 3 # save_ # save__audit_author.identifier_ORCID _item_description.description " The Open Researcher and Contributor ID (ORCID)." # _item.name "_audit_author.identifier_ORCID" _item.category_id audit_author _item.mandatory_code no # _item_type.code orcid_id # _item_examples.case 0000-0002-6681-547X # save_ # save__exptl_crystal.pdbx_mosaicity _item_description.description ; Isotropic approximation of the distribution of mis-orientation angles specified in degrees of all the mosaic domain blocks in the crystal, represented as a standard deviation. Here, a mosaic block is a set of contiguous unit cells assumed to be perfectly aligned. Lower mosaicity indicates better ordered crystals. See for example: Nave, C. (1998). Acta Cryst. D54, 848-853. Note that many software packages estimate the mosaic rotation distribution differently and may combine several physical properties of the experiment into a single mosaic term. This term will help fit the modeled spots to the observed spots without necessarily being directly related to the physics of the crystal itself. ; # _item.name "_exptl_crystal.pdbx_mosaicity" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code degrees # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_related.related_name "_exptl_crystal.pdbx_mosaic_method" _item_related.function_code associated_value # save_ # save__exptl_crystal.pdbx_mosaicity_esd _item_description.description " The uncertainty in the mosaicity estimate for the crystal." # _item.name "_exptl_crystal.pdbx_mosaicity_esd" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_range.maximum . _item_range.minimum 0 # _item_related.related_name "_exptl_crystal.pdbx_mosaicity" _item_related.function_code associated_esd # save_ # save__reflns_shell.pdbx_rejects _item_description.description ; The number of rejected reflections in the resolution shell. Reflections may be rejected from scaling by setting the observation criterion, _reflns.observed_criterion. ; # _item.name "_reflns_shell.pdbx_rejects" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code int # save_ # save__diffrn_reflns.pdbx_d_res_low _item_description.description ; The lowest resolution for the interplanar spacings in the reflection data set. This is the largest d value. ; # _item.name "_diffrn_reflns.pdbx_d_res_low" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # save_ # save__diffrn_reflns.pdbx_d_res_high _item_description.description ; The highest resolution for the interplanar spacings in the reflection data set. This is the smallest d value. ; # _item.name "_diffrn_reflns.pdbx_d_res_high" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # save_ # save__diffrn_reflns.pdbx_percent_possible_obs _item_description.description ; The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion. ; # _item.name "_diffrn_reflns.pdbx_percent_possible_obs" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # save_ # save__diffrn_reflns.pdbx_Rmerge_I_obs _item_description.description ; The R factor for merging the reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion. Rmerge(I) = [sum~i~(sum~j~|I~j~ - |)] / [sum~i~(sum~j~)] I~j~ = the intensity of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection ; # _item.name "_diffrn_reflns.pdbx_Rmerge_I_obs" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # save_ # save__diffrn_reflns.pdbx_Rsym_value _item_description.description ; The R factor for averaging the symmetry related reflections to a unique data set. ; # _item.name "_diffrn_reflns.pdbx_Rsym_value" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # save_ # save__diffrn_reflns.pdbx_chi_squared _item_description.description " Overall Chi-squared statistic for the data set." # _item.name "_diffrn_reflns.pdbx_chi_squared" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # save_ # save__diffrn_reflns.pdbx_redundancy _item_description.description " The overall redundancy for the data set." # _item.name "_diffrn_reflns.pdbx_redundancy" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # save_ # save__diffrn_reflns.pdbx_rejects _item_description.description ; The number of rejected reflections in the data set. The reflections may be rejected by setting the observation criterion, _diffrn_reflns.observed_criterion. ; # _item.name "_diffrn_reflns.pdbx_rejects" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code int # save_ # save__diffrn_reflns.pdbx_observed_criterion _item_description.description ; The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. ; # _item.name "_diffrn_reflns.pdbx_observed_criterion" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code float # save_ # save__diffrn_reflns.pdbx_number_obs _item_description.description ; The number of reflections satisfying the observation criterion as in _diffrn_reflns.pdbx_observed_criterion ; # _item.name "_diffrn_reflns.pdbx_number_obs" _item.category_id diffrn_reflns _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_diffrn_reflns_shell _category.description ; Data items in the DIFFRN_REFLNS_SHELL category record details about the reflection data set within shells of resolution. ; _category.id pdbx_diffrn_reflns_shell _category.mandatory_code no # loop_ _category_key.name "_pdbx_diffrn_reflns_shell.d_res_high" "_pdbx_diffrn_reflns_shell.d_res_low" "_pdbx_diffrn_reflns_shell.diffrn_id" # loop_ _category_group.id inclusive_group refln_group pdbx_group # _category_examples.detail ; Example 1 - diffraction properties with shells ; _category_examples.case ; loop_ _pdbx_diffrn_reflns_shell.diffrn_id _pdbx_diffrn_reflns_shell.d_res_low _pdbx_diffrn_reflns_shell.d_res_high _pdbx_diffrn_reflns_shell.number_obs _pdbx_diffrn_reflns_shell.percent_possible_obs _pdbx_diffrn_reflns_shell.Rmerge_I_obs _pdbx_diffrn_reflns_shell.chi_squared 1 50.00 5.18 11791 100.000 0.029 1.154 1 5.18 4.11 11717 100.000 0.033 1.098 1 4.11 3.59 11792 100.000 0.043 1.044 1 3.59 3.26 11718 100.000 0.059 1.104 1 3.26 3.03 11753 100.000 0.087 1.160 1 3.03 2.85 11811 100.000 0.130 1.169 1 2.85 2.71 11752 100.000 0.174 1.170 1 2.71 2.59 11767 100.000 0.227 1.165 ; # save_ # save__pdbx_diffrn_reflns_shell.diffrn_id _item_description.description ; This data item is a pointer to _diffrn.id in the DIFFRN category. This item distingush the different data sets ; # _item.name "_pdbx_diffrn_reflns_shell.diffrn_id" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_diffrn_reflns_shell.diffrn_id" _item_linked.parent_name "_diffrn.id" # save_ # save__pdbx_diffrn_reflns_shell.d_res_low _item_description.description ; The lowest resolution for the interplanar spacings in the resolution shell. ; # _item.name "_pdbx_diffrn_reflns_shell.d_res_low" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code yes # _item_type.code float # save_ # save__pdbx_diffrn_reflns_shell.d_res_high _item_description.description ; The highest resolution for the interplanar spacings in the resolution shell. ; # _item.name "_pdbx_diffrn_reflns_shell.d_res_high" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code yes # _item_type.code float # save_ # save__pdbx_diffrn_reflns_shell.percent_possible_obs _item_description.description ; The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _diffrn_reflns_shell.d_resolution_high and _diffrn_reflns_shell.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion. ; # _item.name "_pdbx_diffrn_reflns_shell.percent_possible_obs" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_diffrn_reflns_shell.Rmerge_I_obs _item_description.description ; The R factor for the reflections that satisfy the merging criteria for the resolution shell. ; # _item.name "_pdbx_diffrn_reflns_shell.Rmerge_I_obs" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_diffrn_reflns_shell.Rsym_value _item_description.description ; The R factor for averaging the symmetry related reflections for the resolution shell. ; # _item.name "_pdbx_diffrn_reflns_shell.Rsym_value" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_diffrn_reflns_shell.chi_squared _item_description.description " The overall Chi-squared statistic for the resolution shell." # _item.name "_pdbx_diffrn_reflns_shell.chi_squared" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_diffrn_reflns_shell.redundancy _item_description.description " The overall redundancy for the resolution shell." # _item.name "_pdbx_diffrn_reflns_shell.redundancy" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_diffrn_reflns_shell.rejects _item_description.description " The number of rejected reflections in the resolution shell" # _item.name "_pdbx_diffrn_reflns_shell.rejects" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_diffrn_reflns_shell.number_obs _item_description.description " The number of observed reflections in the resolution shell." # _item.name "_pdbx_diffrn_reflns_shell.number_obs" _item.category_id pdbx_diffrn_reflns_shell _item.mandatory_code no # _item_type.code int # save_ # save__struct_site.pdbx_evidence_code _item_description.description " Source of evidence supporting the assignment of this site." # _item.name "_struct_site.pdbx_evidence_code" _item.category_id struct_site _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case SOFTWARE AUTHOR UNKNOWN # save_ # save__struct.pdbx_CASP_flag _item_description.description ; The item indicates whether the entry is a CASP target, a CASD-NMR target, or similar target participating in methods development experiments. ; # _item.name "_struct.pdbx_CASP_flag" _item.category_id struct _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _pdbx_item_description.name "_struct.pdbx_CASP_flag" _pdbx_item_description.description "Selecting a prediction target identifies the deposition as a CASP (Critical Assessment of Techniques for Protein Structure Prediction), CASD-NMR (Critical Assessment of Automated Structure Determination of Proteins from NMR Data), or Foldit target. When identifying a deposited protein structure as a prediction target, the depositors agree to the conditions of CASP, CASD-NMR, and Foldit: (1) the polymer sequence will be released to the public immediately, and (2) the coordinates and any related data will be released to the public after an eight week hold from the deposition date." # save_ # save__refine.pdbx_overall_SU_R_free_Cruickshank_DPI _item_description.description ; The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R-free value, expressed in a formalism known as the dispersion precision indicator (DPI). Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. ; # _item.name "_refine.pdbx_overall_SU_R_free_Cruickshank_DPI" _item.category_id refine _item.mandatory_code no # _item_type.code float # _pdbx_item_description.name "_refine.pdbx_overall_SU_R_free_Cruickshank_DPI" _pdbx_item_description.description "Precision index (DPI) by Cruickshank to estimate the precision of coordinates obtained by structural refinement of protein diffraction data." # save_ # save__refine.pdbx_overall_SU_R_free_Blow_DPI _item_description.description ; The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R-free value, expressed in a formalism known as the dispersion precision indicator (DPI). Ref: Blow, D (2002) Acta Cryst. D58, 792-797 ; # _item.name "_refine.pdbx_overall_SU_R_free_Blow_DPI" _item.category_id refine _item.mandatory_code no # _item_type.code float # _pdbx_item_description.name "_refine.pdbx_overall_SU_R_free_Blow_DPI" _pdbx_item_description.description "Precision index (DPI) by Blow to estimate the precision of coordinates obtained by structural refinement of protein diffraction data." # save_ # save__refine.pdbx_overall_SU_R_Blow_DPI _item_description.description ; The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI). Ref: Blow, D (2002) Acta Cryst. D58, 792-797 ; # _item.name "_refine.pdbx_overall_SU_R_Blow_DPI" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine_ls_restr.pdbx_restraint_function _item_description.description ; The functional form of the restraint function used in the least-squares refinement. ; # _item.name "_refine_ls_restr.pdbx_restraint_function" _item.category_id refine_ls_restr _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case SINUSOIDAL HARMONIC SEMIHARMONIC # save_ # save__atom_site.pdbx_auth_comp_id _item_description.description "Author's residue name." # _item.name "_atom_site.pdbx_auth_comp_id" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.pdbx_auth_comp_id" # save_ # save__atom_site.pdbx_auth_asym_id _item_description.description "Author's strand id." # _item.name "_atom_site.pdbx_auth_asym_id" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.pdbx_auth_asym_id" # save_ # save__atom_site.pdbx_auth_seq_id _item_description.description "Author's sequence identifier." # _item.name "_atom_site.pdbx_auth_seq_id" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.pdbx_auth_seq_id" # save_ # save_pdbx_bond_distance_limits _category.description ; This category provides a table of upper and lower distance limits used as criteria in determining covalent bonds. The table is organized by atom type pairs. ; _category.id pdbx_bond_distance_limits _category.mandatory_code no # loop_ _category_key.name "_pdbx_bond_distance_limits.atom_type_1" "_pdbx_bond_distance_limits.atom_type_2" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - Abbreviated bond distance limit table ; _category_examples.case ; loop_ _pdbx_bond_distance_limits.atom_type_1 _pdbx_bond_distance_limits.atom_type_2 _pdbx_bond_distance_limits.lower_limit _pdbx_bond_distance_limits.upper_limit N Ag 1.85 2.70 O Ag 1.85 2.70 S Ag 2.00 3.00 Al H 1.35 1.65 As H 1.20 1.60 N Au 1.80 2.80 O Au 1.80 2.80 S Au 1.80 3.00 B B 1.45 1.95 C B 1.20 1.85 F B 1.20 1.75 # ... abbreviated ... ; # save_ # save__pdbx_bond_distance_limits.atom_type_1 _item_description.description " The first atom type defining the bond" # _item.name "_pdbx_bond_distance_limits.atom_type_1" _item.category_id pdbx_bond_distance_limits _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case C N P # save_ # save__pdbx_bond_distance_limits.atom_type_2 _item_description.description " The first atom type defining the bond" # _item.name "_pdbx_bond_distance_limits.atom_type_2" _item.category_id pdbx_bond_distance_limits _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case C N P # save_ # save__pdbx_bond_distance_limits.lower_limit _item_description.description " The lower bond distance limit." # _item.name "_pdbx_bond_distance_limits.lower_limit" _item.category_id pdbx_bond_distance_limits _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_bond_distance_limits.upper_limit _item_description.description " The upper bond distance limit." # _item.name "_pdbx_bond_distance_limits.upper_limit" _item.category_id pdbx_bond_distance_limits _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save_pdbx_soln_scatter _category.description ; Data items in the PDBX_SOLN_SCATTER category record details about a solution scattering experiment ; _category.id pdbx_soln_scatter _category.mandatory_code no # loop_ _category_key.name "_pdbx_soln_scatter.entry_id" "_pdbx_soln_scatter.id" # loop_ _category_group.id inclusive_group solution_scattering_group # _category_examples.detail " Example 1 - based on PDB entry 1HAQ" _category_examples.case ; loop_ _pdbx_soln_scatter.entry_id _pdbx_soln_scatter.id _pdbx_soln_scatter.type _pdbx_soln_scatter.source_type _pdbx_soln_scatter.source_class _pdbx_soln_scatter.source_beamline _pdbx_soln_scatter.source_beamline_instrument _pdbx_soln_scatter.detector_specific _pdbx_soln_scatter.detector_type _pdbx_soln_scatter.temperature _pdbx_soln_scatter.sample_pH _pdbx_soln_scatter.num_time_frames _pdbx_soln_scatter.concentration_range _pdbx_soln_scatter.buffer_name _pdbx_soln_scatter.mean_guiner_radius _pdbx_soln_scatter.mean_guiner_radius_esd _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd _pdbx_soln_scatter.protein_length 1HAQ 1 x-ray 'SRS BEAMLINE 2.1' 'synchrotron' '2.1' . . '500-channel quadrant' 288 . 10 '0.7 - 14' tris 11.1 0.4 4.4 0.2 1.7 0.1 40 1HAQ 2 neutron 'ILL' 'neutron source' . 'D11, D22' . 'area' . . . '0.4 - 9.6' 'PBS in 99.9% D2O' 11.3 0.4 3.9 0.2 1.51 0.06 '37.0 - 39.0' 1HAQ 3 neutron 'ISIS' 'neutron source' 'Pulsed Neutron' 'LOQ' . 'AREA (TIME-OF-FLIGHT)' . . . '3.7, 6.1' 'PBS in 99.9% D2O' 11.7 0.5 . . . . 40.0 ; # save_ # save__pdbx_soln_scatter.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_pdbx_soln_scatter.entry_id" _item.category_id pdbx_soln_scatter _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_soln_scatter.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__pdbx_soln_scatter.id _item_description.description ; The value of _pdbx_soln_scatter.id must uniquely identify the sample in the category PDBX_SOLN_SCATTER ; # _item.name "_pdbx_soln_scatter.id" _item.category_id pdbx_soln_scatter _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_soln_scatter.type _item_description.description " The type of solution scattering experiment carried out" # _item.name "_pdbx_soln_scatter.type" _item.category_id pdbx_soln_scatter _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value x-ray neutron modelling # save_ # save__pdbx_soln_scatter.source_beamline _item_description.description " The beamline name used for the experiment" # _item.name "_pdbx_soln_scatter.source_beamline" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_soln_scatter.source_beamline_instrument _item_description.description " The instrumentation used on the beamline" # _item.name "_pdbx_soln_scatter.source_beamline_instrument" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_soln_scatter.detector_type _item_description.description " The general class of the radiation detector." # _item.name "_pdbx_soln_scatter.detector_type" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_soln_scatter.detector_specific _item_description.description ; The particular radiation detector. In general this will be a manufacturer, description, model number or some combination of these. ; # _item.name "_pdbx_soln_scatter.detector_specific" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_soln_scatter.source_type _item_description.description " The make, model, name or beamline of the source of radiation." # _item.name "_pdbx_soln_scatter.source_type" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_soln_scatter.source_class _item_description.description " The general class of the radiation source." # _item.name "_pdbx_soln_scatter.source_class" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "neutron source" synchrotron # save_ # save__pdbx_soln_scatter.num_time_frames _item_description.description " The number of time frame solution scattering images used." # _item.name "_pdbx_soln_scatter.num_time_frames" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_soln_scatter.sample_pH _item_description.description " The pH value of the buffered sample." # _item.name "_pdbx_soln_scatter.sample_pH" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_soln_scatter.temperature _item_description.description ; The temperature in kelvins at which the experiment was conducted ; # _item.name "_pdbx_soln_scatter.temperature" _item.category_id pdbx_soln_scatter _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code kelvins # save_ # save__pdbx_soln_scatter.concentration_range _item_description.description ; The concentration range (mg/mL) of the complex in the sample used in the solution scattering experiment to determine the mean radius of structural elongation. ; # _item.name "_pdbx_soln_scatter.concentration_range" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code line # _item_units.code mg_per_ml # _item_examples.case "0.7 - 14" # save_ # save__pdbx_soln_scatter.buffer_name _item_description.description ; The name of the buffer used for the sample in the solution scattering experiment. ; # _item.name "_pdbx_soln_scatter.buffer_name" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code line # _item_examples.case "acetic acid" # save_ # save__pdbx_soln_scatter.mean_guiner_radius _item_description.description ; The mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q gives the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 ; # _item.name "_pdbx_soln_scatter.mean_guiner_radius" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_units.code nanometres # _item_type.code float # _item_related.related_name "_pdbx_soln_scatter.mean_guiner_radius_esd" _item_related.function_code associated_esd # save_ # save__pdbx_soln_scatter.mean_guiner_radius_esd _item_description.description ; The estimated standard deviation for the mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 ; # _item.name "_pdbx_soln_scatter.mean_guiner_radius_esd" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code float # _item_units.code nanometres # _item_related.related_name "_pdbx_soln_scatter.mean_guiner_radius" _item_related.function_code associated_value # save_ # save__pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration _item_description.description ; The minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 ; # _item.name "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code float # _item_units.code nanometres # _item_related.related_name "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd" _item_related.function_code associated_esd # save_ # save__pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd _item_description.description ; The estimated standard deviation for the minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 ; # _item.name "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code float # _item_units.code nanometres # _item_related.related_name "_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration" _item_related.function_code associated_value # save_ # save__pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration _item_description.description ; The maximum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 ; # _item.name "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code float # _item_units.code nanometres # _item_related.related_name "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd" _item_related.function_code associated_esd # save_ # save__pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd _item_description.description ; The estimated standard deviation for the minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 ; # _item.name "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code float # _item_units.code nanometres # _item_related.related_name "_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration" _item_related.function_code associated_value # save_ # save__pdbx_soln_scatter.protein_length _item_description.description ; The length (or range) of the protein sample under study. If the solution structure is approximated as an elongated elliptical cyclinder the length L is determined from, L = sqrt [12( (R_G)^2 - (R_XS)^2 ) ] The length should also be given by L = pi I(0) / [ I(Q).Q]_Q->0 ; # _item.name "_pdbx_soln_scatter.protein_length" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_soln_scatter.data_reduction_software_list _item_description.description " A list of the software used in the data reduction" # _item.name "_pdbx_soln_scatter.data_reduction_software_list" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code text # _item_examples.case OTOKO # save_ # save__pdbx_soln_scatter.data_analysis_software_list _item_description.description " A list of the software used in the data analysis" # _item.name "_pdbx_soln_scatter.data_analysis_software_list" _item.category_id pdbx_soln_scatter _item.mandatory_code no # _item_type.code text # _item_examples.case "SCTPL5 GNOM" # save_ # save_pdbx_soln_scatter_model _category.description ; Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the homology model fitting to the solution scatter data. ; _category.id pdbx_soln_scatter_model _category.mandatory_code no # loop_ _category_key.name "_pdbx_soln_scatter_model.id" "_pdbx_soln_scatter_model.scatter_id" # loop_ _category_group.id inclusive_group solution_scattering_group # save_ # save__pdbx_soln_scatter_model.scatter_id _item_description.description " This data item is a pointer to _pdbx_soln_scatter.id in the PDBX_SOLN_SCATTER category." # _item.name "_pdbx_soln_scatter_model.scatter_id" _item.category_id pdbx_soln_scatter_model _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_soln_scatter_model.scatter_id" _item_linked.parent_name "_pdbx_soln_scatter.id" # save_ # save__pdbx_soln_scatter_model.id _item_description.description ; The value of _pdbx_soln_scatter_model.id must uniquely identify the sample in the category PDBX_SOLN_SCATTER_MODEL ; # _item.name "_pdbx_soln_scatter_model.id" _item.category_id pdbx_soln_scatter_model _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_soln_scatter_model.details _item_description.description " A description of any additional details concerning the experiment." # _item.name "_pdbx_soln_scatter_model.details" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code text # _item_examples.case ; Homology models were built for the 17 SCR domains and energy minimisations were performed to improve the connectivity in the fh model. triantennary complex-type carbohydrate structures (MAN3GLCNAC6GAL3FUC3NEUNAC1) were added to each of the N-linked glycosylation sites. a library of linker peptide conformations was used in domain modelling constrained by the solution scattering fits. modelling with the scattering data was also carried out by rotational search methods. the x-ray and neutron scattering curve I(Q) was calculated assuming a uniform scattering density for the spheres using the debye equation as adapted to spheres. x-ray curves were calculated from the hydrated sphere models without corrections for wavelength spread or beam divergence, while these corrections were applied for the neutron curves but now using unhydrated models. ; # save_ # save__pdbx_soln_scatter_model.method _item_description.description " A description of the methods used in the modelling" # _item.name "_pdbx_soln_scatter_model.method" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code text # _item_examples.case " Constrained scattering fitting of homology models" # save_ # save__pdbx_soln_scatter_model.software_list _item_description.description " A list of the software used in the modeeling" # _item.name "_pdbx_soln_scatter_model.software_list" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code text # _item_examples.case " INSIGHT II, HOMOLOGY, DISCOVERY, BIOPOLYMER, DELPHI" # save_ # save__pdbx_soln_scatter_model.software_author_list _item_description.description " A list of the software authors" # _item.name "_pdbx_soln_scatter_model.software_author_list" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code text # _item_examples.case " MSI" # save_ # save__pdbx_soln_scatter_model.entry_fitting_list _item_description.description ; A list of the entries used to fit the model to the scattering data ; # _item.name "_pdbx_soln_scatter_model.entry_fitting_list" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code text # _item_examples.case " PDB CODE 1HFI, 1HCC, 1HFH, 1VCC" # save_ # save__pdbx_soln_scatter_model.num_conformers_calculated _item_description.description " The number of model conformers calculated." # _item.name "_pdbx_soln_scatter_model.num_conformers_calculated" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_soln_scatter_model.num_conformers_submitted _item_description.description " The number of model conformers submitted in the entry" # _item.name "_pdbx_soln_scatter_model.num_conformers_submitted" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_soln_scatter_model.representative_conformer _item_description.description " The index of the representative conformer among the submitted conformers for the entry" # _item.name "_pdbx_soln_scatter_model.representative_conformer" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_soln_scatter_model.conformer_selection_criteria _item_description.description ; A description of the conformer selection criteria used. ; # _item.name "_pdbx_soln_scatter_model.conformer_selection_criteria" _item.category_id pdbx_soln_scatter_model _item.mandatory_code no # _item_type.code text # _item_examples.case ; The modelled scattering curves were assessed by calculation of the RG, RSX-1 and RXS-2 values in the same Q ranges used in the experimental Guinier fits. models were then ranked using a goodness-of-fit R-factor defined by analogy with protein crystallography and based on the experimental curves in the Q range extending to 1.4 nm-1. ; # save_ # save__chem_comp.pdbx_model_coordinates_details _item_description.description ; This data item provides additional details about the model coordinates in the component definition. ; # _item.name "_chem_comp.pdbx_model_coordinates_details" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # save_ # save__chem_comp.pdbx_model_coordinates_db_code _item_description.description ; This data item identifies the PDB database code from which the heavy atom model coordinates were obtained. ; # _item.name "_chem_comp.pdbx_model_coordinates_db_code" _item.category_id chem_comp _item.mandatory_code no # _item_type.code line # save_ # save__chem_comp.pdbx_ideal_coordinates_details _item_description.description ; This data item identifies the source of the ideal coordinates in the component definition. ; # _item.name "_chem_comp.pdbx_ideal_coordinates_details" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # save_ # save__chem_comp.pdbx_ideal_coordinates_missing_flag _item_description.description " This data item identifies if ideal coordinates are missing in this definition." # _item.name "_chem_comp.pdbx_ideal_coordinates_missing_flag" _item.category_id chem_comp _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail Y "ideal coordinates are not provided or incomplete" N "ideal coordinates are provided" # _item_default.value N # save_ # save__chem_comp.pdbx_model_coordinates_missing_flag _item_description.description " This data item identifies if model coordinates are missing in this definition." # _item.name "_chem_comp.pdbx_model_coordinates_missing_flag" _item.category_id chem_comp _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail Y "model coordinates are not provided or incomplete" N "model coordinates are provided" # _item_default.value N # save_ # save__chem_comp.pdbx_initial_date _item_description.description " Date component was added to database." # _item.name "_chem_comp.pdbx_initial_date" _item.category_id chem_comp _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_aliases.alias_name "_chem_comp.rcsb_initial_date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__chem_comp.pdbx_modified_date _item_description.description " Date component was last modified." # _item.name "_chem_comp.pdbx_modified_date" _item.category_id chem_comp _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_aliases.alias_name "_chem_comp.rcsb_modified_date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save__chem_comp_atom.pdbx_alt_atom_id _item_description.description ; An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group. ; # _item.name "_chem_comp_atom.pdbx_alt_atom_id" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code atcode # save_ # save__chem_comp_atom.pdbx_alt_comp_id _item_description.description ; An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group. ; # _item.name "_chem_comp_atom.pdbx_alt_comp_id" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code ucode # save_ # save__chem_comp_atom.pdbx_model_Cartn_x_ideal _item_description.description ; An alternative x component of the coordinates for this atom in this component specified as orthogonal angstroms. ; # _item.name "_chem_comp_atom.pdbx_model_Cartn_x_ideal" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code float # loop_ _item_dependent.dependent_name "_chem_comp_atom.pdbx_model_Cartn_y_ideal" "_chem_comp_atom.pdbx_model_Cartn_z_ideal" # _item_sub_category.id cartesian_coordinate # _item_units.code angstroms # save_ # save__chem_comp_atom.pdbx_model_Cartn_y_ideal _item_description.description ; An alternative y component of the coordinates for this atom in this component specified as orthogonal angstroms. ; # _item.name "_chem_comp_atom.pdbx_model_Cartn_y_ideal" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code float # loop_ _item_dependent.dependent_name "_chem_comp_atom.pdbx_model_Cartn_x_ideal" "_chem_comp_atom.pdbx_model_Cartn_z_ideal" # _item_sub_category.id cartesian_coordinate # _item_units.code angstroms # save_ # save__chem_comp_atom.pdbx_model_Cartn_z_ideal _item_description.description ; An alternative z component of the coordinates for this atom in this component specified as orthogonal angstroms. ; # _item.name "_chem_comp_atom.pdbx_model_Cartn_z_ideal" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code float # loop_ _item_dependent.dependent_name "_chem_comp_atom.pdbx_model_Cartn_x_ideal" "_chem_comp_atom.pdbx_model_Cartn_y_ideal" # _item_sub_category.id cartesian_coordinate # _item_units.code angstroms # save_ # save__chem_comp_atom.pdbx_stereo_config _item_description.description " The chiral configuration of the atom that is a chiral center." # _item.name "_chem_comp_atom.pdbx_stereo_config" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail R "rectus - right handed configuration" S "sinister - left handed configuration" N none # save_ # save__chem_comp_atom.pdbx_aromatic_flag _item_description.description " A flag indicating an aromatic atom." # _item.name "_chem_comp_atom.pdbx_aromatic_flag" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail Y "Yes - an aromatic atom" N "No - not an aromatic atom" # save_ # save__chem_comp_atom.pdbx_leaving_atom_flag _item_description.description " A flag indicating a leaving atom." # _item.name "_chem_comp_atom.pdbx_leaving_atom_flag" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail Y "Yes - a leaving atom" N "No - not a leaving atom" # save_ # save__chem_comp_bond.pdbx_stereo_config _item_description.description " Stereochemical configuration across a double bond." # _item.name "_chem_comp_bond.pdbx_stereo_config" _item.category_id chem_comp_bond _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail E "entgegen for opposite" Z "zusammen for together" N none # save_ # save__chem_comp_bond.pdbx_aromatic_flag _item_description.description " A flag indicating an aromatic bond." # _item.name "_chem_comp_bond.pdbx_aromatic_flag" _item.category_id chem_comp_bond _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail Y "Yes - an aromatic bond" N "No - not an aromatic bond" # save_ # save_pdbx_chem_comp_descriptor _category.description ; Data items in the CHEM_COMP_DESCRIPTOR category provide string descriptors of component chemical structure. ; _category.id pdbx_chem_comp_descriptor _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_descriptor.comp_id" "_pdbx_chem_comp_descriptor.type" "_pdbx_chem_comp_descriptor.program" "_pdbx_chem_comp_descriptor.program_version" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.descriptor _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version ATP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N SMILES OPENEYE 1.5.0 ; # save_ # save__pdbx_chem_comp_descriptor.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_chem_comp_descriptor.comp_id" _item.category_id pdbx_chem_comp_descriptor _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_descriptor.comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_chem_comp_descriptor.descriptor _item_description.description ; This data item contains the descriptor value for this component. ; # _item.name "_pdbx_chem_comp_descriptor.descriptor" _item.category_id pdbx_chem_comp_descriptor _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_chem_comp_descriptor.type _item_description.description " This data item contains the descriptor type." # _item.name "_pdbx_chem_comp_descriptor.type" _item.category_id pdbx_chem_comp_descriptor _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value _item_enumeration.detail SMILES_CANNONICAL deprecated SMILES_CANONICAL "Canonical SMILES descriptor" SMILES "SMILES descriptor" InChI "InChI descriptor" InChI_MAIN "InChI descriptor- main layer" InChI_MAIN_FORMULA "InChI descriptor- main layer - chemical formula sub-layer" InChI_MAIN_CONNECT "InChI descriptor- main layer - atom connection sub-layer" InChI_MAIN_HATOM "InChI descriptor- main layer - hydrogen atom sub-layer" InChI_CHARGE "InChI descriptor- charge layer" InChI_STEREO "InChI descriptor- stereochemical layer" InChI_ISOTOPE "InChI descriptor- isotopic layer" InChI_FIXEDH "InChI descriptor- fixed hydrogren layer" InChI_RECONNECT "InChI descriptor- reconnected layer" InChIKey "InChI descriptor- hash key form" # save_ # save__pdbx_chem_comp_descriptor.program _item_description.description ; This data item contains the name of the program or library used to compute the descriptor. ; # _item.name "_pdbx_chem_comp_descriptor.program" _item.category_id pdbx_chem_comp_descriptor _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case _item_examples.detail OPENEYE "OpenEye OECHEM library" CACTVS "CACTVS program library" DAYLIGHT "Daylight program library" OTHER "Other program or library" # save_ # save__pdbx_chem_comp_descriptor.program_version _item_description.description ; This data item contains the version of the program or library used to compute the descriptor. ; # _item.name "_pdbx_chem_comp_descriptor.program_version" _item.category_id pdbx_chem_comp_descriptor _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_chem_comp_descriptor.ordinal _item_description.description " Ordinal index for this category." # _item.name "_pdbx_chem_comp_descriptor.ordinal" _item.category_id pdbx_chem_comp_descriptor _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_chem_comp_identifier _category.description ; Data items in the CHEM_COMP_IDENTIFIER category provide identifiers for chemical components. ; _category.id pdbx_chem_comp_identifier _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_identifier.comp_id" "_pdbx_chem_comp_identifier.type" "_pdbx_chem_comp_identifier.program" "_pdbx_chem_comp_identifier.program_version" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.identifier _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version ATP "adenosine 5'-(tetrahydrogen triphosphate)" "SYSTEMATIC NAME" ACDLabs 10.04 ; # save_ # save__pdbx_chem_comp_identifier.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_chem_comp_identifier.comp_id" _item.category_id pdbx_chem_comp_identifier _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_identifier.comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_chem_comp_identifier.identifier _item_description.description ; This data item contains the identifier value for this component. ; # _item.name "_pdbx_chem_comp_identifier.identifier" _item.category_id pdbx_chem_comp_identifier _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_chem_comp_identifier.type _item_description.description " This data item contains the identifier type." # _item.name "_pdbx_chem_comp_identifier.type" _item.category_id pdbx_chem_comp_identifier _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "COMMON NAME" "Common chemical name" "SYSTEMATIC NAME" "Systematic chemical name" "CAS REGISTRY NUMBER" "Chemical Abstracts Registry Number" "PUBCHEM Identifier" "PubChem accession number" "MDL Identifier" "Molecular Design Limited Identifier" SYNONYM "Synonym chemical name" "CONDENSED IUPAC CARB SYMBOL" "Condensed IUPAC carbohydrate symbol" "IUPAC CARB SYMBOL" "IUPAC carbohydrate symbol" "SNFG CARB SYMBOL" "3D-SNFG carbohydrate symbol" "CONDENSED IUPAC CARBOHYDRATE SYMBOL" "Condensed IUPAC carbohydrate symbol" "IUPAC CARBOHYDRATE SYMBOL" "IUPAC carbohydrate symbol" "SNFG CARBOHYDRATE SYMBOL" "3D-SNFG carbohydrate symbol" # save_ # save__pdbx_chem_comp_identifier.program _item_description.description ; This data item contains the name of the program or library used to compute the identifier. ; # _item.name "_pdbx_chem_comp_identifier.program" _item.category_id pdbx_chem_comp_identifier _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case _item_examples.detail OPENEYE "OpenEye OECHEM program" DAYLIGHT "Daylight program library" ACD "Advanced Chemistry Development Naming Program" AUTONOM "Belstein AutoNom Naming Program" PUBCHEM_CID "Compound identifier" PUBCHEM_SID "Substance identifier" OTHER "Other program or library" NONE "Non-programmatic identifier" # save_ # save__pdbx_chem_comp_identifier.program_version _item_description.description ; This data item contains the version of the program or library used to compute the identifier. ; # _item.name "_pdbx_chem_comp_identifier.program_version" _item.category_id pdbx_chem_comp_identifier _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_chem_comp_identifier.ordinal _item_description.description " Ordinal index for this category." # _item.name "_pdbx_chem_comp_identifier.ordinal" _item.category_id pdbx_chem_comp_identifier _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_chem_comp_import _category.description ; Data items in the PDBX_CHEM_COMP_IMPORT category identify existing chemical components to be imported into the current component definition. Components in this list can be edited by instructions in categories pdbx_chem_comp_atom_edit and pdbx_chem_comp_bond_edit. ; _category.id pdbx_chem_comp_import _category.mandatory_code no # _category_key.name "_pdbx_chem_comp_import.comp_id" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_import.comp_id ATP ; # save_ # save__pdbx_chem_comp_import.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_chem_comp_import.comp_id" _item.category_id pdbx_chem_comp_import _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_import.comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save_pdbx_chem_comp_atom_edit _category.description ; Data items in the PDBX_CHEM_COMP_ATOM_EDIT category provide atom level editing instructions to be applied to imported chemical components. ; _category.id pdbx_chem_comp_atom_edit _category.mandatory_code no # _category_key.name "_pdbx_chem_comp_atom_edit.ordinal" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_atom_edit.ordinal _pdbx_chem_comp_atom_edit.comp_id _pdbx_chem_comp_atom_edit.edit_op _pdbx_chem_comp_atom_edit.atom_id 1 'LYS' DELETE 'HN2' ; # save_ # save__pdbx_chem_comp_atom_edit.ordinal _item_description.description " This data item uniquely identifies and orders each atom edit instruction." # _item.name "_pdbx_chem_comp_atom_edit.ordinal" _item.category_id pdbx_chem_comp_atom_edit _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_atom_edit.comp_id _item_description.description ; This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP category. ; # _item.name "_pdbx_chem_comp_atom_edit.comp_id" _item.category_id pdbx_chem_comp_atom_edit _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_atom_edit.comp_id" _item_linked.parent_name "_pdbx_chem_comp_import.comp_id" # save_ # save__pdbx_chem_comp_atom_edit.edit_op _item_description.description " The operation applied to the named imported component." # _item.name "_pdbx_chem_comp_atom_edit.edit_op" _item.category_id pdbx_chem_comp_atom_edit _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail RENAME "Rename the target atom to " DELETE "Remove the target atom from the component" ADD "Add the edit_atom_id with specified bond order to the component" CHARGE "Assign charge to edit_atom_id" PARTIAL_CHARGE "Assign partial charge to edit_atom_id" MODEL_CARTN_X "Assign model X Cartesian coordinate to edit_atom_id" MODEL_CARTN_Y "Assign model Y Cartesian coordinate to edit_atom_id" MODEL_CARTN_Z "Assign model Z Cartesian coordinate to edit_atom_id" STEREO_CONFIG "Stereochemical configuration" AROMATIC_FLAG "Aromatic flag" # save_ # save__pdbx_chem_comp_atom_edit.atom_id _item_description.description " The identifier for the target atom in imported component to be edited." # _item.name "_pdbx_chem_comp_atom_edit.atom_id" _item.category_id pdbx_chem_comp_atom_edit _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_chem_comp_atom_edit.edit_atom_id _item_description.description " The identifier for the edited atom in the generated component." # _item.name "_pdbx_chem_comp_atom_edit.edit_atom_id" _item.category_id pdbx_chem_comp_atom_edit _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_chem_comp_atom_edit.edit_atom_value _item_description.description " The value for the edited atomic property value in the generated component." # _item.name "_pdbx_chem_comp_atom_edit.edit_atom_value" _item.category_id pdbx_chem_comp_atom_edit _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_chem_comp_bond_edit _category.description ; Data items in the PDBX_CHEM_COMP_BOND_EDIT category provide bond level editing instructions to be applied to imported chemical components. ; _category.id pdbx_chem_comp_bond_edit _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_bond_edit.comp_id" "_pdbx_chem_comp_bond_edit.edit_op" "_pdbx_chem_comp_bond_edit.atom_id_1" "_pdbx_chem_comp_bond_edit.atom_id_2" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_bond_edit.ordinal _pdbx_chem_comp_bond_edit.comp_id _pdbx_chem_comp_bond_edit.edit_op _pdbx_chem_comp_bond_edit.atom_id_1 _pdbx_chem_comp_bond_edit.atom_id_2 1 'LYS' DELETE 'OXT' 'HXT' ; # save_ # save__pdbx_chem_comp_bond_edit.ordinal _item_description.description " This data item uniquely identifies and orders each bond edit instruction." # _item.name "_pdbx_chem_comp_bond_edit.ordinal" _item.category_id pdbx_chem_comp_bond_edit _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_bond_edit.comp_id _item_description.description ; This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP category. ; # _item.name "_pdbx_chem_comp_bond_edit.comp_id" _item.category_id pdbx_chem_comp_bond_edit _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_bond_edit.comp_id" _item_linked.parent_name "_pdbx_chem_comp_import.comp_id" # save_ # save__pdbx_chem_comp_bond_edit.edit_op _item_description.description " The operation or assignment applied to the named imported component." # _item.name "_pdbx_chem_comp_bond_edit.edit_op" _item.category_id pdbx_chem_comp_bond_edit _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail DELETE "Remove the target atom from the component" ADD "Add the edit_atom_id to the component" VALUE_ORDER "Bond order" VALUE_DIST "Bond distance" STEREO_CONFIG "Stereochemical configuration" AROMATIC_FLAG "Aromatic flag" # save_ # save__pdbx_chem_comp_bond_edit.atom_id_1 _item_description.description ; The identifier for the first atom in the target bond in imported component. ; # _item.name "_pdbx_chem_comp_bond_edit.atom_id_1" _item.category_id pdbx_chem_comp_bond_edit _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_chem_comp_bond_edit.atom_id_2 _item_description.description ; The identifier for the second atom in the target bond in imported component. ; # _item.name "_pdbx_chem_comp_bond_edit.atom_id_2" _item.category_id pdbx_chem_comp_bond_edit _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_chem_comp_bond_edit.edit_bond_value _item_description.description " The value for the edited bond property value in the generated component." # _item.name "_pdbx_chem_comp_bond_edit.edit_bond_value" _item.category_id pdbx_chem_comp_bond_edit _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_chem_comp_audit _category.description ; Data items in the PDBX_CHEM_COMP_AUDIT category records the status and tracking information for this component. ; _category.id pdbx_chem_comp_audit _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_audit.comp_id" "_pdbx_chem_comp_audit.date" "_pdbx_chem_comp_audit.action_type" # loop_ _category_group.id inclusive_group chem_comp_group chem_comp_dictionary_group pdbx_group audit_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.annotator ATP 2007-12-01 RCSB 'Create componenet' JY ATP 2008-10-03 RCSB 'Modify leaving atom flag' CS ATP 2009-07-03 RCSB 'Modify synonyms' MZ ; # save_ # save__pdbx_chem_comp_audit.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_chem_comp_audit.comp_id" _item.category_id pdbx_chem_comp_audit _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_audit.comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_chem_comp_audit.date _item_description.description " The date associated with this audit record." # _item.name "_pdbx_chem_comp_audit.date" _item.category_id pdbx_chem_comp_audit _item.mandatory_code yes # _item_type.code yyyy-mm-dd # save_ # save__pdbx_chem_comp_audit.annotator _item_description.description " The initials of the annotator creating of modifying the component." # _item.name "_pdbx_chem_comp_audit.annotator" _item.category_id pdbx_chem_comp_audit _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case JO SJ KB # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_chem_comp_audit.annotator" # save_ # save__pdbx_chem_comp_audit.processing_site _item_description.description " An identifier for the wwPDB site creating or modifying the component." # _item.name "_pdbx_chem_comp_audit.processing_site" _item.category_id pdbx_chem_comp_audit _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case RCSB PDBE PDBJ BMRB PDBC # save_ # save__pdbx_chem_comp_audit.details _item_description.description " Additional details decribing this change." # _item.name "_pdbx_chem_comp_audit.details" _item.category_id pdbx_chem_comp_audit _item.mandatory_code no # _item_type.code text # _item_examples.case "Added C14 as a leaving atom." # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_chem_comp_audit.details" # save_ # save__pdbx_chem_comp_audit.action_type _item_description.description " The action associated with this audit record." # _item.name "_pdbx_chem_comp_audit.action_type" _item.category_id pdbx_chem_comp_audit _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "Create component" . "Modify name" . "Modify formula" . "Modify synonyms" . "Modify linking type" . "Modify internal type" . "Modify parent residue" . "Modify processing site" . "Modify subcomponent list" . "Modify one letter code" . "Modify model coordinates code" . "Modify formal charge" . "Modify atom id" . "Modify charge" . "Modify aromatic_flag" . "Modify leaving atom flag" . "Modify component atom id" . "Modify component comp_id" . "Modify value order" . "Modify descriptor" . "Modify identifier" . "Modify coordinates" . "Modify backbone" . "Other modification" . "Obsolete component" . "Initial release" . # save_ # save__chem_comp.pdbx_release_status _item_description.description " This data item holds the current release status for the component." # _item.name "_chem_comp.pdbx_release_status" _item.category_id chem_comp _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail REL Released HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" OBS "Component defintion has been obsoleted and replaced by another entry" DEL "Component definition has been deleted" REF_ONLY "Component definition is provided for reference only and will not be used in released entries." # save_ # save_pdbx_validate_close_contact _category.description ; Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the atoms within the entry that are in close contact with regard the distances expected from either covalent bonding or closest approach by van der Waals contacts. Contacts within the asymmetric unit are considered. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstroms is used. ; _category.id pdbx_validate_close_contact _category.mandatory_code no # _category_key.name "_pdbx_validate_close_contact.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_close_contact.id _pdbx_validate_close_contact.PDB_model_num _pdbx_validate_close_contact.auth_atom_id_1 _pdbx_validate_close_contact.auth_asym_id_1 _pdbx_validate_close_contact.auth_comp_id_1 _pdbx_validate_close_contact.auth_seq_id_1 _pdbx_validate_close_contact.PDB_ins_code_1 _pdbx_validate_close_contact.label_alt_id_1 _pdbx_validate_close_contact.auth_atom_id_2 _pdbx_validate_close_contact.auth_asym_id_2 _pdbx_validate_close_contact.auth_comp_id_2 _pdbx_validate_close_contact.auth_seq_id_2 _pdbx_validate_close_contact.PDB_ins_code_2 _pdbx_validate_close_contact.label_alt_id_2 _pdbx_validate_close_contact.dist 1 1 . B VAL 36 . . . B ARG 108 . . 2.16 2 1 . B ARG 108 . . . B VAL 36 . . 2.16 ; # _pdbx_category_description.id pdbx_validate_close_contact _pdbx_category_description.description "Atoms involved in a close contact. Format is ATOM (RESIDUE_NAME RESIDUE_NUMBER CHAIN_ID), e.g., OG (SER 195 A)." # save_ # save__pdbx_validate_close_contact.id _item_description.description ; The value of _pdbx_validate_close_contact.id must uniquely identify each item in the PDBX_VALIDATE_CLOSE_CONTACT list. This is an integer serial number. ; # _item.name "_pdbx_validate_close_contact.id" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_close_contact.PDB_model_num _item_description.description " The model number for the given contact" # _item.name "_pdbx_validate_close_contact.PDB_model_num" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_close_contact.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_close_contact.auth_asym_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.auth_asym_id_1" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_close_contact.auth_atom_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.auth_atom_id_1" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_close_contact.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_close_contact.auth_comp_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.auth_comp_id_1" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_close_contact.auth_seq_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.auth_seq_id_1" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_close_contact.auth_atom_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.auth_atom_id_2" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_close_contact.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_close_contact.auth_asym_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.auth_asym_id_2" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_close_contact.auth_comp_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.auth_comp_id_2" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_close_contact.auth_seq_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.auth_seq_id_2" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_close_contact.PDB_ins_code_1 _item_description.description ; Optional identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.PDB_ins_code_1" _item.category_id pdbx_validate_close_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_close_contact.PDB_ins_code_2 _item_description.description ; Optional identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.PDB_ins_code_2" _item.category_id pdbx_validate_close_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_close_contact.label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atoms that define the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.label_alt_id_1" _item.mandatory_code no _item.category_id pdbx_validate_close_contact # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_close_contact.label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atoms that define the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_close_contact.label_alt_id_2" _item.mandatory_code no _item.category_id pdbx_validate_close_contact # _item_type.code code # _item_linked.child_name "_pdbx_validate_close_contact.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_close_contact.symm_as_xyz_1 _item_description.description ; The symmetry of the first of the two atoms define the close contact. The Symmetry equivalent position is given in the 'xyz' representation. ; # _item.name "_pdbx_validate_close_contact.symm_as_xyz_1" _item.category_id pdbx_validate_close_contact _item.mandatory_code no # _item_default.value x,y,z # _item_type.code line # save_ # save__pdbx_validate_close_contact.symm_as_xyz_2 _item_description.description ; The symmetry of the second of the two atoms define the close contact. The Symmetry equivalent position is given in the 'xyz' representation. ; # _item.name "_pdbx_validate_close_contact.symm_as_xyz_2" _item.category_id pdbx_validate_close_contact _item.mandatory_code no # _item_default.value x,y,z # _item_type.code line # save_ # save__pdbx_validate_close_contact.dist _item_description.description " The value of the close contact for the two atoms defined." # _item.name "_pdbx_validate_close_contact.dist" _item.category_id pdbx_validate_close_contact _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save_pdbx_validate_symm_contact _category.description ; Data items in the PDBX_VALIDATE_SYMM_CONTACT category list the atoms within the entry that are in close contact with regard the distances expected from either covalent bonding or closest approach by van der Waals contacts. Contacts with for symmetry related contacts are considered. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstrom is used. ; _category.id pdbx_validate_symm_contact _category.mandatory_code no # _category_key.name "_pdbx_validate_symm_contact.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _pdbx_category_description.id pdbx_validate_symm_contact _pdbx_category_description.description "Atoms involved in a symmetry related close contact. Format is ATOM (RESIDUE_NAME RESIDUE_NUMBER CHAIN_ID), e.g., OG (SER 195 A)." # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_symm_contact.id _pdbx_validate_symm_contact.PDB_model_num _pdbx_validate_symm_contact.auth_atom_id_1 _pdbx_validate_symm_contact.auth_asym_id_1 _pdbx_validate_symm_contact.auth_comp_id_1 _pdbx_validate_symm_contact.auth_seq_id_1 _pdbx_validate_symm_contact.PDB_ins_code_1 _pdbx_validate_symm_contact.label_alt_id_1 _pdbx_validate_symm_contact.site_symmetry_1 _pdbx_validate_symm_contact.auth_atom_id_2 _pdbx_validate_symm_contact.auth_asym_id_2 _pdbx_validate_symm_contact.auth_comp_id_2 _pdbx_validate_symm_contact.auth_seq_id_2 _pdbx_validate_symm_contact.PDB_ins_code_2 _pdbx_validate_symm_contact.label_alt_id_2 _pdbx_validate_symm_contact.site_symmetry_2 _pdbx_validate_symm_contact.dist 1 1 O . HOH 70 . . 1555 O . HOH 70 . . 7555 2.05 ; # save_ # save__pdbx_validate_symm_contact.id _item_description.description ; The value of _pdbx_validate_symm_contact.id must uniquely identify each item in the PDBX_VALIDATE_SYMM_CONTACT list. This is an integer serial number. ; # _item.name "_pdbx_validate_symm_contact.id" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_symm_contact.PDB_model_num _item_description.description " The model number for the given angle" # _item.name "_pdbx_validate_symm_contact.PDB_model_num" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_symm_contact.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_symm_contact.auth_asym_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.auth_asym_id_1" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_symm_contact.auth_atom_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.auth_atom_id_1" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_symm_contact.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_symm_contact.auth_comp_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.auth_comp_id_1" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_symm_contact.auth_seq_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.auth_seq_id_1" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_symm_contact.auth_atom_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.auth_atom_id_2" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_symm_contact.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_symm_contact.auth_asym_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.auth_asym_id_2" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_symm_contact.auth_comp_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.auth_comp_id_2" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_symm_contact.auth_seq_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.auth_seq_id_2" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_symm_contact.PDB_ins_code_1 _item_description.description ; Optional identifier of the first of the two atom sites that define the close contact. ; # _item.name "_pdbx_validate_symm_contact.PDB_ins_code_1" _item.category_id pdbx_validate_symm_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_symm_contact.PDB_ins_code_2 _item_description.description ; Optional identifier of the second of the two atom sites that define the close contact. ; # _item.name "_pdbx_validate_symm_contact.PDB_ins_code_2" _item.category_id pdbx_validate_symm_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_symm_contact.label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atoms that define the close contact. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.label_alt_id_1" _item.mandatory_code no _item.category_id pdbx_validate_symm_contact # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_symm_contact.label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atoms that define the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_symm_contact.label_alt_id_2" _item.mandatory_code no _item.category_id pdbx_validate_symm_contact # _item_type.code code # _item_linked.child_name "_pdbx_validate_symm_contact.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_symm_contact.site_symmetry_1 _item_description.description ; The symmetry of the first of the two atoms define the close contact. Symmetry defined in ORTEP style of 555 equal to unit cell with translations +-1 from 555 as 000 ; # _item.name "_pdbx_validate_symm_contact.site_symmetry_1" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_default.value 1555 # _item_type.code line # save_ # save__pdbx_validate_symm_contact.site_symmetry_2 _item_description.description ; The symmetry of the second of the two atoms define the close contact. Symmetry defined in ORTEP style of 555 equal to unit cell with translations +-1 from 555 as 000 ; # _item.name "_pdbx_validate_symm_contact.site_symmetry_2" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_default.value 1555 # _item_type.code line # save_ # save__pdbx_validate_symm_contact.dist _item_description.description " The value of the close contact for the two atoms defined." # _item.name "_pdbx_validate_symm_contact.dist" _item.category_id pdbx_validate_symm_contact _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save_pdbx_validate_rmsd_bond _category.description ; Data items in the PDBX_VALIDATE_RMSD_BOND category list the covalent bonds that have values which deviate from expected values by more than 6*rmsd. ; _category.id pdbx_validate_rmsd_bond _category.mandatory_code no # _category_key.name "_pdbx_validate_rmsd_bond.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_rmsd_bond.id _pdbx_validate_rmsd_bond.PDB_model_num _pdbx_validate_rmsd_bond.auth_asym_id_1 _pdbx_validate_rmsd_bond.auth_atom_id_1 _pdbx_validate_rmsd_bond.auth_comp_id_1 _pdbx_validate_rmsd_bond.auth_seq_id_1 _pdbx_validate_rmsd_bond.PDB_ins_code_1 _pdbx_validate_rmsd_bond.label_alt_id_1 _pdbx_validate_rmsd_bond.auth_asym_id_2 _pdbx_validate_rmsd_bond.auth_atom_id_2 _pdbx_validate_rmsd_bond.auth_comp_id_2 _pdbx_validate_rmsd_bond.auth_seq_id_2 _pdbx_validate_rmsd_bond.PDB_ins_code_2 _pdbx_validate_rmsd_bond.label_alt_id_2 _pdbx_validate_rmsd_bond.bond_deviation _pdbx_validate_rmsd_bond.bond_value _pdbx_validate_rmsd_bond.linker_flag 1 0 A CD LYS 152 . . A CE LYS 152 . . -0.372 1.136 N 2 0 A CG GLU 166 . . A CD GLU 166 . . -0.622 0.893 N ; # save_ # save__pdbx_validate_rmsd_bond.id _item_description.description ; The value of _pdbx_validate_rmsd_bond.id must uniquely identify each item in the PDBX_VALIDATE_RMSD_BOND list. This is an integer serial number. ; # _item.name "_pdbx_validate_rmsd_bond.id" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_rmsd_bond.PDB_model_num _item_description.description " The model number for the given bond" # _item.name "_pdbx_validate_rmsd_bond.PDB_model_num" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_rmsd_bond.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_rmsd_bond.auth_asym_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.auth_asym_id_1" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_rmsd_bond.auth_atom_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.auth_atom_id_1" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_rmsd_bond.auth_comp_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.auth_comp_id_1" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_rmsd_bond.auth_seq_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.auth_seq_id_1" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_rmsd_bond.auth_atom_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.auth_atom_id_2" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_rmsd_bond.auth_asym_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.auth_asym_id_2" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_rmsd_bond.auth_comp_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.auth_comp_id_2" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_rmsd_bond.auth_seq_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.auth_seq_id_2" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_rmsd_bond.PDB_ins_code_1 _item_description.description ; Optional identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.PDB_ins_code_1" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_rmsd_bond.PDB_ins_code_2 _item_description.description ; Optional identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.PDB_ins_code_2" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_rmsd_bond.label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atoms that define the covalent bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.label_alt_id_1" _item.mandatory_code no _item.category_id pdbx_validate_rmsd_bond # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_rmsd_bond.label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atoms that define the covalent bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_bond.label_alt_id_2" _item.mandatory_code no _item.category_id pdbx_validate_rmsd_bond # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_bond.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_rmsd_bond.bond_deviation _item_description.description ; The value of the deviation from ideal for the defined covalent bond for the two atoms defined. ; # _item.name "_pdbx_validate_rmsd_bond.bond_deviation" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_validate_rmsd_bond.bond_value _item_description.description " The value of the bond length" # _item.name "_pdbx_validate_rmsd_bond.bond_value" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # save_ # save__pdbx_validate_rmsd_bond.bond_target_value _item_description.description " The target value of the bond length" # _item.name "_pdbx_validate_rmsd_bond.bond_target_value" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # save_ # save__pdbx_validate_rmsd_bond.bond_standard_deviation _item_description.description " The uncertaintiy in target value of the bond length expressed as a standard deviation." # _item.name "_pdbx_validate_rmsd_bond.bond_standard_deviation" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # save_ # save__pdbx_validate_rmsd_bond.linker_flag _item_description.description " A flag to indicate if the bond is between two residues" # _item.name "_pdbx_validate_rmsd_bond.linker_flag" _item.category_id pdbx_validate_rmsd_bond _item.mandatory_code no # _item_type.code uline # _item_default.value N # save_ # save_pdbx_validate_rmsd_angle _category.description ; Data items in the PDBX_VALIDATE_RMSD_ANGLE category list the covalent bond angles found in an entry that have values which deviate from expected values by more than 6*rmsd for the particular entry from the expected standard value ; _category.id pdbx_validate_rmsd_angle _category.mandatory_code no # _category_key.name "_pdbx_validate_rmsd_angle.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_rmsd_angle.id _pdbx_validate_rmsd_angle.PDB_model_num _pdbx_validate_rmsd_angle.auth_asym_id_1 _pdbx_validate_rmsd_angle.auth_atom_id_1 _pdbx_validate_rmsd_angle.auth_comp_id_1 _pdbx_validate_rmsd_angle.auth_seq_id_1 _pdbx_validate_rmsd_angle.PDB_ins_code_1 _pdbx_validate_rmsd_angle.label_alt_id_1 _pdbx_validate_rmsd_angle.auth_asym_id_2 _pdbx_validate_rmsd_angle.auth_atom_id_2 _pdbx_validate_rmsd_angle.auth_comp_id_2 _pdbx_validate_rmsd_angle.auth_seq_id_2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 _pdbx_validate_rmsd_angle.label_alt_id_2 _pdbx_validate_rmsd_angle.auth_asym_id_3 _pdbx_validate_rmsd_angle.auth_atom_id_3 _pdbx_validate_rmsd_angle.auth_comp_id_3 _pdbx_validate_rmsd_angle.auth_seq_id_3 _pdbx_validate_rmsd_angle.PDB_ins_code_3 _pdbx_validate_rmsd_angle.label_alt_id_3 _pdbx_validate_rmsd_angle.angle_deviation _pdbx_validate_rmsd_angle.angle_value _pdbx_validate_rmsd_angle.linker_flag 1 0 A NE ARG 35 . . A CZ ARG 35 . . A NH2 ARG 35 . . -3.14 117.16 N 2 0 A CB GLU 166 . . A CG GLU 166 . . A CD GLU 166 . . 34.68 148.88 N ; # save_ # save__pdbx_validate_rmsd_angle.id _item_description.description ; The value of _pdbx_validate_rmsd_angle.id must uniquely identify each item in the PDBX_VALIDATE_RMSD_ANGLE list. This is an integer serial number. ; # _item.name "_pdbx_validate_rmsd_angle.id" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_rmsd_angle.PDB_model_num _item_description.description " The model number for the given angle" # _item.name "_pdbx_validate_rmsd_angle.PDB_model_num" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_rmsd_angle.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_rmsd_angle.auth_asym_id_1 _item_description.description ; Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_asym_id_1" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_rmsd_angle.auth_atom_id_1 _item_description.description ; Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_atom_id_1" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_rmsd_angle.auth_comp_id_1 _item_description.description ; Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_comp_id_1" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_rmsd_angle.auth_seq_id_1 _item_description.description ; Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_seq_id_1" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_rmsd_angle.auth_atom_id_2 _item_description.description ; Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_atom_id_2" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_rmsd_angle.auth_asym_id_2 _item_description.description ; identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_asym_id_2" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_rmsd_angle.auth_comp_id_2 _item_description.description ; Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_comp_id_2" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_rmsd_angle.auth_seq_id_2 _item_description.description ; Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_seq_id_2" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_rmsd_angle.auth_atom_id_3 _item_description.description ; Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_atom_id_3" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_atom_id_3" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_rmsd_angle.auth_asym_id_3 _item_description.description ; Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_asym_id_3" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_asym_id_3" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_rmsd_angle.auth_comp_id_3 _item_description.description ; Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_comp_id_3" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_comp_id_3" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_rmsd_angle.auth_seq_id_3 _item_description.description ; Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.auth_seq_id_3" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.auth_seq_id_3" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_rmsd_angle.PDB_ins_code_1 _item_description.description ; Optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.PDB_ins_code_1" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_rmsd_angle.PDB_ins_code_2 _item_description.description ; Optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.PDB_ins_code_2" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_rmsd_angle.PDB_ins_code_3 _item_description.description ; Optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.PDB_ins_code_3" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.PDB_ins_code_3" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_rmsd_angle.label_alt_id_1 _item_description.description ; An optional identifier of the first of the three atoms that define the covalent angle. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.label_alt_id_1" _item.mandatory_code no _item.category_id pdbx_validate_rmsd_angle # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_rmsd_angle.label_alt_id_2 _item_description.description ; An optional identifier of the second of the three atoms that define the covalent angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.label_alt_id_2" _item.mandatory_code no _item.category_id pdbx_validate_rmsd_angle # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_rmsd_angle.label_alt_id_3 _item_description.description ; An optional identifier of the third of the three atoms that define the covalent angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_rmsd_angle.label_alt_id_3" _item.mandatory_code no _item.category_id pdbx_validate_rmsd_angle # _item_type.code code # _item_linked.child_name "_pdbx_validate_rmsd_angle.label_alt_id_3" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_rmsd_angle.angle_deviation _item_description.description ; Value of the deviation (in degrees) from 6*REBI for the angle bounded by the three sites from the expected dictionary value. ; # _item.name "_pdbx_validate_rmsd_angle.angle_deviation" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # save_ # save__pdbx_validate_rmsd_angle.angle_value _item_description.description " The value of the bond angle" # _item.name "_pdbx_validate_rmsd_angle.angle_value" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__pdbx_validate_rmsd_angle.angle_target_value _item_description.description " The target value of the bond angle" # _item.name "_pdbx_validate_rmsd_angle.angle_target_value" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__pdbx_validate_rmsd_angle.angle_standard_deviation _item_description.description " The uncertainty in the target value of the bond angle expressed as a standard deviation." # _item.name "_pdbx_validate_rmsd_angle.angle_standard_deviation" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code no # _item_type.code float # _item_units.code degrees # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # save_ # save__pdbx_validate_rmsd_angle.linker_flag _item_description.description " A flag to indicate if the angle is between two residues" # _item.name "_pdbx_validate_rmsd_angle.linker_flag" _item.category_id pdbx_validate_rmsd_angle _item.mandatory_code no # _item_type.code uline # _item_default.value N # save_ # save_pdbx_validate_torsion _category.description ; Data items in the PDBX_VALIDATE_TORSION category list the residues with torsion angles outside the expected ramachandran regions ; _category.id pdbx_validate_torsion _category.mandatory_code no # _category_key.name "_pdbx_validate_torsion.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 SER A 12 . -64.75 2.02 2 1 THR A 22 . -116.30 61.44 ; # save_ # save__pdbx_validate_torsion.id _item_description.description ; The value of _pdbx_validate_torsion.id must uniquely identify each item in the PDBX_VALIDATE_TORSION list. This is an integer serial number. ; # _item.name "_pdbx_validate_torsion.id" _item.category_id pdbx_validate_torsion _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_torsion.PDB_model_num _item_description.description ; The model number for the given residue This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_validate_torsion.PDB_model_num" _item.category_id pdbx_validate_torsion _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_torsion.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_torsion.auth_asym_id _item_description.description ; Part of the identifier of the residue This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_torsion.auth_asym_id" _item.category_id pdbx_validate_torsion _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_torsion.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_torsion.auth_comp_id _item_description.description ; Part of the identifier of the residue This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_torsion.auth_comp_id" _item.category_id pdbx_validate_torsion _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_torsion.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_torsion.auth_seq_id _item_description.description ; Part of the identifier of the residue This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_torsion.auth_seq_id" _item.category_id pdbx_validate_torsion _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_torsion.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_torsion.PDB_ins_code _item_description.description ; Optional identifier of the residue This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_torsion.PDB_ins_code" _item.category_id pdbx_validate_torsion _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_torsion.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_torsion.label_alt_id _item_description.description ; Optional identifier of the residue This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_torsion.label_alt_id" _item.category_id pdbx_validate_torsion _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_torsion.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_torsion.phi _item_description.description ; The Phi value that for the residue that lies outside normal limits (in combination with the Psi value) with regards to the rammachandran plot ; # _item.name "_pdbx_validate_torsion.phi" _item.category_id pdbx_validate_torsion _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_type.code float # _item_units.code degrees # _pdbx_item_description.name "_pdbx_validate_torsion.phi" _pdbx_item_description.description "Phi torsion angle (in degrees) of the amino acid residue that is outside of expected Ramachandran regions" # save_ # save__pdbx_validate_torsion.psi _item_description.description ; The Psi value that for the residue that lies outside normal limits (in combination with the Phi value) with regards to the rammachandran plot ; # _item.name "_pdbx_validate_torsion.psi" _item.category_id pdbx_validate_torsion _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_type.code float # _item_units.code degrees # _pdbx_item_description.name "_pdbx_validate_torsion.psi" _pdbx_item_description.description "Psi torsion angle (in degrees) of the amino acid residue that is outside of expected Ramachandran regions" # save_ # save_pdbx_validate_peptide_omega _category.description ; Data items in the PDBX_VALIDATE_PEPTIDE_OMEGA category list the residues that contain peptide bonds deviate significantly from both cis and trans conformation. cis bonds, if any, are listed on cispep records. trans is defined as 180 +/- 30 and cis is defined as 0 +/- 30 degrees. ; _category.id pdbx_validate_peptide_omega _category.mandatory_code no # _category_key.name "_pdbx_validate_peptide_omega.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_peptide_omega.id _pdbx_validate_peptide_omega.PDB_model_num _pdbx_validate_peptide_omega.auth_comp_id_1 _pdbx_validate_peptide_omega.auth_asym_id_1 _pdbx_validate_peptide_omega.auth_seq_id_1 _pdbx_validate_peptide_omega.PDB_ins_code_1 _pdbx_validate_peptide_omega.label_alt_id_1 _pdbx_validate_peptide_omega.auth_comp_id_2 _pdbx_validate_peptide_omega.auth_asym_id_2 _pdbx_validate_peptide_omega.auth_seq_id_2 _pdbx_validate_peptide_omega.PDB_ins_code_2 _pdbx_validate_peptide_omega.label_alt_id_2 _pdbx_validate_peptide_omega.omega 1 0 A ASP 414 . . A ARG 413 . . 147.84 2 0 B ASN 289 . . B ALA 288 . . -39.12 ; # save_ # save__pdbx_validate_peptide_omega.id _item_description.description ; The value of _pdbx_validate_peptide_omega.id must uniquely identify each item in the PDBX_VALIDATE_PEPTIDE_OMEGA list. This is an integer serial number. ; # _item.name "_pdbx_validate_peptide_omega.id" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_peptide_omega.PDB_model_num _item_description.description ; The model number for the given residue This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.PDB_model_num" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_peptide_omega.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_peptide_omega.auth_asym_id_1 _item_description.description ; Part of the identifier of the first residue in the bond This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.auth_asym_id_1" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_peptide_omega.auth_asym_id_2 _item_description.description ; Part of the identifier of the second residue in the bond This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.auth_asym_id_2" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_peptide_omega.auth_comp_id_1 _item_description.description ; Part of the identifier of the first residue in the bond This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.auth_comp_id_1" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_peptide_omega.auth_comp_id_2 _item_description.description ; Part of the identifier of the second residue in the bond This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.auth_comp_id_2" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_peptide_omega.auth_seq_id_1 _item_description.description ; Part of the identifier of the first residue in the bond This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.auth_seq_id_1" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_peptide_omega.auth_seq_id_2 _item_description.description ; Part of the identifier of the second residue in the bond This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.auth_seq_id_2" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_peptide_omega.PDB_ins_code_1 _item_description.description ; Optional identifier of the first residue in the bond This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.PDB_ins_code_1" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_peptide_omega.PDB_ins_code_2 _item_description.description ; Optional identifier of the second residue in the bond This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.PDB_ins_code_2" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_peptide_omega.label_alt_id_1 _item_description.description ; Optional identifier of the first residue in the torsion angle This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.label_alt_id_1" _item.mandatory_code no _item.category_id pdbx_validate_peptide_omega # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_peptide_omega.label_alt_id_2 _item_description.description ; Optional identifier of the second residue in the torsion angle This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_peptide_omega.label_alt_id_2" _item.mandatory_code no _item.category_id pdbx_validate_peptide_omega # _item_type.code code # _item_linked.child_name "_pdbx_validate_peptide_omega.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_peptide_omega.omega _item_description.description ; The value of the OMEGA angle for the peptide linkage between the two defined residues ; # _item.name "_pdbx_validate_peptide_omega.omega" _item.category_id pdbx_validate_peptide_omega _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_type.code float # _item_units.code degrees # save_ # save_pdbx_validate_chiral _category.description ; Data items in the PDBX_VALIDATE_CHIRAL category list the residues that contain unexpected configuration of chiral centers. IMPROPER HA N C CB chirality CA IMPROPER HB1 HB2 CA CG stereo CB as this number approaches (+) or (-) 180.0, then the error in predicting the true chirality of the center increases. Improper dihedrals are a measure of the chirality/planarity of the structure at a specific atom. Values around -35 or +35 are expected for chiral atoms, and values around 0 for planar atoms. HERE improper C---N----CA---CB done expected answer is around -120 mean -122.52 D-amino acid is +120.0 ; _category.id pdbx_validate_chiral _category.mandatory_code no # _category_key.name "_pdbx_validate_chiral.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_chiral.id _pdbx_validate_chiral.PDB_model_num _pdbx_validate_chiral.auth_comp_id _pdbx_validate_chiral.auth_asym_id _pdbx_validate_chiral.auth_seq_id _pdbx_validate_chiral.PDB_ins_code _pdbx_validate_chiral.details _pdbx_validate_chiral.omega 1 0 B ASP 405 . ALPHA-CARBON 150.48 ; # save_ # save__pdbx_validate_chiral.id _item_description.description ; The value of _pdbx_validate_chiral.id must uniquely identify each item in the PDBX_VALIDATE_CHIRAL list. This is an integer serial number. ; # _item.name "_pdbx_validate_chiral.id" _item.category_id pdbx_validate_chiral _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_chiral.PDB_model_num _item_description.description ; The model number for the given residue This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_validate_chiral.PDB_model_num" _item.category_id pdbx_validate_chiral _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_chiral.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_chiral.auth_asym_id _item_description.description ; Part of the identifier of the residue This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_chiral.auth_asym_id" _item.category_id pdbx_validate_chiral _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_chiral.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_chiral.auth_atom_id _item_description.description ; Part of the identifier of the residue This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_chiral.auth_atom_id" _item.category_id pdbx_validate_chiral _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_chiral.auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_chiral.label_alt_id _item_description.description ; Part of the identifier of the residue This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_chiral.label_alt_id" _item.category_id pdbx_validate_chiral _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_chiral.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_chiral.auth_comp_id _item_description.description ; Part of the identifier of the residue This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_chiral.auth_comp_id" _item.category_id pdbx_validate_chiral _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_chiral.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_chiral.auth_seq_id _item_description.description ; Part of the identifier of the residue This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_chiral.auth_seq_id" _item.category_id pdbx_validate_chiral _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_chiral.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_chiral.PDB_ins_code _item_description.description ; Optional identifier of the residue This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_chiral.PDB_ins_code" _item.category_id pdbx_validate_chiral _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_chiral.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_chiral.omega _item_description.description ; The value of the OMEGA angle for the peptide linkage between the two defined residues ; # _item.name "_pdbx_validate_chiral.omega" _item.category_id pdbx_validate_chiral _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_type.code float # _item_units.code degrees # _pdbx_item_description.name "_pdbx_validate_chiral.omega" _pdbx_item_description.description "The omega angle (in degrees) of the residue containing improper chirality." # save_ # save__pdbx_validate_chiral.details _item_description.description " A description of the outlier angle e.g. ALPHA-CARBON" # _item.name "_pdbx_validate_chiral.details" _item.category_id pdbx_validate_chiral _item.mandatory_code no # _item_type.code line # _pdbx_item_description.name "_pdbx_validate_chiral.details" _pdbx_item_description.description "Description of the nature of the improper chirality" # save_ # save_pdbx_validate_planes _category.description ; Data items in the PDBX_VALIDATE_PLANES category list the residues that contain unexpected deviations from planes centers. ; _category.id pdbx_validate_planes _category.mandatory_code no # _category_key.name "_pdbx_validate_planes.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_planes.id _pdbx_validate_planes.PDB_model_num _pdbx_validate_planes.auth_comp_id _pdbx_validate_planes.auth_asym_id _pdbx_validate_planes.auth_seq_id _pdbx_validate_planes.PDB_ins_code _pdbx_validate_planes.rmsd _pdbx_validate_planes.type 1 1 DG A 3 . 0.068 'SIDE CHAIN' 2 1 DT A 4 . 0.198 'SIDE CHAIN' 3 1 DC A 8 . 0.090 'SIDE CHAIN' ; # save_ # save__pdbx_validate_planes.id _item_description.description ; The value of _pdbx_validate_planes.id must uniquely identify each item in the PDBX_VALIDATE_PLANES list. This is an integer serial number. ; # _item.name "_pdbx_validate_planes.id" _item.category_id pdbx_validate_planes _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_planes.PDB_model_num _item_description.description ; The model number for the given angle This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes.PDB_model_num" _item.category_id pdbx_validate_planes _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_planes.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_planes.auth_asym_id _item_description.description ; Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes.auth_asym_id" _item.category_id pdbx_validate_planes _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_planes.auth_comp_id _item_description.description ; Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes.auth_comp_id" _item.category_id pdbx_validate_planes _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_planes.auth_seq_id _item_description.description ; Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes.auth_seq_id" _item.category_id pdbx_validate_planes _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_planes.PDB_ins_code _item_description.description ; Optional identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes.PDB_ins_code" _item.category_id pdbx_validate_planes _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_planes.label_alt_id _item_description.description ; Optional identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes.label_alt_id" _item.category_id pdbx_validate_planes _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_planes.rmsd _item_description.description ; The value of the overall deviation from ideal plane for the atoms defining the plane. ; # _item.name "_pdbx_validate_planes.rmsd" _item.category_id pdbx_validate_planes _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms_squared # save_ # save__pdbx_validate_planes.type _item_description.description " The type of plane - MAIN CHAIN or SIDE CHAIN atoms" # _item.name "_pdbx_validate_planes.type" _item.category_id pdbx_validate_planes _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value _item_enumeration.detail MAIN_CHAIN deprecated SIDE_CHAIN deprecated "MAIN CHAIN" . "SIDE CHAIN" . # save_ # save_pdbx_validate_planes_atom _category.description ; Data items in the PDBX_VALIDATE_PLANES_ATOM category list the residues that contain unexpected deviations from planes centers. ; _category.id pdbx_validate_planes_atom _category.mandatory_code no # _category_key.name "_pdbx_validate_planes_atom.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_planes_atom.plane_id _pdbx_validate_planes_atom.id _pdbx_validate_planes_atom.PDB_model_num _pdbx_validate_planes_atom.auth_asym_id _pdbx_validate_planes_atom.auth_comp_id _pdbx_validate_planes_atom.auth_seq_id _pdbx_validate_planes_atom.PDB_ins_code _pdbx_validate_planes_atom.auth_atom_id _pdbx_validate_planes_atom.atom_deviation 1 1 1 DG A 3 . N1 0.003 1 2 1 DG A 3 . C2 0.011 1 3 1 DG A 3 . N2 0.074 1 4 1 DG A 3 . N3 0.005 1 5 1 DG A 3 . C4 0.010 1 6 1 DG A 3 . C5 0.029 1 7 1 DG A 3 . C6 0.039 1 8 1 DG A 3 . O6 0.074 1 9 1 DG A 3 . N7 0.050 1 10 1 DG A 3 . C8 0.129 1 11 1 DG A 3 . N9 0.033 1 12 1 DG A 3 . C1' 0.147 2 1 1 DT A 4 . N1 0.069 ; # save_ # save__pdbx_validate_planes_atom.plane_id _item_description.description ; A pointer to _pdbx_validate_planes.id This is an integer serial number. ; # _item.name "_pdbx_validate_planes_atom.plane_id" _item.category_id pdbx_validate_planes_atom _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_planes_atom.plane_id" _item_linked.parent_name "_pdbx_validate_planes.id" # save_ # save__pdbx_validate_planes_atom.id _item_description.description ; The value of _pdbx_validate_planes_atom.id must uniquely identify each item in the PDBX_VALIDATE_PLANES_ATOM list. This is an integer serial number. ; # _item.name "_pdbx_validate_planes_atom.id" _item.category_id pdbx_validate_planes_atom _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_planes_atom.PDB_model_num _item_description.description ; The model number for an atom site defining the plane This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes_atom.PDB_model_num" _item.category_id pdbx_validate_planes_atom _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_planes_atom.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_planes_atom.auth_asym_id _item_description.description ; Part of the identifier of an atom site that defines the plane This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes_atom.auth_asym_id" _item.category_id pdbx_validate_planes_atom _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes_atom.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_planes_atom.auth_comp_id _item_description.description ; Part of the identifier of an atom site that defines the plane This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes_atom.auth_comp_id" _item.category_id pdbx_validate_planes_atom _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes_atom.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_planes_atom.auth_seq_id _item_description.description ; Part of the identifier of an atom site that defines the plane This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes_atom.auth_seq_id" _item.category_id pdbx_validate_planes_atom _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes_atom.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_planes_atom.PDB_ins_code _item_description.description " Optional identifier of an atom site that defines the plane" # _item.name "_pdbx_validate_planes_atom.PDB_ins_code" _item.category_id pdbx_validate_planes_atom _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_planes_atom.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_planes_atom.auth_atom_id _item_description.description ; Part of the identifier of an atom site that defines the plane This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_planes_atom.auth_atom_id" _item.category_id pdbx_validate_planes_atom _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_planes_atom.auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_planes_atom.atom_deviation _item_description.description " The deviation from the plane per atom" # _item.name "_pdbx_validate_planes_atom.atom_deviation" _item.category_id pdbx_validate_planes_atom _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms_squared # save_ # save_pdbx_validate_main_chain_plane _category.description ; Data items in the PDBX_VALIDATE_MAIN_CHAIN_PLANE category list the residues that contain unexpected deviations from planes for main chain atoms as defined by the improper torsion angle describing planarity: PLANARITY = C(i-1) - CA(i-1) - N(i) - O(i-1) ==> planar < 5 as a pseudo torsion ; _category.id pdbx_validate_main_chain_plane _category.mandatory_code no # _category_key.name "_pdbx_validate_main_chain_plane.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_main_chain_plane.id _pdbx_validate_main_chain_plane.PDB_model_num _pdbx_validate_main_chain_plane.auth_comp_id _pdbx_validate_main_chain_plane.auth_asym_id _pdbx_validate_main_chain_plane.auth_seq_id _pdbx_validate_main_chain_plane.PDB_ins_code _pdbx_validate_main_chain_plane.improper_torsion_angle 1 0 TRP G 20 . 29.901 2 0 TRP G 21 . -42.450 ; # save_ # save__pdbx_validate_main_chain_plane.id _item_description.description ; The value of _pdbx_validate_main_chain_plane.id must uniquely identify each item in the PDBX_VALIDATE_MAIN_CHAIN_PLANE list. This is an integer serial number. ; # _item.name "_pdbx_validate_main_chain_plane.id" _item.category_id pdbx_validate_main_chain_plane _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_main_chain_plane.PDB_model_num _item_description.description ; The model number for the residue in which the plane is calculated This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_validate_main_chain_plane.PDB_model_num" _item.category_id pdbx_validate_main_chain_plane _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_main_chain_plane.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_main_chain_plane.auth_asym_id _item_description.description ; Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_main_chain_plane.auth_asym_id" _item.category_id pdbx_validate_main_chain_plane _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_main_chain_plane.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_main_chain_plane.auth_comp_id _item_description.description ; Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_main_chain_plane.auth_comp_id" _item.category_id pdbx_validate_main_chain_plane _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_main_chain_plane.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_main_chain_plane.auth_seq_id _item_description.description ; Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_main_chain_plane.auth_seq_id" _item.category_id pdbx_validate_main_chain_plane _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_main_chain_plane.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_main_chain_plane.PDB_ins_code _item_description.description ; Optional identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_main_chain_plane.PDB_ins_code" _item.category_id pdbx_validate_main_chain_plane _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_main_chain_plane.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_main_chain_plane.label_alt_id _item_description.description ; Optional identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_main_chain_plane.label_alt_id" _item.category_id pdbx_validate_main_chain_plane _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_main_chain_plane.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_main_chain_plane.improper_torsion_angle _item_description.description " The value for the torsion angle C(i-1) - CA(i-1) - N(i) - O(i-1)" # _item.name "_pdbx_validate_main_chain_plane.improper_torsion_angle" _item.category_id pdbx_validate_main_chain_plane _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # save_ # save_pdbx_struct_conn_angle _category.description ; Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles in connections between portions of the structure. ; _category.id pdbx_struct_conn_angle _category.mandatory_code no # _category_key.name "_pdbx_struct_conn_angle.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 PDB entry 2v8d ; _category_examples.case ; loop_ _pdbx_struct_conn_angle.id _pdbx_struct_conn_angle.ptnr1_label_comp_id _pdbx_struct_conn_angle.ptnr1_label_asym_id _pdbx_struct_conn_angle.ptnr1_label_seq_id _pdbx_struct_conn_angle.ptnr1_PDB_ins_code _pdbx_struct_conn_angle.ptnr1_label_atom_id _pdbx_struct_conn_angle.ptnr2_label_comp_id _pdbx_struct_conn_angle.ptnr2_label_asym_id _pdbx_struct_conn_angle.ptnr2_label_seq_id _pdbx_struct_conn_angle.ptnr2_label_atom_id _pdbx_struct_conn_angle.ptnr2_PDB_ins_code _pdbx_struct_conn_angle.ptnr3_label_comp_id _pdbx_struct_conn_angle.ptnr3_label_asym_id _pdbx_struct_conn_angle.ptnr3_label_seq_id _pdbx_struct_conn_angle.ptnr3_label_atom_id _pdbx_struct_conn_angle.ptnr3_PDB_ins_code _pdbx_struct_conn_angle.value 1 ASP A 125 . OD ZN A 500 . ZN HIS A 114 . NE 104.7 2 ASP A 125 . OD ZN A 500 . ZN HIS A 226 . NE 91.3 3 HIS A 114 . NE ZN A 500 . ZN HIS A 226 . NE 120.6 4 ASP A 125 . OD ZN A 500 . ZN HOH A 2041 . O 172.5 5 HIS A 114 . NE ZN A 500 . ZN HOH A 2041 . O 80.0 6 HIS A 226 . NE ZN A 500 . ZN HOH A 2041 . O 91.3 7 ASP A 125 . OD ZN A 500 . ZN HOH A 3001 . O 76.9 8 HIS A 114 . NE ZN A 500 . ZN HOH A 3001 . O 112.3 9 HIS A 226 . NE ZN A 500 . ZN HOH A 3001 . O 127.0 10 HOH A 2041 . O ZN A 500 . ZN HOH A 3001 . O 95.9 11 ASP A 125 . OD ZN A 501 . ZN GLU A 160 . OE 89.8 12 ASP A 125 . OD ZN A 501 . ZN HOH A 3001 . O 95.5 13 GLU A 160 . OE ZN A 501 . ZN HOH A 3001 . O 109.4 14 ASP A 125 . OD ZN A 501 . ZN HIS A 421 . NE 90.4 15 GLU A 160 . OE ZN A 501 . ZN HIS A 421 . NE 111.3 16 HOH A 3001 . O ZN A 501 . ZN HIS A 421 . NE 138.9 17 HOH B 3001 . O ZN B 500 . ZN HIS B 114 . NE 106.4 18 HOH B 3001 . O ZN B 500 . ZN ASP B 125 . OD 100.5 19 HIS B 114 . NE ZN B 500 . ZN ASP B 125 . OD 115.6 20 HOH B 3001 . O ZN B 500 . ZN HIS B 226 . NE 123.2 21 HIS B 114 . NE ZN B 500 . ZN HIS B 226 . NE 123.2 22 ASP B 125 . OD ZN B 500 . ZN HIS B 226 . NE 82.7 23 GLU B 160 . OE ZN B 501 . ZN ASP B 125 . OD 148.6 ; # save_ # save__pdbx_struct_conn_angle.id _item_description.description ; The value of _pdbx_struct_conn_angle.id must uniquely identify a record in the PDBX_STRUCT_CONN_ANGLE list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_struct_conn_angle.id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_conn_angle.ptnr1_label_alt_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_label_alt_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_label_asym_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_label_asym_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_label_atom_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_label_atom_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_label_comp_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_label_comp_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_label_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_label_seq_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_auth_asym_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_auth_asym_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_auth_atom_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_auth_atom_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_auth_comp_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_auth_comp_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_auth_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_auth_seq_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_conn_angle.ptnr1_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom specified by _pdbx_struct_conn_angle.ptnr1_label* to generate the first partner in the structure angle. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_symmetry" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code symop # _item_examples.case 7_645 _item_examples.detail "7th symm. posn.; +a on x; -b on y" # save_ # save__pdbx_struct_conn_angle.ptnr2_label_alt_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_label_alt_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_label_asym_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_label_asym_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_label_atom_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_label_atom_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_label_comp_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_label_comp_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_label_seq_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_label_seq_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_auth_asym_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_auth_asym_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_auth_atom_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_auth_atom_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_auth_comp_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_auth_comp_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_auth_seq_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_auth_seq_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_conn_angle.ptnr2_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom specified by _pdbx_struct_conn_angle.ptnr2_label* to generate the second partner in the structure angle. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_symmetry" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code symop # save_ # save__pdbx_struct_conn_angle.ptnr1_PDB_ins_code _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr1_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_struct_conn_angle.ptnr1_auth_alt_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr1_auth_alt_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_conn_angle.ptnr2_PDB_ins_code _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr2_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_struct_conn_angle.ptnr2_auth_alt_id _item_description.description ; A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr2_auth_alt_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_conn_angle.ptnr3_auth_alt_id _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_auth_alt_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_conn_angle.ptnr3_auth_asym_id _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_auth_asym_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_auth_atom_id _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_auth_atom_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_auth_comp_id _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_auth_comp_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_PDB_ins_code _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_struct_conn_angle.ptnr3_auth_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_auth_seq_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_label_alt_id _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_label_alt_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_label_asym_id _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_label_asym_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_label_atom_id _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_label_atom_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_label_comp_id _item_description.description ; A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_label_comp_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_label_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_label_seq_id" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_conn_angle.ptnr3_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_struct_conn_angle.ptnr3_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom specified by _pdbx_struct_conn_angle.ptnr3_label* to generate the first partner in the structure angle. ; # _item.name "_pdbx_struct_conn_angle.ptnr3_symmetry" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_type.code symop # _item_examples.case 7_645 _item_examples.detail "7th symm. posn.; +a on x; -b on y" # save_ # save__pdbx_struct_conn_angle.value _item_description.description ; Angle in degrees defined by the three sites _pdbx_struct_conn_angle.ptnr1_label_atom_id, _pdbx_struct_conn_angle.ptnr2_label_atom_id _pdbx_struct_conn_angle.ptnr3_label_atom_id ; # _item.name "_pdbx_struct_conn_angle.value" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_related.related_name "_geom_angle.value_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # save_ # save__pdbx_struct_conn_angle.value_esd _item_description.description ; The standard uncertainty (estimated standard deviation) of _pdbx_struct_conn_angle.value ; # _item.name "_pdbx_struct_conn_angle.value_esd" _item.category_id pdbx_struct_conn_angle _item.mandatory_code no # _item_related.related_name "_pdbx_struct_conn_angle.value" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # save_ # save_pdbx_unobs_or_zero_occ_residues _category.description ; Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the residues within the entry that are not observed or have zero occupancy. ; _category.id pdbx_unobs_or_zero_occ_residues _category.mandatory_code no # _category_key.name "_pdbx_unobs_or_zero_occ_residues.id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code 1 Y 1 1 B VAL 36 . 2 Y 1 1 B ARG 108 . 3 N 1 1 D PPI 438 . # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; # save_ # save__pdbx_unobs_or_zero_occ_residues.id _item_description.description ; The value of _pdbx_unobs_or_zero_occ_residues.id must uniquely identify each item in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES list. This is an integer serial number. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.id" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_unobs_or_zero_occ_residues.polymer_flag _item_description.description ; The value of polymer flag indicates whether the unobserved or zero occupancy residue is part of a polymer chain or not ; # _item.name "_pdbx_unobs_or_zero_occ_residues.polymer_flag" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value Y N # save_ # save__pdbx_unobs_or_zero_occ_residues.occupancy_flag _item_description.description ; The value of occupancy flag indicates whether the residue is unobserved (= 1) or the coordinates have an occupancy of zero (=0) ; # _item.name "_pdbx_unobs_or_zero_occ_residues.occupancy_flag" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code yes # _item_type.code int # loop_ _item_enumeration.value 1 0 # save_ # save__pdbx_unobs_or_zero_occ_residues.PDB_model_num _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.PDB_model_num" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_unobs_or_zero_occ_residues.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_unobs_or_zero_occ_residues.auth_asym_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.auth_asym_id" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_unobs_or_zero_occ_residues.auth_comp_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.auth_comp_id" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_unobs_or_zero_occ_residues.auth_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_unobs_or_zero_occ_residues.auth_seq_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.auth_seq_id" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_unobs_or_zero_occ_residues.PDB_ins_code _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.PDB_ins_code" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_unobs_or_zero_occ_residues.label_asym_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.label_asym_id" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_unobs_or_zero_occ_residues.label_asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__pdbx_unobs_or_zero_occ_residues.label_comp_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.label_comp_id" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_unobs_or_zero_occ_residues.label_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_unobs_or_zero_occ_residues.label_seq_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_residues.label_seq_id" _item.category_id pdbx_unobs_or_zero_occ_residues _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_unobs_or_zero_occ_atoms _category.description ; Data items in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS category list the atoms within the entry that are either unobserved or have zero occupancy/ ; _category.id pdbx_unobs_or_zero_occ_atoms _category.mandatory_code no # _category_key.name "_pdbx_unobs_or_zero_occ_atoms.id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id 1 Y 1 1 ARG A 412 . CG . 2 Y 1 1 ARG A 412 . CD . 3 Y 1 1 ARG A 412 . NE . 4 Y 1 1 ARG A 412 . CZ . 5 Y 1 1 ARG A 412 . NH1 . 6 Y 1 1 ARG A 412 . NH2 . # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; # save_ # save__pdbx_unobs_or_zero_occ_atoms.id _item_description.description ; The value of _pdbx_unobs_or_zero_occ_atoms.id must uniquely identify each item in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS list. This is an integer serial number. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_unobs_or_zero_occ_atoms.polymer_flag _item_description.description ; The value of polymer flag indicates whether the unobserved or zero occupancy atom is part of a polymer chain ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.polymer_flag" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value Y N # save_ # save__pdbx_unobs_or_zero_occ_atoms.occupancy_flag _item_description.description ; The value of occupancy flag indicates whether the atom is either unobserved (=1) or has zero occupancy (=0) ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.occupancy_flag" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code yes # _item_type.code int # loop_ _item_enumeration.value 1 0 # save_ # save__pdbx_unobs_or_zero_occ_atoms.PDB_model_num _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_unobs_or_zero_occ_atoms.auth_asym_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.auth_asym_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_unobs_or_zero_occ_atoms.auth_atom_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.auth_atom_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_unobs_or_zero_occ_atoms.auth_comp_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.auth_comp_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_unobs_or_zero_occ_atoms.auth_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_unobs_or_zero_occ_atoms.auth_seq_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.auth_seq_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_unobs_or_zero_occ_atoms.label_alt_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.label_alt_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_unobs_or_zero_occ_atoms.label_atom_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.label_atom_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code no # _item_type.code atcode # save_ # save__pdbx_unobs_or_zero_occ_atoms.label_asym_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.label_asym_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_unobs_or_zero_occ_atoms.label_asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__pdbx_unobs_or_zero_occ_atoms.label_comp_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.label_comp_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_unobs_or_zero_occ_atoms.label_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_unobs_or_zero_occ_atoms.label_seq_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_unobs_or_zero_occ_atoms.label_seq_id" _item.category_id pdbx_unobs_or_zero_occ_atoms _item.mandatory_code no # _item_type.code int # save_ # save__atom_site.pdbx_tls_group_id _item_description.description ; The TLS group to which the atom position is assigned. The TLS group is defined in category pdbx_refine_tls. This item is a reference to _pdbx_refine_tls.id. ; # _item.name "_atom_site.pdbx_tls_group_id" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site.pdbx_tls_group_id" _item_linked.parent_name "_pdbx_refine_tls.id" # save_ # save__atom_site.pdbx_ncs_dom_id _item_description.description ; The NCS domain to which the atom position is assigned. The NCS group is defined in category struct_ncs_dom. This item is a reference to _struct_ncs_dom.id. ; # _item.name "_atom_site.pdbx_ncs_dom_id" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_atom_site.pdbx_ncs_dom_id" _item_linked.parent_name "_struct_ncs_dom.id" # save_ # save__pdbx_struct_assembly.method_details _item_description.description ; Provides details of the method used to determine or compute the assembly. ; # _item.name "_pdbx_struct_assembly.method_details" _item.category_id pdbx_struct_assembly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_assembly.oligomeric_details _item_description.description " Provides the details of the oligomeric state of the assembly." # _item.name "_pdbx_struct_assembly.oligomeric_details" _item.category_id pdbx_struct_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case monomer octameric tetradecameric eicosameric 21-meric 60-meric 180-meric helical # _pdbx_item_description.name "_pdbx_struct_assembly.oligomeric_details" _pdbx_item_description.description "Enter the oligomeric state of your system. You may select unknown if you have no biophysical evidence to support any choice." # save_ # save__pdbx_struct_assembly.oligomeric_count _item_description.description " The number of polymer molecules in the assembly." # _item.name "_pdbx_struct_assembly.oligomeric_count" _item.category_id pdbx_struct_assembly _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_entry_details _category.description ; Data items in the PDBX_ENTRY_DETAILS category provide additional details about this entry. ; _category.id pdbx_entry_details _category.mandatory_code no # _category_key.name "_pdbx_entry_details.entry_id" # loop_ _category_group.id inclusive_group entry_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; _pdbx_entry_details.entry_id 1ABC _pdbx_entry_details.nonpolymer_details ;Inhibitor VX4A in this entry adopts a highly strained conformation about C32 inorder to fit into the cleft about the active site. ; ; # save_ # save__pdbx_entry_details.entry_id _item_description.description " This item identifies the entry. This is a reference to _entry.id." # _item.name "_pdbx_entry_details.entry_id" _item.category_id pdbx_entry_details _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_entry_details.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__pdbx_entry_details.nonpolymer_details _item_description.description " Additional details about the non-polymer components in this entry." # _item.name "_pdbx_entry_details.nonpolymer_details" _item.category_id pdbx_entry_details _item.mandatory_code no # _item_type.code text # _pdbx_item_description.name "_pdbx_entry_details.nonpolymer_details" _pdbx_item_description.description "Provide any additional information pertinent to the identity and three-dimensional structure of the ligand" # save_ # save__pdbx_entry_details.sequence_details _item_description.description ; Additional details about the sequence or sequence database correspondences for this entry. ; # _item.name "_pdbx_entry_details.sequence_details" _item.category_id pdbx_entry_details _item.mandatory_code no # _item_type.code text # _pdbx_item_description.name "_pdbx_entry_details.sequence_details" _pdbx_item_description.description "Details regarding any polymeric sequence in this entry. Any information not otherwise covered by other data items should be entered here." # save_ # save__pdbx_entry_details.compound_details _item_description.description " Additional details about the macromolecular compounds in this entry." # _item.name "_pdbx_entry_details.compound_details" _item.category_id pdbx_entry_details _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entry_details.source_details _item_description.description ; Additional details about the source and taxonomy of the macromolecular components in this entry. ; # _item.name "_pdbx_entry_details.source_details" _item.category_id pdbx_entry_details _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entry_details.has_ligand_of_interest _item_description.description ; A flag to indicate if author has indicated that there are any or no ligands that are the focus of research. ; # _item.name "_pdbx_entry_details.has_ligand_of_interest" _item.category_id pdbx_entry_details _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail Y "Ligand of interest present" N "No ligands of interest present" # _item_examples.case Y # save_ # save__chem_comp.pdbx_processing_site _item_description.description ; This data item identifies the deposition site that processed this chemical component defintion. ; # _item.name "_chem_comp.pdbx_processing_site" _item.category_id chem_comp _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value PDBE EBI PDBJ PDBC RCSB # save_ # save_pdbx_struct_mod_residue _category.description ; Data items in the PDBX_STRUCT_MOD_RESIDUE category list the modified polymer components in the entry and provide some details describing the nature of the modification. ; _category.id pdbx_struct_mod_residue _category.mandatory_code no # _category_key.name "_pdbx_struct_mod_residue.id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_struct_mod_residue.id _pdbx_struct_mod_residue.auth_asym_id _pdbx_struct_mod_residue.auth_seq_id _pdbx_struct_mod_residue.auth_comp_id _pdbx_struct_mod_residue.PDB_ins_code _pdbx_struct_mod_residue.parent_comp_id _pdbx_struct_mod_residue.details 1 A 66 CRW . ALA "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE" 2 A 66 CRW . SER "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE" 3 A 66 CRW . GLY "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE" # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; # save_ # save__pdbx_struct_mod_residue.id _item_description.description ; The value of _pdbx_struct_mod_residue.id must uniquely identify each item in the PDBX_STRUCT_MOD_RESIDUE list. This is an integer serial number. ; # _item.name "_pdbx_struct_mod_residue.id" _item.category_id pdbx_struct_mod_residue _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_mod_residue.PDB_model_num _item_description.description ; Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_struct_mod_residue.PDB_model_num" _item.category_id pdbx_struct_mod_residue _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_mod_residue.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_struct_mod_residue.auth_asym_id _item_description.description ; Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_mod_residue.auth_asym_id" _item.category_id pdbx_struct_mod_residue _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_mod_residue.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_mod_residue.auth_comp_id _item_description.description ; Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_mod_residue.auth_comp_id" _item.category_id pdbx_struct_mod_residue _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_mod_residue.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_mod_residue.auth_seq_id _item_description.description ; Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_mod_residue.auth_seq_id" _item.category_id pdbx_struct_mod_residue _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_mod_residue.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_mod_residue.PDB_ins_code _item_description.description ; Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_struct_mod_residue.PDB_ins_code" _item.category_id pdbx_struct_mod_residue _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_mod_residue.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_struct_mod_residue.label_asym_id _item_description.description ; Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_mod_residue.label_asym_id" _item.category_id pdbx_struct_mod_residue _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_mod_residue.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_mod_residue.label_comp_id _item_description.description ; Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_mod_residue.label_comp_id" _item.category_id pdbx_struct_mod_residue _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_mod_residue.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_struct_mod_residue.label_seq_id _item_description.description ; Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_mod_residue.label_seq_id" _item.category_id pdbx_struct_mod_residue _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_mod_residue.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_struct_mod_residue.parent_comp_id _item_description.description " The parent component identifier for this modified polymer component." # _item.name "_pdbx_struct_mod_residue.parent_comp_id" _item.category_id pdbx_struct_mod_residue _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_mod_residue.details _item_description.description " Details of the modification for this polymer component." # _item.name "_pdbx_struct_mod_residue.details" _item.category_id pdbx_struct_mod_residue _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_struct_ref_seq_insertion _category.description ; Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category annotate insertions in the sequence of the entity described in the referenced database entry. ; _category.id pdbx_struct_ref_seq_insertion _category.mandatory_code no # _category_key.name "_pdbx_struct_ref_seq_insertion.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_struct_ref_seq_insertion.id _pdbx_struct_ref_seq_insertion.comp_id _pdbx_struct_ref_seq_insertion.asym_id _pdbx_struct_ref_seq_insertion.seq_id _pdbx_struct_ref_seq_insertion.auth_asym_id _pdbx_struct_ref_seq_insertion.auth_seq_id _pdbx_struct_ref_seq_insertion.PDB_ins_code _pdbx_struct_ref_seq_insertion.db_name _pdbx_struct_ref_seq_insertion.db_code _pdbx_struct_ref_seq_insertion.details 1 GLY A 102 A 104 . UNP P00752 'INSERTION' 2 TRP A 103 A 105 . UNP P00752 'INSERTION' ; # save_ # save__pdbx_struct_ref_seq_insertion.id _item_description.description ; The value of _pdbx_struct_ref_seq_insertion.id must uniquely identify a record in the PDBX_STRUCT_REF_SEQ_INSERTION list. ; # _item.name "_pdbx_struct_ref_seq_insertion.id" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_ref_seq_insertion.comp_id _item_description.description ; Part of the identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.mon_id in the PDBX_POLY_SEQ_SCHEME category. ; # _item.name "_pdbx_struct_ref_seq_insertion.comp_id" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code yes # _item_type.code ucode # _item_linked.parent_name "_pdbx_poly_seq_scheme.mon_id" _item_linked.child_name "_pdbx_struct_ref_seq_insertion.comp_id" # save_ # save__pdbx_struct_ref_seq_insertion.asym_id _item_description.description ; Part of the identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the PDBX_POLY_SEQ_SCHEME category. ; # _item.name "_pdbx_struct_ref_seq_insertion.asym_id" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_pdbx_poly_seq_scheme.asym_id" _item_linked.child_name "_pdbx_struct_ref_seq_insertion.asym_id" # save_ # save__pdbx_struct_ref_seq_insertion.auth_asym_id _item_description.description ; Part of the author identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.pdb_strand_id in the PDBX_POLY_SEQ_SCHEME category. ; # _item.name "_pdbx_struct_ref_seq_insertion.auth_asym_id" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_strand_id" _item_linked.child_name "_pdbx_struct_ref_seq_insertion.auth_asym_id" # save_ # save__pdbx_struct_ref_seq_insertion.auth_seq_id _item_description.description ; Part of the author identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.auth_seq_num in the PDBX_POLY_SEQ_SCHEME category. ; # _item.name "_pdbx_struct_ref_seq_insertion.auth_seq_id" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_pdbx_poly_seq_scheme.auth_seq_num" _item_linked.child_name "_pdbx_struct_ref_seq_insertion.auth_seq_id" # save_ # save__pdbx_struct_ref_seq_insertion.seq_id _item_description.description ; Part of the author identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.seq_id in the PDBX_POLY_SEQ_SCHEME category. ; # _item.name "_pdbx_struct_ref_seq_insertion.seq_id" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code yes # _item_type.code int # _item_linked.parent_name "_pdbx_poly_seq_scheme.seq_id" _item_linked.child_name "_pdbx_struct_ref_seq_insertion.seq_id" # save_ # save__pdbx_struct_ref_seq_insertion.PDB_ins_code _item_description.description ; Part of the author identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.pdb_ins_code in the PDBX_POLY_SEQ_SCHEME category. ; # _item.name "_pdbx_struct_ref_seq_insertion.PDB_ins_code" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code no # _item_type.code code # _item_linked.parent_name "_pdbx_poly_seq_scheme.pdb_ins_code" _item_linked.child_name "_pdbx_struct_ref_seq_insertion.PDB_ins_code" # save_ # save__pdbx_struct_ref_seq_insertion.details _item_description.description " A description of any special aspects of the insertion" # _item.name "_pdbx_struct_ref_seq_insertion.details" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_ref_seq_insertion.db_code _item_description.description ; The code for this entity or biological unit or for a closely related entity or biological unit in the named database. ; # _item.name "_pdbx_struct_ref_seq_insertion.db_code" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_struct_ref_seq_insertion.db_name _item_description.description ; The name of the database containing reference information about this entity or biological unit. ; # _item.name "_pdbx_struct_ref_seq_insertion.db_name" _item.category_id pdbx_struct_ref_seq_insertion _item.mandatory_code yes # _item_type.code line # save_ # save_pdbx_struct_ref_seq_deletion _category.description ; Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category annotate deletions in the sequence of the entity described in the referenced database entry. ; _category.id pdbx_struct_ref_seq_deletion _category.mandatory_code no # _category_key.name "_pdbx_struct_ref_seq_deletion.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_struct_ref_seq_deletion.id _pdbx_struct_ref_seq_deletion.details _pdbx_struct_ref_seq_deletion.asym_id _pdbx_struct_ref_seq_deletion.comp_id _pdbx_struct_ref_seq_deletion.db_seq_id _pdbx_struct_ref_seq_deletion.db_code _pdbx_struct_ref_seq_deletion.db_name 1 . A LEU 23 P15456 UNP 1 . A THR 24 P15456 UNP 1 . A GLN 25 P15456 UNP ; # save_ # save__pdbx_struct_ref_seq_deletion.id _item_description.description ; The value of _pdbx_struct_ref_seq_deletion.id must uniquely identify a record in the PDBX_STRUCT_REF_SEQ_DELETION list. ; # _item.name "_pdbx_struct_ref_seq_deletion.id" _item.category_id pdbx_struct_ref_seq_deletion _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_ref_seq_deletion.details _item_description.description " A description of any special aspects of the deletion" # _item.name "_pdbx_struct_ref_seq_deletion.details" _item.category_id pdbx_struct_ref_seq_deletion _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_ref_seq_deletion.asym_id _item_description.description ; Identifies the polymer entity instance in this entry corresponding to the reference sequence in which the deletion is specified. This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the PDBX_POLY_SEQ_SCHEME category. ; # _item.name "_pdbx_struct_ref_seq_deletion.asym_id" _item.category_id pdbx_struct_ref_seq_deletion _item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_pdbx_poly_seq_scheme.asym_id" _item_linked.child_name "_pdbx_struct_ref_seq_deletion.asym_id" # save_ # save__pdbx_struct_ref_seq_deletion.comp_id _item_description.description ; The monomer name found at this position in the referenced database entry. ; # _item.name "_pdbx_struct_ref_seq_deletion.comp_id" _item.category_id pdbx_struct_ref_seq_deletion _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_struct_ref_seq_deletion.db_seq_id _item_description.description ; This data item is the database sequence numbering of the deleted residue ; # _item.name "_pdbx_struct_ref_seq_deletion.db_seq_id" _item.category_id pdbx_struct_ref_seq_deletion _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_ref_seq_deletion.db_code _item_description.description ; The code for this entity or biological unit or for a closely related entity or biological unit in the named database. ; # _item.name "_pdbx_struct_ref_seq_deletion.db_code" _item.category_id pdbx_struct_ref_seq_deletion _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_struct_ref_seq_deletion.db_name _item_description.description ; The name of the database containing reference information about this entity or biological unit. ; # _item.name "_pdbx_struct_ref_seq_deletion.db_name" _item.category_id pdbx_struct_ref_seq_deletion _item.mandatory_code yes # _item_type.code line # save_ # save_pdbx_remediation_atom_site_mapping _category.description ; Data items in the PDBX_REMEDIATION_ATOM_SITE_MAPPING category records mapping information between selected molecular entities that have been chemically redefined. The prior and current atom nomenclature is tabulated in this category. ; _category.id pdbx_remediation_atom_site_mapping _category.mandatory_code no # _category_key.name "_pdbx_remediation_atom_site_mapping.id" # loop_ _category_group.id inclusive_group atom_group pdbx_group # _category_examples.detail ; Example component QUA ; _category_examples.case ; loop_ _pdbx_remediation_atom_site_mapping.id _pdbx_remediation_atom_site_mapping.group_PDB _pdbx_remediation_atom_site_mapping.pdbx_align _pdbx_remediation_atom_site_mapping.label_atom_id _pdbx_remediation_atom_site_mapping.label_comp_id _pdbx_remediation_atom_site_mapping.label_asym_id _pdbx_remediation_atom_site_mapping.label_seq_id _pdbx_remediation_atom_site_mapping.label_alt_id _pdbx_remediation_atom_site_mapping.PDB_ins_code _pdbx_remediation_atom_site_mapping.pre_group_PDB _pdbx_remediation_atom_site_mapping.pre_pdbx_align _pdbx_remediation_atom_site_mapping.pre_auth_atom_id _pdbx_remediation_atom_site_mapping.pre_auth_comp_id _pdbx_remediation_atom_site_mapping.pre_auth_asym_id _pdbx_remediation_atom_site_mapping.pre_auth_seq_id _pdbx_remediation_atom_site_mapping.pre_auth_alt_id _pdbx_remediation_atom_site_mapping.pre_PDB_ins_code _pdbx_remediation_atom_site_mapping.auth_atom_id _pdbx_remediation_atom_site_mapping.auth_comp_id _pdbx_remediation_atom_site_mapping.auth_asym_id _pdbx_remediation_atom_site_mapping.auth_seq_id _pdbx_remediation_atom_site_mapping.auth_alt_id 1 HETATM 1 O12 QUA C 0 . . HETATM 1 O12 QUA C 7 . . O12 QUA C 7 . 2 HETATM 1 C11 QUA C 0 . . HETATM 1 C11 QUA C 7 . . C11 QUA C 7 . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_remediation_atom_site_mapping # save_ # save__pdbx_remediation_atom_site_mapping.id _item_description.description ; The value of pdbx_remediation_atom_site_mapping.id must uniquely identify a record in the PDBX_REMEDIATION_ATOM_SITE_MAPPING list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_remediation_atom_site_mapping.id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_remediation_atom_site_mapping.group_PDB _item_description.description " The PDB group of atoms to which the atom site belongs." # _item.name "_pdbx_remediation_atom_site_mapping.group_PDB" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value ATOM HETATM # save_ # save__pdbx_remediation_atom_site_mapping.label_alt_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.label_alt_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_remediation_atom_site_mapping.label_asym_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.label_asym_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_remediation_atom_site_mapping.label_atom_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.label_atom_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # save_ # save__pdbx_remediation_atom_site_mapping.label_comp_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.label_comp_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_remediation_atom_site_mapping.label_seq_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.label_seq_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_remediation_atom_site_mapping.pdbx_align _item_description.description ; An optional alignment flag. ; # _item.name "_pdbx_remediation_atom_site_mapping.pdbx_align" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_remediation_atom_site_mapping.PDB_ins_code _item_description.description ; Optional atom_site identifier. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.PDB_ins_code" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_remediation_atom_site_mapping.pre_auth_asym_id _item_description.description ; A component of the prior atom_site identifier. This data item corresponds to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_asym_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_remediation_atom_site_mapping.pre_auth_atom_id _item_description.description ; A component of the prior atom_site identifier. This data item corrresponds to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_atom_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code atcode # save_ # save__pdbx_remediation_atom_site_mapping.pre_auth_comp_id _item_description.description ; A component of the prior atom_site identifier. This data item corresponds to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_comp_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_remediation_atom_site_mapping.pre_auth_seq_id _item_description.description ; A component of the prior atom_site identifier. This data item corresponds to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_seq_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_remediation_atom_site_mapping.pre_PDB_ins_code _item_description.description ; A component of the prior atom_site identifier. This data item corresponds to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.pre_PDB_ins_code" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_remediation_atom_site_mapping.pre_group_PDB _item_description.description ; A component of the prior atom_site identifier. This item corresponds to the PDB group of atoms to which the atom site belongs. ; # _item.name "_pdbx_remediation_atom_site_mapping.pre_group_PDB" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value ATOM HETATM # save_ # save__pdbx_remediation_atom_site_mapping.pre_auth_alt_id _item_description.description ; A component of the prior atom_site identifier. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.pre_auth_alt_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_remediation_atom_site_mapping.pre_pdbx_align _item_description.description ; An optional alignment flag. ; # _item.name "_pdbx_remediation_atom_site_mapping.pre_pdbx_align" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_remediation_atom_site_mapping.auth_asym_id _item_description.description ; A component of the current atom_site identifier. This data item corresponds to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.auth_asym_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_remediation_atom_site_mapping.auth_atom_id _item_description.description ; A component of the current atom_site identifier. This data item corrresponds to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.auth_atom_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_remediation_atom_site_mapping.auth_comp_id _item_description.description ; A component of the current atom_site identifier. This data item corresponds to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.auth_comp_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_remediation_atom_site_mapping.auth_seq_id _item_description.description ; A component of the current atom_site identifier. This data item corresponds to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_remediation_atom_site_mapping.auth_seq_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_remediation_atom_site_mapping.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_remediation_atom_site_mapping.auth_alt_id _item_description.description ; A component of the current atom_site identifier labeling alternate locations. ; # _item.name "_pdbx_remediation_atom_site_mapping.auth_alt_id" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_remediation_atom_site_mapping.occupancy _item_description.description " The fraction of the atom type present at the current atom site." # _item.name "_pdbx_remediation_atom_site_mapping.occupancy" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_remediation_atom_site_mapping.pre_occupancy _item_description.description " The fraction of the atom type present for the prior atom site." # _item.name "_pdbx_remediation_atom_site_mapping.pre_occupancy" _item.category_id pdbx_remediation_atom_site_mapping _item.mandatory_code no # _item_type.code float # save_ # save__refine.pdbx_TLS_residual_ADP_flag _item_description.description ; A flag for TLS refinements identifying the type of atomic displacement parameters stored in _atom_site.B_iso_or_equiv. ; # _item.name "_refine.pdbx_TLS_residual_ADP_flag" _item.category_id refine _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "LIKELY RESIDUAL" "Residual B values (excluding TLS contributions) are likely specified for some or all atom sites" UNVERIFIED . # save_ # save__diffrn_radiation.pdbx_scattering_type _item_description.description " The radiation scattering type for this diffraction data set." # _item.name "_diffrn_radiation.pdbx_scattering_type" _item.category_id diffrn_radiation _item.mandatory_code no # _pdbx_item.name "_diffrn_radiation.pdbx_scattering_type" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value x-ray neutron electron # save_ # save__refln.pdbx_diffrn_id _item_description.description " An optional identifier for the diffraction data set containing this reflection." # _item.name "_refln.pdbx_diffrn_id" _item.category_id refln _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_refln.pdbx_diffrn_id" _item_linked.parent_name "_diffrn.id" # save_ # save__reflns.pdbx_diffrn_id _item_description.description ; An identifier for the diffraction data set for this set of summary statistics. Multiple diffraction data sets entered as a comma separated list. ; # _item.name "_reflns.pdbx_diffrn_id" _item.category_id reflns _item.mandatory_code yes # _item_type.code code # save_ # save__refine.pdbx_diffrn_id _item_description.description ; An identifier for the diffraction data set used in this refinement. Multiple diffraction data sets specified as a comma separated list. ; # _item.name "_refine.pdbx_diffrn_id" _item.category_id refine _item.mandatory_code no # _item_type.code code # save_ # save__reflns_shell.pdbx_ordinal _item_description.description " An ordinal identifier for this resolution shell." # _item.name "_reflns_shell.pdbx_ordinal" _item.category_id reflns_shell _item.mandatory_code yes # _item_type.code int # save_ # save__reflns.pdbx_ordinal _item_description.description " An ordinal identifier for this set of reflection statistics." # _item.name "_reflns.pdbx_ordinal" _item.category_id reflns _item.mandatory_code yes # _item_type.code int # save_ # save__reflns_shell.pdbx_diffrn_id _item_description.description ; An identifier for the diffraction data set corresponding to this resolution shell. Multiple diffraction data sets specified as a comma separated list. ; # _item.name "_reflns_shell.pdbx_diffrn_id" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code code # save_ # save_pdbx_validate_polymer_linkage _category.description ; Data items in the PDBX_VALIDATE_POLYMER_LINKAGE category list the polymer linkages within the entry that are outside of typlical covalent distances. ; _category.id pdbx_validate_polymer_linkage _category.mandatory_code no # _category_key.name "_pdbx_validate_polymer_linkage.id" # loop_ _category_group.id inclusive_group validate_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_validate_polymer_linkage.id _pdbx_validate_polymer_linkage.PDB_model_num _pdbx_validate_polymer_linkage.auth_atom_id_1 _pdbx_validate_polymer_linkage.auth_asym_id_1 _pdbx_validate_polymer_linkage.auth_comp_id_1 _pdbx_validate_polymer_linkage.auth_seq_id_1 _pdbx_validate_polymer_linkage.PDB_ins_code_1 _pdbx_validate_polymer_linkage.label_alt_id_1 _pdbx_validate_polymer_linkage.auth_atom_id_2 _pdbx_validate_polymer_linkage.auth_asym_id_2 _pdbx_validate_polymer_linkage.auth_comp_id_2 _pdbx_validate_polymer_linkage.auth_seq_id_2 _pdbx_validate_polymer_linkage.PDB_ins_code_2 _pdbx_validate_polymer_linkage.label_alt_id_2 _pdbx_validate_polymer_linkage.dist 1 1 . B VAL 107 . . . B ARG 108 . . 3.16 2 1 . B ARG 110 . . . B LYS 110 . . 2.95 ; # save_ # save__pdbx_validate_polymer_linkage.id _item_description.description ; The value of _pdbx_validate_polymer_linkage.id must uniquely identify each item in the PDBX_VALIDATE_POLYMER_LINKAGE list. This is an integer serial number. ; # _item.name "_pdbx_validate_polymer_linkage.id" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_validate_polymer_linkage.PDB_model_num _item_description.description " The model number for the given linkage" # _item.name "_pdbx_validate_polymer_linkage.PDB_model_num" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_validate_polymer_linkage.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_validate_polymer_linkage.auth_asym_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the linkage. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.auth_asym_id_1" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_polymer_linkage.auth_atom_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the linkage. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.auth_atom_id_1" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_polymer_linkage.auth_comp_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the linkage. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.auth_comp_id_1" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_polymer_linkage.auth_seq_id_1 _item_description.description ; Part of the identifier of the first of the two atom sites that define the linkage. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.auth_seq_id_1" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_polymer_linkage.auth_atom_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the linkage. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.auth_atom_id_2" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_validate_polymer_linkage.auth_asym_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the linkage. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.auth_asym_id_2" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_validate_polymer_linkage.auth_comp_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the linkage. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.auth_comp_id_2" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_validate_polymer_linkage.auth_seq_id_2 _item_description.description ; Part of the identifier of the second of the two atom sites that define the linkage. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.auth_seq_id_2" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_validate_polymer_linkage.PDB_ins_code_1 _item_description.description ; Optional identifier of the first of the two atom sites that define the linkage. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.PDB_ins_code_1" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.PDB_ins_code_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_polymer_linkage.PDB_ins_code_2 _item_description.description ; Optional identifier of the second of the two atom sites that define the linkage. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.PDB_ins_code_2" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.PDB_ins_code_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_validate_polymer_linkage.label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atoms that define the linkage. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.label_alt_id_1" _item.mandatory_code no _item.category_id pdbx_validate_polymer_linkage # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_polymer_linkage.label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atoms that define the linkage. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_validate_polymer_linkage.label_alt_id_2" _item.mandatory_code no _item.category_id pdbx_validate_polymer_linkage # _item_type.code code # _item_linked.child_name "_pdbx_validate_polymer_linkage.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_validate_polymer_linkage.dist _item_description.description " The value of the polymer linkage for the two atoms defined." # _item.name "_pdbx_validate_polymer_linkage.dist" _item.category_id pdbx_validate_polymer_linkage _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save_pdbx_helical_symmetry _category.description ; Data items in the PDBX_HELICAL_SYMMETRY category record details about the helical symmetry group associated with this entry. ; _category.id pdbx_helical_symmetry _category.mandatory_code no # _category_key.name "_pdbx_helical_symmetry.entry_id" # loop_ _category_group.id inclusive_group symmetry_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_helical_symmetry.entry_id '1ABC' _pdbx_helical_symmetry.number_of_operations 35 _pdbx_helical_symmetry.rotation_per_n_subunits 131.84 _pdbx_helical_symmetry.rise_per_n_subunits 6.10 _pdbx_helical_symmetry.n_subunits_divisor 1 _pdbx_helical_symmetry.dyad_axis no _pdbx_helical_symmetry.circular_symmetry 1 ; # save_ # save__pdbx_helical_symmetry.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_pdbx_helical_symmetry.entry_id" _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_helical_symmetry.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__pdbx_helical_symmetry.number_of_operations _item_description.description " Number of operations." # _item.name "_pdbx_helical_symmetry.number_of_operations" _item.category_id pdbx_helical_symmetry _item.mandatory_code yes # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # save_ # save__pdbx_helical_symmetry.rotation_per_n_subunits _item_description.description " Angular rotation (degrees) in N subunits" # _item.name "_pdbx_helical_symmetry.rotation_per_n_subunits" _item.category_id pdbx_helical_symmetry _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _pdbx_item_description.name "_pdbx_helical_symmetry.rotation_per_n_subunits" _pdbx_item_description.description "Enter the rotation angle around the helical axis per asymmetric unit" # save_ # save__pdbx_helical_symmetry.rise_per_n_subunits _item_description.description " Angular rotation (degrees) in N subunits" # _item.name "_pdbx_helical_symmetry.rise_per_n_subunits" _item.category_id pdbx_helical_symmetry _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _pdbx_item_description.name "_pdbx_helical_symmetry.rise_per_n_subunits" _pdbx_item_description.description "Enter the value for translation along the helical axis" # save_ # save__pdbx_helical_symmetry.n_subunits_divisor _item_description.description ; Number of subunits used in the calculation of rise and rotation. ; # _item.name "_pdbx_helical_symmetry.n_subunits_divisor" _item.category_id pdbx_helical_symmetry _item.mandatory_code yes # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # save_ # save__pdbx_helical_symmetry.dyad_axis _item_description.description " Two-fold symmetry perpendicular to the helical axis." # _item.name "_pdbx_helical_symmetry.dyad_axis" _item.category_id pdbx_helical_symmetry _item.mandatory_code yes # _item_type.code code # _pdbx_item_description.name "_pdbx_helical_symmetry.dyad_axis" _pdbx_item_description.description "Is there a dyad axis (perpendicular to the helical axis) present" # loop_ _item_enumeration.value no yes # save_ # save__pdbx_helical_symmetry.circular_symmetry _item_description.description " Rotational n-fold symmetry about the helical axis." # _item.name "_pdbx_helical_symmetry.circular_symmetry" _item.category_id pdbx_helical_symmetry _item.mandatory_code yes # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _pdbx_item_description.name "_pdbx_helical_symmetry.circular_symmetry" _pdbx_item_description.description "Enter the value for cyclic symmetry around the helical axis" # save_ # save_pdbx_point_symmetry _category.description ; Data items in the PDBX_POINT_SYMMETRY category record details about the point symmetry group associated with this entry. ; _category.id pdbx_point_symmetry _category.mandatory_code no # _category_key.name "_pdbx_point_symmetry.entry_id" # loop_ _category_group.id inclusive_group symmetry_group pdbx_group # _pdbx_category_description.id pdbx_point_symmetry _pdbx_category_description.description "Choose the point symmetry that denotes the correct component symmetry" # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_point_symmetry.entry_id 1ABC _pdbx_point_symmetry.Schoenflies_symbol I _pdbx_point_symmetry.H-M_notation 532 ; # save_ # save__pdbx_point_symmetry.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_pdbx_point_symmetry.entry_id" _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_point_symmetry.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__pdbx_point_symmetry.Schoenflies_symbol _item_description.description " The Schoenflies point symmetry symbol." # _item.name "_pdbx_point_symmetry.Schoenflies_symbol" _item.category_id pdbx_point_symmetry _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value I O T C D # save_ # save__pdbx_point_symmetry.circular_symmetry _item_description.description " Rotational n-fold C and D point symmetry." # _item.name "_pdbx_point_symmetry.circular_symmetry" _item.category_id pdbx_point_symmetry _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # save_ # save__pdbx_point_symmetry.H-M_notation _item_description.description " The Hermann-Mauguin notation for this point symmetry group." # _item.name "_pdbx_point_symmetry.H-M_notation" _item.category_id pdbx_point_symmetry _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case "I -> 532" "O -> 432" "T -> 23" "Cn -> n (e.g. C5 -> 5)" "Dn -> n22 (n even)" "Dn -> n2 (n odd)" # save_ # save_pdbx_struct_entity_inst _category.description ; Data items in the PDBX_STRUCT_ENTITY_INST category record details about the structural elements in the deposited entry. The entity instance is a method neutral identifier for the observed molecular entities in the deposited coordinate set. ; _category.id pdbx_struct_entity_inst _category.mandatory_code no # _category_key.name "_pdbx_struct_entity_inst.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_entity_inst.id _pdbx_struct_entity_inst.entity_id _pdbx_struct_entity_inst.details A 1 'one monomer of the dimeric enzyme' B 1 'one monomer of the dimeric enzyme' ; # save_ # save__pdbx_struct_entity_inst.details _item_description.description ; A description of special aspects of this portion of the contents of the deposited unit. ; # _item.name "_pdbx_struct_entity_inst.details" _item.category_id pdbx_struct_entity_inst _item.mandatory_code no # _item_type.code text # _item_examples.case ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. ; # save_ # save__pdbx_struct_entity_inst.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_struct_entity_inst.entity_id" _item.mandatory_code no # _item_linked.child_name "_pdbx_struct_entity_inst.entity_id" _item_linked.parent_name "_entity.id" # save_ # save__pdbx_struct_entity_inst.id _item_description.description ; The value of _pdbx_struct_entity_inst.id must uniquely identify a record in the PDBX_STRUCT_ENTITY_INST list. The entity instance is a method neutral identifier for the observed molecular entities in the deposited coordinate set. ; # _item.name "_pdbx_struct_entity_inst.id" _item.category_id pdbx_struct_entity_inst _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1 A 2B3 # save_ # save_pdbx_struct_oper_list _category.description ; Data items in the PDBX_STRUCT_OPER_LIST category describe Cartesian rotation and translation operations required to generate or transform the coordinates deposited with this entry. ; _category.id pdbx_struct_oper_list _category.mandatory_code no # _category_key.name "_pdbx_struct_oper_list.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_oper_list.id 2 _pdbx_struct_oper_list.matrix[1][1] 0.247 _pdbx_struct_oper_list.matrix[1][2] 0.935 _pdbx_struct_oper_list.matrix[1][3] 0.256 _pdbx_struct_oper_list.matrix[2][1] 0.929 _pdbx_struct_oper_list.matrix[2][2] 0.153 _pdbx_struct_oper_list.matrix[2][3] 0.337 _pdbx_struct_oper_list.matrix[3][1] 0.276 _pdbx_struct_oper_list.matrix[3][2] 0.321 _pdbx_struct_oper_list.matrix[3][3] -0.906 _pdbx_struct_oper_list.vector[1] -8.253 _pdbx_struct_oper_list.vector[2] -11.743 _pdbx_struct_oper_list.vector[3] -1.782 _pdbx_struct_oper_list.type 'point symmetry operation' ; # save_ # save__pdbx_struct_oper_list.id _item_description.description ; This identifier code must uniquely identify a record in the PDBX_STRUCT_OPER_LIST list. ; # _item.name "_pdbx_struct_oper_list.id" _item.category_id pdbx_struct_oper_list _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_oper_list.type _item_description.description " A code to indicate the type of operator." # _item.name "_pdbx_struct_oper_list.type" _item.category_id pdbx_struct_oper_list _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "identity operation" "point symmetry operation" "helical symmetry operation" "crystal symmetry operation" "3D crystal symmetry operation" "2D crystal symmetry operation" "transform to point frame" "transform to helical frame" "transform to crystal frame" "transform to 2D crystal frame" "transform to 3D crystal frame" "build point asymmetric unit" "build helical asymmetric unit" "build 2D crystal asymmetric unit" "build 3D crystal asymmetric unit" # save_ # save__pdbx_struct_oper_list.name _item_description.description " A descriptive name for the transformation operation." # _item.name "_pdbx_struct_oper_list.name" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 1_555 "two-fold rotation" # save_ # save__pdbx_struct_oper_list.symmetry_operation _item_description.description " The symmetry operation corresponding to the transformation operation." # _item.name "_pdbx_struct_oper_list.symmetry_operation" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case x,y,z x+1/2,y,-z # save_ # save__pdbx_struct_oper_list.matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[1][1]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[1][2]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[1][3]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[2][1]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[2][2]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[2][3]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[3][1]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[3][2]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.matrix[3][3]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list.vector[1] _item_description.description ; The [1] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.vector[1]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__pdbx_struct_oper_list.vector[2] _item_description.description ; The [2] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.vector[2]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__pdbx_struct_oper_list.vector[3] _item_description.description ; The [3] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list.vector[3]" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__pdbx_struct_oper_list.full_matrix _item_description.description " Transformation matrix as provided by depositor" # _item.name "_pdbx_struct_oper_list.full_matrix" _item.category_id pdbx_struct_oper_list _item.mandatory_code no # _item_type.code 3x4_matrix # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_oper_list.full_matrix" # save_ # save_pdbx_struct_assembly _category.description ; Data items in the PDBX_STRUCT_ASSEMBLY category record details about the structural elements that form macromolecular assemblies. ; _category.id pdbx_struct_assembly _category.mandatory_code no # _category_key.name "_pdbx_struct_assembly.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_assembly.id _pdbx_struct_assembly.details 1 ; The icosahedral virus particle. ; ; # save_ # save__pdbx_struct_assembly.details _item_description.description ; A description of special aspects of the macromolecular assembly. In the PDB, 'representative helical assembly', 'complete point assembly', 'complete icosahedral assembly', 'software_defined_assembly', 'author_defined_assembly', and 'author_and_software_defined_assembly' are considered "biologically relevant assemblies. ; # _item.name "_pdbx_struct_assembly.details" _item.category_id pdbx_struct_assembly _item.mandatory_code yes # _item_type.code text # _item_examples.case " The icosahedral virus particle." # save_ # save__pdbx_struct_assembly.id _item_description.description ; The value of _pdbx_struct_assembly.id must uniquely identify a record in the PDBX_STRUCT_ASSEMBLY list. ; # loop_ _item.name _item.category_id _item.mandatory_code "_pdbx_struct_assembly.id" pdbx_struct_assembly yes "_pdbx_struct_assembly_gen.assembly_id" pdbx_struct_assembly_gen yes # _item_linked.child_name "_pdbx_struct_assembly_gen.assembly_id" _item_linked.parent_name "_pdbx_struct_assembly.id" # _item_type.code line # save_ # save_pdbx_struct_assembly_gen _category.description ; Data items in the PDBX_STRUCT_ASSEMBLY_GEN category record details about the generation of each macromolecular assemblies. The PDBX_STRUCT_ASSEMBLY_GEN data items provide the specifications of the components that constitute that assembly in terms of cartesian transformations. ; _category.id pdbx_struct_assembly_gen _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_assembly_gen.assembly_id" "_pdbx_struct_assembly_gen.asym_id_list" "_pdbx_struct_assembly_gen.oper_expression" # loop_ _category_group.id inclusive_group struct_group pdbx_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - ; ; loop_ _pdbx_struct_assembly_gen.assembly_id _pdbx_struct_assembly_gen.asym_id_list _pdbx_struct_assembly_gen.oper_expression 1 A 1 1 B 1 2 A 2 2 B 2 2 C 2 3 A 3 3 B 3 3 D 3 ; ; Example 2 - ; ; loop_ _pdbx_struct_assembly_gen.assembly_id _pdbx_struct_assembly_gen.asym_id_list _pdbx_struct_assembly_gen.oper_expression 1 'A,B' 1 2 'A,B,C' 2 3 'A,B,D' 3 ; # save_ # save__pdbx_struct_assembly_gen.entity_inst_id _item_description.description ; This data item is a pointer to _pdbx_struct_entity_inst.id in the PDBX_STRUCT_ENTITY_INST category. This item may be expressed as a comma separated list of instance identifiers. ; # _item.name "_pdbx_struct_assembly_gen.entity_inst_id" _item.category_id pdbx_struct_assembly_gen _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_assembly_gen.asym_id_list _item_description.description ; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. This item may be expressed as a comma separated list of identifiers. ; # _item.name "_pdbx_struct_assembly_gen.asym_id_list" _item.category_id pdbx_struct_assembly_gen _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_struct_assembly_gen.auth_asym_id_list _item_description.description ; This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. This item may be expressed as a comma separated list of identifiers. ; # _item.name "_pdbx_struct_assembly_gen.auth_asym_id_list" _item.category_id pdbx_struct_assembly_gen _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_struct_assembly_gen.assembly_id _item_description.description ; This data item is a pointer to _pdbx_struct_assembly.id in the PDBX_STRUCT_ASSEMBLY category. ; # _item.name "_pdbx_struct_assembly_gen.assembly_id" _item.category_id pdbx_struct_assembly_gen _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_struct_assembly_gen.oper_expression _item_description.description ; Identifies the operation of collection of operations from category PDBX_STRUCT_OPER_LIST. Operation expressions may have the forms: (1) the single operation 1 (1,2,5) the operations 1, 2, 5 (1-4) the operations 1,2,3 and 4 (1,2)(3,4) the combinations of operations 3 and 4 followed by 1 and 2 (i.e. the cartesian product of parenthetical groups applied from right to left) ; # _item.name "_pdbx_struct_assembly_gen.oper_expression" _item.category_id pdbx_struct_assembly_gen _item.mandatory_code yes # _item_type.code operation_expression # loop_ _item_examples.case (1) (1,2,5) (1-60) (1-60)(61) # save_ # save_pdbx_struct_asym_gen _category.description ; Data items in the PDBX_STRUCT_ASYM_GEN category record details about the generation of the crystallographic asymmetric unit. The PDBX_STRUCT_ASYM_GEN data items provide the specifications of the components that constitute the asymmetric unit in terms of cartesian transformations of deposited coordinates. ; _category.id pdbx_struct_asym_gen _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_asym_gen.entity_inst_id" "_pdbx_struct_asym_gen.oper_expression" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_asym_gen.asym_id _pdbx_struct_asym_gen.entity_inst_id _pdbx_struct_asym_gen.oper_expression A A 1 B B 1 ; # save_ # save__pdbx_struct_asym_gen.entity_inst_id _item_description.description ; This data item is a pointer to _pdbx_struct_entity_inst.id in the PDBX_STRUCT_ENTITY_INST category. ; # _item.name "_pdbx_struct_asym_gen.entity_inst_id" _item.category_id pdbx_struct_asym_gen _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_asym_gen.entity_inst_id" _item_linked.parent_name "_pdbx_struct_entity_inst.id" # save_ # save__pdbx_struct_asym_gen.asym_id _item_description.description ; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_pdbx_struct_asym_gen.asym_id" _item.category_id pdbx_struct_asym_gen _item.mandatory_code no # _item_linked.child_name "_pdbx_struct_asym_gen.asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__pdbx_struct_asym_gen.oper_expression _item_description.description ; Identifies the operation from category PDBX_STRUCT_OPER_LIST. ; # _item.name "_pdbx_struct_asym_gen.oper_expression" _item.category_id pdbx_struct_asym_gen _item.mandatory_code yes # _item_type.code operation_expression # loop_ _item_examples.case (1) (1-2) # save_ # save_pdbx_struct_msym_gen _category.description ; Data items in the PDBX_STRUCT_MSYM_GEN category record details about the generation of the minimal asymmetric unit. For instance, this category can be used to provide this information for helical and point symmetry systems. The PDBX_STRUCT_MSYM_GEN data items provide the specifications of the components that constitute the asymmetric unit in terms of cartesian transformations of deposited coordinates. ; _category.id pdbx_struct_msym_gen _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_msym_gen.msym_id" "_pdbx_struct_msym_gen.entity_inst_id" "_pdbx_struct_msym_gen.oper_expression" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_msym_gen.msym_id _pdbx_struct_msym_gen.entity_inst_id _pdbx_struct_msym_gen.oper_expression A A 3 B B 4 C B 5 ; # save_ # save__pdbx_struct_msym_gen.entity_inst_id _item_description.description ; This data item is a pointer to _pdbx_struct_entity_inst.id in the PDBX_STRUCT_ENTITY_INST category. ; # _item.name "_pdbx_struct_msym_gen.entity_inst_id" _item.category_id pdbx_struct_msym_gen _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_msym_gen.entity_inst_id" _item_linked.parent_name "_pdbx_struct_entity_inst.id" # save_ # save__pdbx_struct_msym_gen.msym_id _item_description.description ; Uniquely identifies the this structure instance in point symmetry unit. ; # _item.name "_pdbx_struct_msym_gen.msym_id" _item.category_id pdbx_struct_msym_gen _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_msym_gen.oper_expression _item_description.description ; Identifies the operation from category PDBX_STRUCT_OPER_LIST. ; # _item.name "_pdbx_struct_msym_gen.oper_expression" _item.category_id pdbx_struct_msym_gen _item.mandatory_code yes # _item_type.code operation_expression # loop_ _item_examples.case (1) (1-3) # save_ # save_pdbx_struct_legacy_oper_list _category.description ; Data items in the PDBX_STRUCT_LEGACY_OPER_LIST category describe Cartesian rotation and translation operations required to generate or transform the coordinates deposited with this entry. This category provides a container for matrices used to construct icosahedral assemblies in legacy entries. ; _category.id pdbx_struct_legacy_oper_list _category.mandatory_code no # _category_key.name "_pdbx_struct_legacy_oper_list.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_legacy_oper_list.id 2 _pdbx_struct_legacy_oper_list.matrix[1][1] 0.247 _pdbx_struct_legacy_oper_list.matrix[1][2] 0.935 _pdbx_struct_legacy_oper_list.matrix[1][3] 0.256 _pdbx_struct_legacy_oper_list.matrix[2][1] 0.929 _pdbx_struct_legacy_oper_list.matrix[2][2] 0.153 _pdbx_struct_legacy_oper_list.matrix[2][3] 0.337 _pdbx_struct_legacy_oper_list.matrix[3][1] 0.276 _pdbx_struct_legacy_oper_list.matrix[3][2] 0.321 _pdbx_struct_legacy_oper_list.matrix[3][3] -0.906 _pdbx_struct_legacy_oper_list.vector[1] -8.253 _pdbx_struct_legacy_oper_list.vector[2] -11.743 _pdbx_struct_legacy_oper_list.vector[3] -1.782 ; # save_ # save__pdbx_struct_legacy_oper_list.id _item_description.description ; This integer value must uniquely identify a record in the PDBX_STRUCT_LEGACY_OPER_LIST list. ; # _item.name "_pdbx_struct_legacy_oper_list.id" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_legacy_oper_list.name _item_description.description " A descriptive name for the transformation operation." # _item.name "_pdbx_struct_legacy_oper_list.name" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "identity matrix" "two-fold rotation" # save_ # save__pdbx_struct_legacy_oper_list.matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[1][1]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[1][2]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[1][3]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[2][1]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[2][2]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[2][3]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[3][1]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[3][2]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.matrix[3][3]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.vector[1] _item_description.description ; The [1] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.vector[1]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.vector[2] _item_description.description ; The [2] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.vector[2]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__pdbx_struct_legacy_oper_list.vector[3] _item_description.description ; The [3] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_legacy_oper_list.vector[3]" _item.category_id pdbx_struct_legacy_oper_list _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save_pdbx_chem_comp_atom_feature _category.description ; Data items in the PDBX_CHEM_COMP_ATOM_FEATURE category provide a selected list of atom level features for the chemical component. ; _category.id pdbx_chem_comp_atom_feature _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_atom_feature.comp_id" "_pdbx_chem_comp_atom_feature.atom_id" "_pdbx_chem_comp_atom_feature.feature_type" # loop_ _category_group.id inclusive_group chem_comp_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_atom_feature.comp_id _pdbx_chem_comp_atom_feature.atom_id _pdbx_chem_comp_atom_feature.feature_type 'LYS' 'N' NT 'LYS' 'C' CT 'LYS' 'CA' CPA ; # save_ # save__pdbx_chem_comp_atom_feature.comp_id _item_description.description ; This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP category. ; # _item.name "_pdbx_chem_comp_atom_feature.comp_id" _item.category_id pdbx_chem_comp_atom_feature _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_atom_feature.comp_id" _item_linked.parent_name "_chem_comp_atom.comp_id" # save_ # save__pdbx_chem_comp_atom_feature.atom_id _item_description.description " The identifier for the target atom to which the feature is assigned." # _item.name "_pdbx_chem_comp_atom_feature.atom_id" _item.category_id pdbx_chem_comp_atom_feature _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_chem_comp_atom_feature.atom_id" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__pdbx_chem_comp_atom_feature.feature_type _item_description.description " The feature assigned to this atom." # _item.name "_pdbx_chem_comp_atom_feature.feature_type" _item.category_id pdbx_chem_comp_atom_feature _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail CT "C-terminal peptide linking atom" NT "N-terminal peptide linking atom" 5PT "5-prime nucleotide linking atom" 3PT "3-prime nucleotide linking atom" CPA "Central atom in protein polymer" CNA "Central atom in nucleic acid polymer" # save_ # save_pdbx_reference_molecule_family _category.description ; Data items in the PDBX_REFERENCE_MOLECULE_FAMILY category identify entity families. ; _category.id pdbx_reference_molecule_family _category.mandatory_code no # _category_key.name "_pdbx_reference_molecule_family.family_prd_id" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; _pdbx_reference_molecule_family.family_prd_id FAM_000001 _pdbx_reference_molecule_family.name "ACTINOMYCIN" ; # save_ # save__pdbx_reference_molecule_family.family_prd_id _item_description.description ; The value of _pdbx_reference_entity.family_prd_id must uniquely identify a record in the PDBX_REFERENCE_MOLECULE_FAMILY list. By convention this ID uniquely identifies the reference family in in the PDB reference dictionary. The ID has the template form FAM_dddddd (e.g. FAM_000001) ; # _item.name "_pdbx_reference_molecule_family.family_prd_id" _item.category_id pdbx_reference_molecule_family _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_reference_molecule_family.name _item_description.description " The entity family name." # _item.name "_pdbx_reference_molecule_family.name" _item.category_id pdbx_reference_molecule_family _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case actinomycin "adriamycin " # save_ # save__pdbx_reference_molecule_family.release_status _item_description.description " Assigns the current PDB release status for this family." # _item.name "_pdbx_reference_molecule_family.release_status" _item.category_id pdbx_reference_molecule_family _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value REL HOLD OBS WAIT # save_ # save__pdbx_reference_molecule_family.replaces _item_description.description ; Assigns the identifier for the family which have been replaced by this family. Multiple family identifier codes should be separated by commas. ; # _item.name "_pdbx_reference_molecule_family.replaces" _item.category_id pdbx_reference_molecule_family _item.mandatory_code no # _item_type.code uline # save_ # save__pdbx_reference_molecule_family.replaced_by _item_description.description " Assigns the identifier of the family that has replaced this component." # _item.name "_pdbx_reference_molecule_family.replaced_by" _item.category_id pdbx_reference_molecule_family _item.mandatory_code no # _item_type.code uline # save_ # save_pdbx_reference_molecule_list _category.description ; Data items in the PDBX_REFERENCE_MOLECULE_LIST category record reference information about small polymer molecules. ; _category.id pdbx_reference_molecule_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_molecule_list.family_prd_id" "_pdbx_reference_molecule_list.prd_id" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_molecule_list.family_prd_id _pdbx_reference_molecule_list.prd_id FAM_000001 PRD_000001 FAM_000001 PRD_000002 FAM_000001 PRD_000003 FAM_000001 PRD_000004 FAM_000001 PRD_000005 FAM_000001 PRD_000006 FAM_000001 PRD_000007 FAM_000001 PRD_000008 FAM_000001 PRD_000009 FAM_000001 PRD_000010 FAM_000001 PRD_000011 ; # save_ # save__pdbx_reference_molecule_list.prd_id _item_description.description ; The value of _pdbx_reference_molecule_list.prd_id is the unique identifier for the reference molecule in this family. By convention this ID uniquely identifies the reference molecule in in the PDB reference dictionary. The ID has the template form PRD_dddddd (e.g. PRD_000001) ; # _item.name "_pdbx_reference_molecule_list.prd_id" _item.category_id pdbx_reference_molecule_list _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_reference_molecule_list.family_prd_id _item_description.description ; The value of _pdbx_reference_molecule_list.family_prd_id is a reference to _pdbx_reference_molecule_family.family_prd_id' in category PDBX_REFERENCE_MOLECULE_FAMILY. ; # _item.name "_pdbx_reference_molecule_list.family_prd_id" _item.category_id pdbx_reference_molecule_list _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_list.family_prd_id" _item_linked.parent_name "_pdbx_reference_molecule_family.family_prd_id" # save_ # save_pdbx_reference_molecule _category.description ; Data items in the PDBX_REFERENCE_MOLECULE category record reference information about small polymer molecules. ; _category.id pdbx_reference_molecule _category.mandatory_code no # _category_key.name "_pdbx_reference_molecule.prd_id" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_molecule.prd_id _pdbx_reference_molecule.name _pdbx_reference_molecule.type _pdbx_reference_molecule.class _pdbx_reference_molecule.formula _pdbx_reference_molecule.formula_weight PRD_000001 "Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H86 N12 O16" 1255.5 PRD_000002 "Actinomycin C" "Antitumor Antibiotic" "polypeptide antibiotic" ? ? PRD_000003 "Actinomycin C2" "Antitumor Antibiotic" "polypeptide antibiotic" "C63 H88 N12 O16" 1269.5 PRD_000004 "Actinomycin C3" "Antitumor Antibiotic" "polypeptide antibiotic" "C64 H90 N12 O16" 1283.5 PRD_000005 "Actinomycin X0 beta" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H86 N12 O17" 1271.5 PRD_000006 "8-Fluoro-Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H85 F N12 O16" 1273.49 PRD_000007 "Actinomycin X2" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H84 N12 O17" 1269.4 PRD_000008 "Actinomycin Z1" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H84 N12 O19" 1301.5 PRD_000009 "Actinomycin Z3" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H83 Cl N12 O18" 1319.845 PRD_000010 "7-AminoActinomycin" "Antitumor Antibiotic" "polypeptide antibiotic" "C62 H87 N13 O16" 1270.43 PRD_000011 "N8-Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" "C61 H85 N13 O16" 1256.4051 ; # save_ # save__pdbx_reference_molecule.prd_id _item_description.description ; The value of _pdbx_reference_molecule.prd_id is the unique identifier for the reference molecule in this family. By convention this ID uniquely identifies the reference molecule in in the PDB reference dictionary. The ID has the template form PRD_dddddd (e.g. PRD_000001) ; # _item.name "_pdbx_reference_molecule.prd_id" _item.category_id pdbx_reference_molecule _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_reference_molecule.formula_weight _item_description.description " Formula mass in daltons of the entity." # _item.name "_pdbx_reference_molecule.formula_weight" _item.category_id pdbx_reference_molecule _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1.0 1.0 1.0 # _item_type.code float # save_ # save__pdbx_reference_molecule.formula _item_description.description ; The formula for the reference entity. Formulae are written according to the rules: 1. Only recognised element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count, but in general parentheses are not used. 4. The order of elements depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. ; # _item.name "_pdbx_reference_molecule.formula" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code text # _item_examples.case "C18 H19 N7 O8 S" # save_ # save__pdbx_reference_molecule.type _item_description.description " Defines the structural classification of the entity." # _item.name "_pdbx_reference_molecule.type" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value "Amino acid" Aminoglycoside Anthracycline Anthraquinone Ansamycin Chalkophore Chromophore Glycopeptide "Cyclic depsipeptide" "Cyclic lipopeptide" "Cyclic peptide" Heterocyclic "Imino sugar" "Keto acid" Lipoglycopeptide Lipopeptide Macrolide Non-polymer Nucleoside Oligopeptide Oligosaccharide Peptaibol Peptide-like Polycyclic Polypeptide Polysaccharide Quinolone Thiolactone Thiopeptide Siderophore Unknown "Chalkophore, Polypeptide" # loop_ _item_examples.case Peptide-like Macrolide # save_ # save__pdbx_reference_molecule.type_evidence_code _item_description.description " Evidence for the assignment of _pdbx_reference_molecule.type" # _item.name "_pdbx_reference_molecule.type_evidence_code" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_molecule.class _item_description.description " Broadly defines the function of the entity." # _item.name "_pdbx_reference_molecule.class" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value Antagonist Antibiotic Anticancer Anticoagulant Antifungal Antigen Antiinflammatory Antimicrobial Antineoplastic Antiparasitic Antiretroviral Anthelmintic Antithrombotic Antitumor Antiviral "CASPASE inhibitor" "Chaperone binding" "Enzyme inhibitor" "Drug delivery" "Glycan component" "Growth factor" Immunosuppressant Inducer Inhibitor Lantibiotic Metabolism "Metal transport" Nutrient Oxidation-reduction "Protein binding" Receptor "Substrate analog" "Synthetic opioid" "Thrombin inhibitor" "Transition state mimetic" "Transport activator" "Trypsin inhibitor" Toxin Unknown "Water retention" "Anticoagulant, Antithrombotic" "Antibiotic, Antimicrobial" "Antibiotic, Anthelmintic" "Antibiotic, Antineoplastic" "Antimicrobial, Antiretroviral" "Antimicrobial, Antitumor" "Antimicrobial, Antiparasitic, Antibiotic" "Thrombin inhibitor, Trypsin inhibitor" # save_ # save__pdbx_reference_molecule.class_evidence_code _item_description.description " Evidence for the assignment of _pdbx_reference_molecule.class" # _item.name "_pdbx_reference_molecule.class_evidence_code" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_molecule.name _item_description.description " A name of the entity." # _item.name "_pdbx_reference_molecule.name" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code text # _item_examples.case thiostrepton # save_ # save__pdbx_reference_molecule.represent_as _item_description.description " Defines how this entity is represented in PDB data files." # _item.name "_pdbx_reference_molecule.represent_as" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value polymer "single molecule" branched # save_ # save__pdbx_reference_molecule.chem_comp_id _item_description.description ; For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. ; # _item.name "_pdbx_reference_molecule.chem_comp_id" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case 0Z3 CD9 # save_ # save__pdbx_reference_molecule.compound_details _item_description.description " Special details about this molecule." # _item.name "_pdbx_reference_molecule.compound_details" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_molecule.description _item_description.description " Description of this molecule." # _item.name "_pdbx_reference_molecule.description" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_molecule.representative_PDB_id_code _item_description.description " The PDB accession code for the entry containing a representative example of this molecule." # _item.name "_pdbx_reference_molecule.representative_PDB_id_code" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code ucode # save_ # save__pdbx_reference_molecule.release_status _item_description.description " Defines the current PDB release status for this molecule definition." # _item.name "_pdbx_reference_molecule.release_status" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value REL HOLD OBS WAIT # save_ # save__pdbx_reference_molecule.replaces _item_description.description ; Assigns the identifier for the reference molecule which have been replaced by this reference molecule. Multiple molecule identifier codes should be separated by commas. ; # _item.name "_pdbx_reference_molecule.replaces" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code uline # save_ # save__pdbx_reference_molecule.replaced_by _item_description.description " Assigns the identifier of the reference molecule that has replaced this molecule." # _item.name "_pdbx_reference_molecule.replaced_by" _item.category_id pdbx_reference_molecule _item.mandatory_code no # _item_type.code uline # save_ # save_pdbx_reference_entity_list _category.description ; Data items in the PDBX_REFERENCE_ENTITY_LIST category record the list of entities within each reference molecule. ; _category.id pdbx_reference_entity_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_list.prd_id" "_pdbx_reference_entity_list.ref_entity_id" "_pdbx_reference_entity_list.component_id" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example: 1 ; _category_examples.case ; loop_ _pdbx_reference_entity_list.prd_id _pdbx_reference_entity_list.ref_entity_id _pdbx_reference_entity_list.component_id _pdbx_reference_entity_list.type _pdbx_reference_entity_list.details PRD_000001 1 1 'polymer' "PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 8" PRD_000001 2 2 'non-polymer' "QUINALDIC ACID CHROMOPHORE" PRD_000001 3 3 'non-polymer' "QUINALDIC ACID CHROMOPHORE" ; # save_ # save__pdbx_reference_entity_list.prd_id _item_description.description ; The value of _pdbx_reference_entity_list.prd_id is a reference _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. ; # _item.name "_pdbx_reference_entity_list.prd_id" _item.category_id pdbx_reference_entity_list _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_list.prd_id" _item_linked.parent_name "_pdbx_reference_molecule.prd_id" # save_ # save__pdbx_reference_entity_list.ref_entity_id _item_description.description ; The value of _pdbx_reference_entity_list.ref_entity_id is a unique identifier the a constituent entity within this reference molecule. ; # _item.name "_pdbx_reference_entity_list.ref_entity_id" _item.category_id pdbx_reference_entity_list _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_reference_entity_list.type _item_description.description " Defines the polymer characteristic of the entity." # _item.name "_pdbx_reference_entity_list.type" _item.category_id pdbx_reference_entity_list _item.mandatory_code no # _item_type.code uline # loop_ _item_examples.case polymer non-polymer branched # loop_ _item_enumeration.value _item_enumeration.detail polymer . polymer-like . non-polymer . branched . # save_ # save__pdbx_reference_entity_list.details _item_description.description " Additional details about this entity." # _item.name "_pdbx_reference_entity_list.details" _item.category_id pdbx_reference_entity_list _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_list.component_id _item_description.description " The component number of this entity within the molecule." # _item.name "_pdbx_reference_entity_list.component_id" _item.category_id pdbx_reference_entity_list _item.mandatory_code yes # _item_type.code int # save_ # save_pdbx_reference_entity_nonpoly _category.description ; Data items in the PDBX_REFERENCE_ENTITY_NONPOLY category record the list of entities within each reference molecule. ; _category.id pdbx_reference_entity_nonpoly _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_nonpoly.prd_id" "_pdbx_reference_entity_nonpoly.ref_entity_id" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example: 1 ; _category_examples.case ; loop_ _pdbx_reference_entity_nonpoly.prd_id _pdbx_reference_entity_nonpoly.ref_entity_id _pdbx_reference_entity_nonpoly.name _pdbx_reference_entity_nonpoly.chem_comp_id PRD_000004 2 "2-CARBOXYQUINOXALINE" QUI ; # save_ # save__pdbx_reference_entity_nonpoly.prd_id _item_description.description ; The value of _pdbx_reference_entity_nonpoly.prd_id is a reference _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_nonpoly.prd_id" _item.category_id pdbx_reference_entity_nonpoly _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_nonpoly.prd_id" _item_linked.parent_name "_pdbx_reference_entity_list.prd_id" # save_ # save__pdbx_reference_entity_nonpoly.ref_entity_id _item_description.description ; The value of _pdbx_reference_entity_nonpoly.ref_entity_id is a reference to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_nonpoly.ref_entity_id" _item.category_id pdbx_reference_entity_nonpoly _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_nonpoly.ref_entity_id" _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id" # save_ # save__pdbx_reference_entity_nonpoly.details _item_description.description " Additional details about this entity." # _item.name "_pdbx_reference_entity_nonpoly.details" _item.category_id pdbx_reference_entity_nonpoly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_nonpoly.name _item_description.description " A name of the non-polymer entity." # _item.name "_pdbx_reference_entity_nonpoly.name" _item.category_id pdbx_reference_entity_nonpoly _item.mandatory_code no # _item_type.code text # _item_examples.case 2-CARBOXYQUINOXALINE # save_ # save__pdbx_reference_entity_nonpoly.chem_comp_id _item_description.description ; For non-polymer entities, the identifier corresponding to the chemical definition for the molecule. ; # _item.name "_pdbx_reference_entity_nonpoly.chem_comp_id" _item.category_id pdbx_reference_entity_nonpoly _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case 0Z3 CD9 # save_ # save_pdbx_reference_entity_link _category.description ; Data items in the PDBX_REFERENCE_ENTITY_LINK category give details about the linkages between entities within reference molecules. ; _category.id pdbx_reference_entity_link _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_link.prd_id" "_pdbx_reference_entity_link.link_id" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example 1 - quinoxaline ; _category_examples.case ; loop_ _pdbx_reference_entity_link.prd_id _pdbx_reference_entity_link.link_id _pdbx_reference_entity_link.link_class _pdbx_reference_entity_link.ref_entity_id_1 _pdbx_reference_entity_link.entity_seq_num_1 _pdbx_reference_entity_link.comp_id_1 _pdbx_reference_entity_link.atom_id_1 _pdbx_reference_entity_link.ref_entity_id_2 _pdbx_reference_entity_link.entity_seq_num_2 _pdbx_reference_entity_link.comp_id_2 _pdbx_reference_entity_link.atom_id_2 _pdbx_reference_entity_link.value_order _pdbx_reference_entity_link.component_1 _pdbx_reference_entity_link.component_2 PRD_000001 1 PN 1 1 DSN N 2 . QUI C 'single' 1 2 PRD_000001 2 PN 1 5 DSN N 3 . QUI C 'single' 1 3 ; # save_ # save__pdbx_reference_entity_link.link_id _item_description.description ; The value of _pdbx_reference_entity_link.link_id uniquely identifies linkages between entities with a molecule. ; # _item.name "_pdbx_reference_entity_link.link_id" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_entity_link.prd_id _item_description.description ; The value of _pdbx_reference_entity_link.prd_id is a reference _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_link.prd_id" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_link.prd_id" _item_linked.parent_name "_pdbx_reference_entity_list.prd_id" # save_ # save__pdbx_reference_entity_link.details _item_description.description ; A description of special aspects of a linkage between chemical components in the structure. ; # _item.name "_pdbx_reference_entity_link.details" _item.category_id pdbx_reference_entity_link _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_link.ref_entity_id_1 _item_description.description ; The reference entity id of the first of the two entities joined by the linkage. This data item is a pointer to _pdbx_reference_entity_list.ref_entity_id in the PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_link.ref_entity_id_1" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_link.ref_entity_id_1" _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id" # save_ # save__pdbx_reference_entity_link.ref_entity_id_2 _item_description.description ; The reference entity id of the second of the two entities joined by the linkage. This data item is a pointer to _pdbx_reference_entity_list.ref_entity_id in the PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_link.ref_entity_id_2" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_link.ref_entity_id_2" _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id" # save_ # save__pdbx_reference_entity_link.entity_seq_num_1 _item_description.description ; For a polymer entity, the sequence number in the first of the two entities containing the linkage. This data item is a pointer to _pdbx_reference_entity_poly_seq.num in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_reference_entity_link.entity_seq_num_1" _item.category_id pdbx_reference_entity_link _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_reference_entity_link.entity_seq_num_1" _item_linked.parent_name "_pdbx_reference_entity_poly_seq.num" # save_ # save__pdbx_reference_entity_link.entity_seq_num_2 _item_description.description ; For a polymer entity, the sequence number in the second of the two entities containing the linkage. This data item is a pointer to _pdbx_reference_entity_poly_seq.num in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_reference_entity_link.entity_seq_num_2" _item.category_id pdbx_reference_entity_link _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_reference_entity_link.entity_seq_num_2" _item_linked.parent_name "_pdbx_reference_entity_poly_seq.num" # save_ # save__pdbx_reference_entity_link.comp_id_1 _item_description.description ; The component identifier in the first of the two entities containing the linkage. For polymer entities, this data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. For non-polymer entities, this data item is a pointer to _pdbx_reference_entity_nonpoly.chem_comp_id in the PDBX_REFERENCE_ENTITY_NONPOLY category. ; # _item.name "_pdbx_reference_entity_link.comp_id_1" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_entity_link.comp_id_2 _item_description.description ; The component identifier in the second of the two entities containing the linkage. For polymer entities, this data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. For non-polymer entities, this data item is a pointer to _pdbx_reference_entity_nonpoly.chem_comp_id in the PDBX_REFERENCE_ENTITY_NONPOLY category. ; # _item.name "_pdbx_reference_entity_link.comp_id_2" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_entity_link.atom_id_1 _item_description.description ; The atom identifier/name in the first of the two entities containing the linkage. ; # _item.name "_pdbx_reference_entity_link.atom_id_1" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_entity_link.atom_id_2 _item_description.description ; The atom identifier/name in the second of the two entities containing the linkage. ; # _item.name "_pdbx_reference_entity_link.atom_id_2" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_entity_link.value_order _item_description.description " The bond order target for the chemical linkage." # _item.name "_pdbx_reference_entity_link.value_order" _item.category_id pdbx_reference_entity_link _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalised double bond" pi "pi bond" # save_ # save__pdbx_reference_entity_link.component_1 _item_description.description ; The entity component identifier for the first of two entities containing the linkage. ; # _item.name "_pdbx_reference_entity_link.component_1" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_entity_link.component_1" _item_linked.parent_name "_pdbx_reference_entity_list.component_id" # save_ # save__pdbx_reference_entity_link.component_2 _item_description.description ; The entity component identifier for the second of two entities containing the linkage. ; # _item.name "_pdbx_reference_entity_link.component_2" _item.category_id pdbx_reference_entity_link _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_entity_link.component_2" _item_linked.parent_name "_pdbx_reference_entity_list.component_id" # save_ # save__pdbx_reference_entity_link.nonpoly_res_num_1 _item_description.description ; The residue number for the first of two entities containing the linkage. ; # _item.name "_pdbx_reference_entity_link.nonpoly_res_num_1" _item.category_id pdbx_reference_entity_link _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_reference_entity_link.nonpoly_res_num_2 _item_description.description ; The residue number for the second of two entities containing the linkage. ; # _item.name "_pdbx_reference_entity_link.nonpoly_res_num_2" _item.category_id pdbx_reference_entity_link _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_reference_entity_link.link_class _item_description.description " A code indicating the entity types involved in the linkage." # _item.name "_pdbx_reference_entity_link.link_class" _item.category_id pdbx_reference_entity_link _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PP "polymer polymer" PN "polymer non-polymer" NP "non-polymer polymer" NN "non-polymer non-polymer" # save_ # save_pdbx_reference_entity_poly_link _category.description ; Data items in the PDBX_REFERENCE_ENTITY_POLY_LINK category give details about polymer linkages including both standard and non-standard linkages between polymer componnents. ; _category.id pdbx_reference_entity_poly_link _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_poly_link.prd_id" "_pdbx_reference_entity_poly_link.ref_entity_id" "_pdbx_reference_entity_poly_link.link_id" "_pdbx_reference_entity_poly_link.component_id" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_reference_entity_poly_link.prd_id _pdbx_reference_entity_poly_link.ref_entity_id _pdbx_reference_entity_poly_link.component_id _pdbx_reference_entity_poly_link.link_id _pdbx_reference_entity_poly_link.entity_seq_num_1 _pdbx_reference_entity_poly_link.comp_id_1 _pdbx_reference_entity_poly_link.atom_id_1 _pdbx_reference_entity_poly_link.entity_seq_num_2 _pdbx_reference_entity_poly_link.comp_id_2 _pdbx_reference_entity_poly_link.atom_id_2 _pdbx_reference_entity_poly_link.value_order PRD_000001 1 1 1 1 DSN C 2 ALA N 'single' PRD_000001 1 1 2 2 ALA C 3 N2C N 'single' PRD_000001 1 1 3 2 ALA C 3 N2C N 'single' PRD_000001 1 1 4 2 ALA C 3 NCY N 'single' PRD_000001 1 1 5 3 N2C C 4 MVA N 'single' PRD_000001 1 1 6 3 NCY C 4 MVA N 'single' PRD_000001 1 1 7 4 MVA C 5 DSN OG 'single' PRD_000001 1 1 8 5 DSN C 6 ALA N 'single' PRD_000001 1 1 8 6 ALA C 7 NCY N 'single' PRD_000001 1 1 9 6 ALA C 7 N2C N 'single' PRD_000001 1 1 8 7 NCY C 8 MVA N 'single' PRD_000001 1 1 9 7 N2C C 8 MVZ N 'single' # .... ; # save_ # save__pdbx_reference_entity_poly_link.link_id _item_description.description ; The value of _pdbx_reference_entity_poly_link.link_id uniquely identifies a linkage within a polymer entity. ; # _item.name "_pdbx_reference_entity_poly_link.link_id" _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_entity_poly_link.prd_id _item_description.description ; The value of _pdbx_reference_entity_poly_link.prd_id is a reference _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_POLY category. ; # _item.name "_pdbx_reference_entity_poly_link.prd_id" _item.category_id pdbx_reference_entity_poly_link _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_poly_link.prd_id" _item_linked.parent_name "_pdbx_reference_entity_poly.prd_id" # save_ # save__pdbx_reference_entity_poly_link.details _item_description.description " A description of special aspects of this linkage." # _item.name "_pdbx_reference_entity_poly_link.details" _item.category_id pdbx_reference_entity_poly_link _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_poly_link.ref_entity_id _item_description.description ; The reference entity id of the polymer entity containing the linkage. This data item is a pointer to _pdbx_reference_entity_poly.ref_entity_id in the PDBX_REFERENCE_ENTITY_POLY category. ; # _item.name "_pdbx_reference_entity_poly_link.ref_entity_id" _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_poly_link.ref_entity_id" _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id" # save_ # save__pdbx_reference_entity_poly_link.component_id _item_description.description ; The entity component identifier entity containing the linkage. ; # _item.name "_pdbx_reference_entity_poly_link.component_id" _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_entity_poly_link.component_id" _item_linked.parent_name "_pdbx_reference_entity_list.component_id" # save_ # save__pdbx_reference_entity_poly_link.entity_seq_num_1 _item_description.description ; For a polymer entity, the sequence number in the first of the two components making the linkage. This data item is a pointer to _pdbx_reference_entity_poly_seq.num in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_reference_entity_poly_link.entity_seq_num_1" _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_reference_entity_poly_link.entity_seq_num_1" _item_linked.parent_name "_pdbx_reference_entity_poly_seq.num" # save_ # save__pdbx_reference_entity_poly_link.entity_seq_num_2 _item_description.description ; For a polymer entity, the sequence number in the second of the two components making the linkage. This data item is a pointer to _pdbx_reference_entity_poly_seq.num in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_reference_entity_poly_link.entity_seq_num_2" _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_reference_entity_poly_link.entity_seq_num_2" _item_linked.parent_name "_pdbx_reference_entity_poly_seq.num" # save_ # save__pdbx_reference_entity_poly_link.comp_id_1 _item_description.description ; The component identifier in the first of the two components making the linkage. This data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_reference_entity_poly_link.comp_id_1" _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_reference_entity_poly_link.comp_id_1" _item_linked.parent_name "_pdbx_reference_entity_poly_seq.mon_id" # save_ # save__pdbx_reference_entity_poly_link.comp_id_2 _item_description.description ; The component identifier in the second of the two components making the linkage. This data item is a pointer to _pdbx_reference_entity_poly_seq.mon_id in the PDBX_REFERENCE_ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_reference_entity_poly_link.comp_id_2" _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_reference_entity_poly_link.comp_id_2" _item_linked.parent_name "_pdbx_reference_entity_poly_seq.mon_id" # save_ # save__pdbx_reference_entity_poly_link.atom_id_1 _item_description.description ; The atom identifier/name in the first of the two components making the linkage. ; # _item.name "_pdbx_reference_entity_poly_link.atom_id_1" _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_entity_poly_link.atom_id_2 _item_description.description ; The atom identifier/name in the second of the two components making the linkage. ; # _item.name "_pdbx_reference_entity_poly_link.atom_id_2" _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_entity_poly_link.insert_code_1 _item_description.description ; The residue insertion code for the first of the two components making the non-standard linkage. ; # _item.name "_pdbx_reference_entity_poly_link.insert_code_1" _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_reference_entity_poly_link.insert_code_2 _item_description.description ; The residue insertion code for the second of the two components making the non-standard linkage. ; # _item.name "_pdbx_reference_entity_poly_link.insert_code_2" _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_reference_entity_poly_link.value_order _item_description.description " The bond order target for the non-standard linkage." # _item.name "_pdbx_reference_entity_poly_link.value_order" _item.category_id pdbx_reference_entity_poly_link _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalised double bond" pi "pi bond" # save_ # save_pdbx_reference_entity_poly _category.description ; Data items in the PDBX_REFERENCE_ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features. ; _category.id pdbx_reference_entity_poly _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_poly.prd_id" "_pdbx_reference_entity_poly.ref_entity_id" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_entity_poly.prd_id _pdbx_reference_entity_poly.ref_entity_id _pdbx_reference_entity_poly.type _pdbx_reference_entity_poly.db_code _pdbx_reference_entity_poly.db_name PRD_000001 1 "peptide-like" NOR00228 Norine PRD_000006 2 "peptide-like" ? "Semi-synthetic" PRD_000007 3 "peptide-like" NOR00232 Norine PRD_000009 4 "peptide-like" NOR00237 Norine PRD_000010 5 "peptide-like" ? "Semi-synthetic" PRD_000011 6 "peptide-like" ? "Semi-synthetic" ; # save_ # save__pdbx_reference_entity_poly.prd_id _item_description.description ; The value of _pdbx_reference_entity_poly.prd_id is a reference _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_poly.prd_id" _item.category_id pdbx_reference_entity_poly _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_poly.prd_id" _item_linked.parent_name "_pdbx_reference_entity_list.prd_id" # save_ # save__pdbx_reference_entity_poly.ref_entity_id _item_description.description ; The value of _pdbx_reference_entity_poly.ref_entity_id is a reference to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_poly.ref_entity_id" _item.category_id pdbx_reference_entity_poly _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_poly.ref_entity_id" _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id" # save_ # save__pdbx_reference_entity_poly.type _item_description.description " The type of the polymer." # _item.name "_pdbx_reference_entity_poly.type" _item.category_id pdbx_reference_entity_poly _item.mandatory_code no # _item_type.code line # _item_examples.case peptide-like # loop_ _item_enumeration.value _item_enumeration.detail peptide-like "Where the majority of residue linkages are peptide bonds" nucleic-acid-like "Where the majority of residue linkages are nucleotide sugar phosphate bonds" polysaccharide-like "Where the majority of residue linkages are sugar to sugar bonds" oligosaccharide "Where the majority of residue linkages are sugar to sugar bonds" # save_ # save__pdbx_reference_entity_poly.db_code _item_description.description " The database code for this source information" # _item.name "_pdbx_reference_entity_poly.db_code" _item.category_id pdbx_reference_entity_poly _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_poly.db_name _item_description.description " The database name for this source information" # _item.name "_pdbx_reference_entity_poly.db_name" _item.category_id pdbx_reference_entity_poly _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_reference_entity_poly_seq _category.description ; Data items in the PDBX_REFERENCE_ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. ; _category.id pdbx_reference_entity_poly_seq _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_poly_seq.prd_id" "_pdbx_reference_entity_poly_seq.ref_entity_id" "_pdbx_reference_entity_poly_seq.num" "_pdbx_reference_entity_poly_seq.mon_id" "_pdbx_reference_entity_poly_seq.hetero" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_entity_poly_seq.prd_id _pdbx_reference_entity_poly_seq.ref_entity_id _pdbx_reference_entity_poly_seq.num _pdbx_reference_entity_poly_seq.parent_mon_id _pdbx_reference_entity_poly_seq.mon_id _pdbx_reference_entity_poly_seq.observed _pdbx_reference_entity_poly_seq.hetero PRD_000001 1 1 THR THR Y N PRD_000001 1 2 VAL DVA Y N PRD_000001 1 3 PRO PRO Y N PRD_000001 1 4 GLY SAR Y N PRD_000001 1 5 VAL MVA Y N PRD_000001 1 6 . PXZ Y N PRD_000001 1 7 THR THR Y N PRD_000001 1 8 VAL DVA Y N PRD_000001 1 9 PRO PRO Y N PRD_000001 1 10 GLY SAR Y N PRD_000001 1 11 VAL MVA Y N # # ---- data abbreviated ----- ; # save_ # save__pdbx_reference_entity_poly_seq.prd_id _item_description.description ; The value of _pdbx_reference_entity_poly_seq.prd_id is a reference _pdbx_reference_entity_poly.prd_id in the PDBX_REFERENCE_ENTITY_POLY category. ; # _item.name "_pdbx_reference_entity_poly_seq.prd_id" _item.category_id pdbx_reference_entity_poly_seq _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_poly_seq.prd_id" _item_linked.parent_name "_pdbx_reference_entity_poly.prd_id" # save_ # save__pdbx_reference_entity_poly_seq.ref_entity_id _item_description.description ; The value of _pdbx_reference_entity_poly_seq.ref_entity_id is a reference to _pdbx_reference_entity_poly.ref_entity_id in PDBX_REFERENCE_ENTITY_POLY category. ; # _item.name "_pdbx_reference_entity_poly_seq.ref_entity_id" _item.category_id pdbx_reference_entity_poly_seq _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_poly_seq.ref_entity_id" _item_linked.parent_name "_pdbx_reference_entity_poly.ref_entity_id" # save_ # save__pdbx_reference_entity_poly_seq.mon_id _item_description.description " This data item is the chemical component identifier of monomer." # _item.name "_pdbx_reference_entity_poly_seq.mon_id" _item.category_id pdbx_reference_entity_poly_seq _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_entity_poly_seq.parent_mon_id _item_description.description " This data item is the chemical component identifier for the parent component corresponding to this monomer." # _item.name "_pdbx_reference_entity_poly_seq.parent_mon_id" _item.category_id pdbx_reference_entity_poly_seq _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_reference_entity_poly_seq.num _item_description.description ; The value of _pdbx_reference_entity_poly_seq.num must uniquely and sequentially identify a record in the PDBX_REFERENCE_ENTITY_POLY_SEQ list. This value is conforms to author numbering conventions and does not map directly to the numbering conventions used for _entity_poly_seq.num. ; # _item.name "_pdbx_reference_entity_poly_seq.num" _item.category_id pdbx_reference_entity_poly_seq _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_entity_poly_seq.observed _item_description.description " A flag to indicate that this monomer is observed in the instance example." # _item.name "_pdbx_reference_entity_poly_seq.observed" _item.category_id pdbx_reference_entity_poly_seq _item.mandatory_code no # _item_type.code ucode # _item_default.value Y # loop_ _item_enumeration.value _item_enumeration.detail Y observed N "not observed" # _item_examples.case Y # save_ # save__pdbx_reference_entity_poly_seq.hetero _item_description.description " A flag to indicate that sequence heterogeneity at this monomer position." # _item.name "_pdbx_reference_entity_poly_seq.hetero" _item.category_id pdbx_reference_entity_poly_seq _item.mandatory_code yes # _item_type.code ucode # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail Y "sequence is heterogeneous at this monomer" N "sequence is not heterogeneous at this monomer" # _item_examples.case N # save_ # save_pdbx_reference_entity_sequence _category.description " Additional features associated with the reference entity." _category.id pdbx_reference_entity_sequence _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_sequence.prd_id" "_pdbx_reference_entity_sequence.ref_entity_id" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example 1 - Actinomycin ; _category_examples.case ; # loop_ _pdbx_reference_entity_sequence.prd_id _pdbx_reference_entity_sequence.ref_entity_id _pdbx_reference_entity_sequence.type _pdbx_reference_entity_sequence.NRP_flag _pdbx_reference_entity_sequence.one_letter_codes PRD_000001 1 peptide-like Y TVPGVXTVPGV PRD_000006 2 peptide-like Y TVPGVXTVPGV PRD_000007 3 peptide-like Y TVPGVXTVPGV PRD_000009 4 peptide-like Y TVPGVXTVPGV PRD_000010 5 peptide-like Y TVPGVXTVPGV PRD_000011 6 peptide-like Y TVPGVXTVPGV ; # save_ # save__pdbx_reference_entity_sequence.prd_id _item_description.description ; The value of _pdbx_reference_entity_sequence.prd_id is a reference _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_sequence.prd_id" _item.category_id pdbx_reference_entity_sequence _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_sequence.prd_id" _item_linked.parent_name "_pdbx_reference_molecule.prd_id" # save_ # save__pdbx_reference_entity_sequence.ref_entity_id _item_description.description ; The value of _pdbx_reference_entity_sequence.ref_entity_id is a reference to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_sequence.ref_entity_id" _item.category_id pdbx_reference_entity_sequence _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_sequence.ref_entity_id" _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id" # save_ # save__pdbx_reference_entity_sequence.type _item_description.description " The monomer type for the sequence." # _item.name "_pdbx_reference_entity_sequence.type" _item.category_id pdbx_reference_entity_sequence _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case peptide-like saccharide # loop_ _item_enumeration.value _item_enumeration.detail peptide-like . saccharide . # save_ # save__pdbx_reference_entity_sequence.NRP_flag _item_description.description " A flag to indicate a non-ribosomal entity." # _item.name "_pdbx_reference_entity_sequence.NRP_flag" _item.category_id pdbx_reference_entity_sequence _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y non-ribosomal N ribosomal # _item_examples.case Y # save_ # save__pdbx_reference_entity_sequence.one_letter_codes _item_description.description " The one-letter-code sequence for this entity. Non-standard monomers are represented as 'X'." # _item.name "_pdbx_reference_entity_sequence.one_letter_codes" _item.category_id pdbx_reference_entity_sequence _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_reference_entity_src_nat _category.description ; Data items in the PDBX_REFERENCE_ENTITY_SRC_NAT category record details of the source from which the entity was obtained. ; _category.id pdbx_reference_entity_src_nat _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_src_nat.prd_id" "_pdbx_reference_entity_src_nat.ref_entity_id" "_pdbx_reference_entity_src_nat.ordinal" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example 1 - Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_entity_src_nat.prd_id _pdbx_reference_entity_src_nat.ref_entity_id _pdbx_reference_entity_src_nat.ordinal _pdbx_reference_entity_src_nat.taxid _pdbx_reference_entity_src_nat.organism_scientific _pdbx_reference_entity_src_nat.source _pdbx_reference_entity_src_nat.atcc _pdbx_reference_entity_src_nat.db_code _pdbx_reference_entity_src_nat.db_name PRD_000001 1 1 146923 "Streptomyces parvulus" KEGG ? C06770 KEGG PRD_000001 1 2 1892 "Streptomyces anulatus" Norine ? NOR00228 Norine PRD_000001 1 3 1890 "Streptomyces antibioticus" Norine ? NOR00228 Norine PRD_000001 1 4 146923 "Streptomyces parvulus" Norine ? NOR00228 Norine PRD_000002 2 5 1892 "Streptomyces chrysomallus" Norine ? NOR00228 Norine PRD_000003 3 6 1892 "Streptomyces chrysomallus" Norine ? NOR00233 Norine PRD_000003 3 7 1931 "Streptomyces sp." Norine ? NOR00233 Norine ; # save_ # save__pdbx_reference_entity_src_nat.prd_id _item_description.description ; The value of _pdbx_reference_entity_src_nat.prd_id is a reference _pdbx_reference_entity_list.prd_id in the PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_src_nat.prd_id" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_src_nat.prd_id" _item_linked.parent_name "_pdbx_reference_entity_list.prd_id" # save_ # save__pdbx_reference_entity_src_nat.ref_entity_id _item_description.description ; The value of _pdbx_reference_entity_src_nat.ref_entity_id is a reference to _pdbx_reference_entity_list.ref_entity_id in PDBX_REFERENCE_ENTITY_LIST category. ; # _item.name "_pdbx_reference_entity_src_nat.ref_entity_id" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_src_nat.ref_entity_id" _item_linked.parent_name "_pdbx_reference_entity_list.ref_entity_id" # save_ # save__pdbx_reference_entity_src_nat.ordinal _item_description.description ; The value of _pdbx_reference_entity_src_nat.ordinal distinguishes source details for this entity. ; # _item.name "_pdbx_reference_entity_src_nat.ordinal" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_entity_src_nat.organism_scientific _item_description.description " The scientific name of the organism from which the entity was isolated." # _item.name "_pdbx_reference_entity_src_nat.organism_scientific" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case "Mus musculus" # save_ # save__pdbx_reference_entity_src_nat.strain _item_description.description " The strain of the organism from which the entity was isolated." # _item.name "_pdbx_reference_entity_src_nat.strain" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # save_ # save__pdbx_reference_entity_src_nat.taxid _item_description.description " The NCBI TaxId of the organism from which the entity was isolated." # _item.name "_pdbx_reference_entity_src_nat.taxid" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_src_nat.atcc _item_description.description " The Americal Tissue Culture Collection code for organism from which the entity was isolated." # _item.name "_pdbx_reference_entity_src_nat.atcc" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_src_nat.db_code _item_description.description " The database code for this source information" # _item.name "_pdbx_reference_entity_src_nat.db_code" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_src_nat.db_name _item_description.description " The database name for this source information" # _item.name "_pdbx_reference_entity_src_nat.db_name" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_src_nat.source _item_description.description " The data source for this information." # _item.name "_pdbx_reference_entity_src_nat.source" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_entity_src_nat.source_id _item_description.description " A identifier within the data source for this information." # _item.name "_pdbx_reference_entity_src_nat.source_id" _item.category_id pdbx_reference_entity_src_nat _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_reference_molecule_details _category.description ; Data items in the PDBX_REFERENCE_MOLECULE_DETAILS category records textual details about small polymer molecules. ; _category.id pdbx_reference_molecule_details _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_molecule_details.family_prd_id" "_pdbx_reference_molecule_details.ordinal" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_molecule_details.family_prd_id _pdbx_reference_molecule_details.prd_id _pdbx_reference_molecule_details.ordinal _pdbx_reference_molecule_details.source _pdbx_reference_molecule_details.source_id _pdbx_reference_molecule_details.text FAM_000001 PRD_000001 1 Wikipedia ? ; Actinomycin D is primarily used as an investigative tool in cell biology to inhibit transcription. It does this by binding DNA at the transcription initiation complex and preventing elongation by RNA polymerase. Because it can bind DNA duplexes, it can also interfere with DNA replication, although other chemicals such as hydroxyurea are better suited for use in the laboratory as inhibitors of DNA synthesis. ; FAM_000001 PRD_000001 2 DrugBank ? ; A compound composed of a two cyclic peptides attached to a phenoxazine that is derived from streptomyces parvullus. It binds to DNA and inhibits RNA synthesis (transcription), with chain elongation more sensitive than initiation, termination, or release. As a result of impaired mRNA production, protein synthesis also declines after dactinomycin therapy. ; FAM_000001 PRD_000003 3 DOI "DOI:10.1016/S0960-894X(98)00345-X" ; Actinomycin D, C2 and VII, cyclic peptides, inhibit Grb2 SH2 domain association with a phosphotyrosine containing peptide derived from the Shc protein (pTyr317). Actinomycins are the first examples of nonphosphorylated natural ligands of SH2 domain. ; ; # save_ # save__pdbx_reference_molecule_details.family_prd_id _item_description.description ; The value of _pdbx_reference_molecule_details.family_prd_id is a reference to _pdbx_reference_molecule_list.family_prd_id' in category PDBX_REFERENCE_MOLECULE_FAMILY. ; # _item.name "_pdbx_reference_molecule_details.family_prd_id" _item.category_id pdbx_reference_molecule_details _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_details.family_prd_id" _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id" # save_ # save__pdbx_reference_molecule_details.prd_id _item_description.description ; The value of _pdbx_reference_molecule_details.prd_id is a reference to _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. ; # _item.name "_pdbx_reference_molecule_details.prd_id" _item.category_id pdbx_reference_molecule_details _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_details.prd_id" _item_linked.parent_name "_pdbx_reference_molecule.prd_id" # save_ # save__pdbx_reference_molecule_details.ordinal _item_description.description ; The value of _pdbx_reference_molecule_details.ordinal is an ordinal that distinguishes each descriptive text for this entity. ; # _item.name "_pdbx_reference_molecule_details.ordinal" _item.category_id pdbx_reference_molecule_details _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_molecule_details.source _item_description.description " A data source of this information (e.g. PubMed, Merck Index)" # _item.name "_pdbx_reference_molecule_details.source" _item.category_id pdbx_reference_molecule_details _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_molecule_details.source_id _item_description.description " A identifier within the data source for this information." # _item.name "_pdbx_reference_molecule_details.source_id" _item.category_id pdbx_reference_molecule_details _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_molecule_details.text _item_description.description " The text of the description of special aspects of the entity." # _item.name "_pdbx_reference_molecule_details.text" _item.category_id pdbx_reference_molecule_details _item.mandatory_code yes # _item_type.code text # save_ # save_pdbx_reference_molecule_synonyms _category.description ; Data items in the PDBX_REFERENCE_MOLECULE_SYNONYMS category records synonym names for reference entities. ; _category.id pdbx_reference_molecule_synonyms _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_molecule_synonyms.family_prd_id" "_pdbx_reference_molecule_synonyms.prd_id" "_pdbx_reference_molecule_synonyms.ordinal" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_molecule_synonyms.family_prd_id _pdbx_reference_molecule_synonyms.prd_id _pdbx_reference_molecule_synonyms.ordinal _pdbx_reference_molecule_synonyms.source _pdbx_reference_molecule_synonyms.name FAM_000001 PRD_000001 1 PDB "ACTINOMYCIN" FAM_000001 PRD_000001 2 SciFinder ; 3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N,N'-bis(hexadecahydro-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo- 1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-(7CI) ; FAM_000001 PRD_000001 3 SciFinder "Actinomycin C1 (6CI)" FAM_000001 PRD_000001 4 SciFinder "1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine, cyclic peptide deriv." FAM_000001 PRD_000001 5 SciFinder "3H-Phenoxazine, actinomycin D deriv." FAM_000001 PRD_000001 6 SciFinder "Actactinomycin A IV" FAM_000001 PRD_000001 7 SciFinder "Actinomycin 7" ; # save_ # save__pdbx_reference_molecule_synonyms.family_prd_id _item_description.description ; The value of _pdbx_reference_molecule_synonyms.family_prd_id is a reference to _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. ; # _item.name "_pdbx_reference_molecule_synonyms.family_prd_id" _item.category_id pdbx_reference_molecule_synonyms _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_synonyms.family_prd_id" _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id" # save_ # save__pdbx_reference_molecule_synonyms.prd_id _item_description.description ; The value of _pdbx_reference_molecule_synonyms.prd_id is a reference _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. ; # _item.name "_pdbx_reference_molecule_synonyms.prd_id" _item.category_id pdbx_reference_molecule_synonyms _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_synonyms.prd_id" _item_linked.parent_name "_pdbx_reference_molecule.prd_id" # save_ # save__pdbx_reference_molecule_synonyms.ordinal _item_description.description ; The value of _pdbx_reference_molecule_synonyms.ordinal is an ordinal to distinguish synonyms for this entity. ; # _item.name "_pdbx_reference_molecule_synonyms.ordinal" _item.category_id pdbx_reference_molecule_synonyms _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_molecule_synonyms.name _item_description.description " A synonym name for the entity." # _item.name "_pdbx_reference_molecule_synonyms.name" _item.category_id pdbx_reference_molecule_synonyms _item.mandatory_code yes # _item_type.code text # _item_examples.case thiostrepton # save_ # save__pdbx_reference_molecule_synonyms.source _item_description.description " The source of this synonym name for the entity." # _item.name "_pdbx_reference_molecule_synonyms.source" _item.category_id pdbx_reference_molecule_synonyms _item.mandatory_code yes # _item_type.code text # _item_examples.case CAS # save_ # save__pdbx_reference_molecule_synonyms.chem_comp_id _item_description.description ; For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. ; # _item.name "_pdbx_reference_molecule_synonyms.chem_comp_id" _item.category_id pdbx_reference_molecule_synonyms _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case 0Z3 CD9 # save_ # save_pdbx_reference_entity_subcomponents _category.description ; Data items in the PDBX_REFERENCE_ENTITY_SUBCOMPONENTS category records subcomponent sequence from which this entity could be built. ; _category.id pdbx_reference_entity_subcomponents _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_entity_subcomponents.prd_id" "_pdbx_reference_entity_subcomponents.seq" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example: 1 0G6 ; _category_examples.case ; # loop_ _pdbx_reference_entity_subcomponents.prd_id _pdbx_reference_entity_subcomponents.seq _pdbx_reference_entity_subcomponents.chem_comp_id PRD_000001 "DPN PRO ARG 0QE" 0G6 ; # save_ # save__pdbx_reference_entity_subcomponents.prd_id _item_description.description ; The value of _pdbx_reference_entity_subcomponents.prd_id is a reference _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. ; # _item.name "_pdbx_reference_entity_subcomponents.prd_id" _item.category_id pdbx_reference_entity_subcomponents _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_entity_subcomponents.prd_id" _item_linked.parent_name "_pdbx_reference_molecule.prd_id" # save_ # save__pdbx_reference_entity_subcomponents.seq _item_description.description " The subcomponent sequence for the entity." # _item.name "_pdbx_reference_entity_subcomponents.seq" _item.category_id pdbx_reference_entity_subcomponents _item.mandatory_code yes # _item_type.code text # _item_examples.case "ACE DLY GLY DAL DCY DAS DTY DPR DGL DTR DGN DTR DLE DCY DAL DAL NH2" # save_ # save__pdbx_reference_entity_subcomponents.chem_comp_id _item_description.description ; For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. ; # _item.name "_pdbx_reference_entity_subcomponents.chem_comp_id" _item.category_id pdbx_reference_entity_subcomponents _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case 0Z3 CD9 # save_ # save_pdbx_reference_molecule_annotation _category.description ; Data items in the PDBX_REFERENCE_MOLECULE_ANNOTATION category specify additional annotation relevant to the molecular entities. ; _category.id pdbx_reference_molecule_annotation _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_molecule_annotation.family_prd_id" "_pdbx_reference_molecule_annotation.ordinal" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_molecule_annotation.family_prd_id _pdbx_reference_molecule_annotation.prd_id _pdbx_reference_molecule_annotation.ordinal _pdbx_reference_molecule_annotation.source _pdbx_reference_molecule_annotation.type _pdbx_reference_molecule_annotation.text FAM_000001 PRD_000001 1 KEGG Function "RNA polymerase inhibitor" FAM_000001 PRD_000001 2 KEGG Function "antineoplastic" FAM_000001 PRD_000001 3 DrugBank Function "Nucleic Acid Synthesis Inhibitor" FAM_000001 PRD_000001 4 DrugBank Function "Protein Synthesis Inhibitor" FAM_000001 PRD_000001 5 Norine Function "antibiotic" FAM_000001 PRD_000001 6 Norine Function "antitumor" FAM_000001 PRD_000001 7 PubChem Function "transcriptional inhibitor" ; # save_ # save__pdbx_reference_molecule_annotation.family_prd_id _item_description.description ; The value of _pdbx_reference_molecule_annotation.family_prd_id is a reference to _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. ; # _item.name "_pdbx_reference_molecule_annotation.family_prd_id" _item.category_id pdbx_reference_molecule_annotation _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_annotation.family_prd_id" _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id" # save_ # save__pdbx_reference_molecule_annotation.prd_id _item_description.description ; This data item is a pointer to _pdbx_reference_molecule.prd_id in the PDB_REFERENCE_MOLECULE category. ; # _item.name "_pdbx_reference_molecule_annotation.prd_id" _item.category_id pdbx_reference_molecule_annotation _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_annotation.prd_id" _item_linked.parent_name "_pdbx_reference_molecule.prd_id" # save_ # save__pdbx_reference_molecule_annotation.ordinal _item_description.description " This data item distinguishes anotations for this entity." # _item.name "_pdbx_reference_molecule_annotation.ordinal" _item.category_id pdbx_reference_molecule_annotation _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_molecule_annotation.text _item_description.description " Text describing the annotation for this entity." # _item.name "_pdbx_reference_molecule_annotation.text" _item.category_id pdbx_reference_molecule_annotation _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "antigen binding" "glucose transporter activity" # save_ # save__pdbx_reference_molecule_annotation.type _item_description.description " Type of annotation for this entity." # _item.name "_pdbx_reference_molecule_annotation.type" _item.category_id pdbx_reference_molecule_annotation _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case Function Use Pharmacology Mechanism_of_Action Biological_Activity Inhibitor_Class Therapeutic_Category Research_Use Other_annotation # save_ # save__pdbx_reference_molecule_annotation.support _item_description.description ; Text describing the experimentation or computational evidence for the annotation. ; # _item.name "_pdbx_reference_molecule_annotation.support" _item.category_id pdbx_reference_molecule_annotation _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "fluoresence measurements using flow cytometry" "kinase binding assay" # save_ # save__pdbx_reference_molecule_annotation.source _item_description.description " The source of the annoation for this entity." # _item.name "_pdbx_reference_molecule_annotation.source" _item.category_id pdbx_reference_molecule_annotation _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "depositor provided" "from UniProt Entry P200311" # save_ # save__pdbx_reference_molecule_annotation.chem_comp_id _item_description.description ; For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. ; # _item.name "_pdbx_reference_molecule_annotation.chem_comp_id" _item.category_id pdbx_reference_molecule_annotation _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case 0Z3 CD9 # save_ # save_pdbx_reference_molecule_features _category.description " Additional features associated with the reference entity." _category.id pdbx_reference_molecule_features _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_molecule_features.family_prd_id" "_pdbx_reference_molecule_features.prd_id" "_pdbx_reference_molecule_features.ordinal" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_molecule_features.family_prd_id _pdbx_reference_molecule_features.prd_id _pdbx_reference_molecule_features.ordinal _pdbx_reference_molecule_features.source_ordinal _pdbx_reference_molecule_features.source _pdbx_reference_molecule_features.type _pdbx_reference_molecule_features.value FAM_000001 PRD_000001 1 1 CAS External_Reference_ID 50-76-0 FAM_000001 PRD_000001 2 1 Merck External_Reference_ID 14:2800 FAM_000001 PRD_000001 3 1 Beilstein External_Reference_ID 4173766 FAM_000001 PRD_000001 4 1 DrugBank External_Reference_ID DB00970 FAM_000001 PRD_000001 5 1 Norine External_Reference_ID NOR00228 FAM_000001 PRD_000001 6 1 PubChem External_Reference_ID 2019 FAM_000001 PRD_000001 7 1 ChemSpider External_Reference_ID 1942 FAM_000001 PRD_000001 8 1 ChEBI External_Reference_ID 27666 FAM_000001 PRD_000001 9 1 ChemDB External_Reference_ID 3965267 FAM_000001 PRD_000001 10 1 ChemIDplus External_Reference_ID 000050760 FAM_000001 PRD_000001 11 1 ChemBank External_Reference_ID 329 FAM_000001 PRD_000001 12 1 KEGG KEGG_CompoundID C06770 FAM_000001 PRD_000001 13 1 KEGG KEGG_DrugID D00214 FAM_000001 PRD_000001 14 1 MESH MESH_Unique_ID D003609 ; # save_ # save__pdbx_reference_molecule_features.family_prd_id _item_description.description ; The value of _pdbx_reference_molecule_features.family_prd_id is a reference to _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. ; # _item.name "_pdbx_reference_molecule_features.family_prd_id" _item.category_id pdbx_reference_molecule_features _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_features.family_prd_id" _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id" # save_ # save__pdbx_reference_molecule_features.prd_id _item_description.description ; The value of _pdbx_reference_molecule_features.prd_id is a reference _pdbx_reference_molecule.prd_id in the PDBX_REFERENCE_MOLECULE category. ; # _item.name "_pdbx_reference_molecule_features.prd_id" _item.category_id pdbx_reference_molecule_features _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_features.prd_id" _item_linked.parent_name "_pdbx_reference_molecule_list.prd_id" # save_ # save__pdbx_reference_molecule_features.ordinal _item_description.description ; The value of _pdbx_reference_molecule_features.ordinal distinguishes each feature for this entity. ; # _item.name "_pdbx_reference_molecule_features.ordinal" _item.category_id pdbx_reference_molecule_features _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_molecule_features.source_ordinal _item_description.description ; The value of _pdbx_reference_molecule_features.source_ordinal provides the priority order of features from a particular source or database. ; # _item.name "_pdbx_reference_molecule_features.source_ordinal" _item.category_id pdbx_reference_molecule_features _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_reference_molecule_features.type _item_description.description " The entity feature type." # _item.name "_pdbx_reference_molecule_features.type" _item.category_id pdbx_reference_molecule_features _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case FUNCTION "ENZYME INHIBITED" "STRUCTURE IMAGE URL" # save_ # save__pdbx_reference_molecule_features.value _item_description.description " The entity feature value." # _item.name "_pdbx_reference_molecule_features.value" _item.category_id pdbx_reference_molecule_features _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_reference_molecule_features.source _item_description.description " The information source for the component feature." # _item.name "_pdbx_reference_molecule_features.source" _item.category_id pdbx_reference_molecule_features _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case PDB CHEBI DRUGBANK PUBCHEM # save_ # save__pdbx_reference_molecule_features.chem_comp_id _item_description.description ; For entities represented as single molecules, the identifier corresponding to the chemical definition for the molecule. ; # _item.name "_pdbx_reference_molecule_features.chem_comp_id" _item.category_id pdbx_reference_molecule_features _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case 0Z3 CD9 # save_ # save_pdbx_reference_molecule_related_structures _category.description ; Data items in the PDBX_REFERENCE_MOLECULE_RELATED_STRUCTURES category record details of the structural examples in related databases for this entity. ; _category.id pdbx_reference_molecule_related_structures _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_molecule_related_structures.family_prd_id" "_pdbx_reference_molecule_related_structures.ordinal" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example 1 - Actinomycin ; _category_examples.case ; loop_ _pdbx_reference_molecule_related_structures.family_prd_id _pdbx_reference_molecule_related_structures.ordinal _pdbx_reference_molecule_related_structures.citation_id _pdbx_reference_molecule_related_structures.db_name _pdbx_reference_molecule_related_structures.db_accession _pdbx_reference_molecule_related_structures.db_code _pdbx_reference_molecule_related_structures.name _pdbx_reference_molecule_related_structures.formula FAM_000001 1 1 CCDC 144860 POHMUU "2,2'-D-bis(O-Methyltyrosinyl)-actinomycin D ethyl acetate hydrate" "C72 H90 N12 O18" FAM_000001 2 2 CCDC 140332 ZZZGQM "Actinomycin" ? FAM_000001 3 2 CCDC 140333 ZZZGQM01 "Actinomycin" ? FAM_000001 4 3 CCDC 36676 BEJXET "bis(Deoxyguanylyl-(3'-5')-deoxycytidine) actinomycin D hydrate" "C62 H86 N12 O16; 2(C19 H25 N8 O10 P1)" FAM_000001 5 4 CCDC 77327 GIDNUC "Actinomycin D ethanol solvate hydrate" "C62 H86 N12 O16" FAM_000001 6 5 CCDC 128630 ACTDGU01 "Actinomycin D bis(deoxyguanosine) dodecahydrate" ? FAM_000001 7 6 CCDC 455 ACTDGU10 "Actinomycin D bis(deoxyguanosine) dodecahydrate" ? FAM_000001 8 6 CCDC 3032 BRAXGU "7-Bromoactinomycin D bis(deoxyguanosine) undecahydrate" ? ; # save_ # save__pdbx_reference_molecule_related_structures.family_prd_id _item_description.description ; The value of _pdbx_reference_molecule_related_structures.family_prd_id is a reference to _pdbx_reference_molecule_list.family_prd_id in category PDBX_REFERENCE_MOLECULE_FAMILY_LIST. ; # _item.name "_pdbx_reference_molecule_related_structures.family_prd_id" _item.category_id pdbx_reference_molecule_related_structures _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_reference_molecule_related_structures.family_prd_id" _item_linked.parent_name "_pdbx_reference_molecule_list.family_prd_id" # save_ # save__pdbx_reference_molecule_related_structures.ordinal _item_description.description ; The value of _pdbx_reference_molecule_related_structures.ordinal distinguishes related structural data for each entity. ; # _item.name "_pdbx_reference_molecule_related_structures.ordinal" _item.category_id pdbx_reference_molecule_related_structures _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_molecule_related_structures.db_name _item_description.description " The database name for the related structure reference." # _item.name "_pdbx_reference_molecule_related_structures.db_name" _item.category_id pdbx_reference_molecule_related_structures _item.mandatory_code no # _item_type.code text # _item_examples.case CCDC # save_ # save__pdbx_reference_molecule_related_structures.db_code _item_description.description " The database identifier code for the related structure reference." # _item.name "_pdbx_reference_molecule_related_structures.db_code" _item.category_id pdbx_reference_molecule_related_structures _item.mandatory_code no # _item_type.code text # _item_examples.case QEFHUE # save_ # save__pdbx_reference_molecule_related_structures.db_accession _item_description.description " The database accession code for the related structure reference." # _item.name "_pdbx_reference_molecule_related_structures.db_accession" _item.category_id pdbx_reference_molecule_related_structures _item.mandatory_code no # _item_type.code text # _item_examples.case 143108 # save_ # save__pdbx_reference_molecule_related_structures.name _item_description.description " The chemical name for the structure entry in the related database" # _item.name "_pdbx_reference_molecule_related_structures.name" _item.category_id pdbx_reference_molecule_related_structures _item.mandatory_code no # _item_type.code text # _item_examples.case actinomycn # save_ # save__pdbx_reference_molecule_related_structures.formula _item_description.description ; The formula for the reference entity. Formulae are written according to the rules: 1. Only recognised element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count, but in general parentheses are not used. 4. The order of elements depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. ; # _item.name "_pdbx_reference_molecule_related_structures.formula" _item.category_id pdbx_reference_molecule_related_structures _item.mandatory_code no # _item_type.code text # _item_examples.case "C18 H19 N7 O8 S" # save_ # save__pdbx_reference_molecule_related_structures.citation_id _item_description.description " A link to related reference information in the citation category." # _item.name "_pdbx_reference_molecule_related_structures.citation_id" _item.category_id pdbx_reference_molecule_related_structures _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_reference_molecule_related_structures.citation_id" _item_linked.parent_name "_citation.id" # save_ # save_pdbx_struct_group_list _category.description ; Data items in the PDBX_STRUCT_GROUP_LIST define groups of related components or atoms. ; _category.id pdbx_struct_group_list _category.mandatory_code no # _category_key.name "_pdbx_struct_group_list.struct_group_id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_group_list.struct_group_id _pdbx_struct_group_list.name _pdbx_struct_group_list.type _pdbx_struct_group_list.group_enumeration_type _pdbx_struct_group_list.description 1 DECAPLANIN MolecularComplex component ; Decaplanin is a tricyclic glycopeptide. The scaffold is a heptapeptide with the configuration D-D-L-D-D-L-L, glycosylated by a monosaccharide and a disaccharide ; ; # save_ # save__pdbx_struct_group_list.struct_group_id _item_description.description " The unique identifier for the group." # _item.name "_pdbx_struct_group_list.struct_group_id" _item.category_id pdbx_struct_group_list _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_struct_group_list.name _item_description.description " The name of the group." # _item.name "_pdbx_struct_group_list.name" _item.category_id pdbx_struct_group_list _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_struct_group_list.type _item_description.description " A selected list of group types." # _item.name "_pdbx_struct_group_list.type" _item.category_id pdbx_struct_group_list _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "Molecular Complex" "Molecule composed of polymer and non-polymer components" "Heterogen Complex" "Molecule composed of non-polymer components" "TLS group" "Component and/or atom selection defining a TLS group" "NCS group" "Component and/or atom selection defining an NCS group" # save_ # save__pdbx_struct_group_list.group_enumeration_type _item_description.description ; The manner in which the group is defined. Groups consist of collections within the set of deposited coordinates which can be defined in terms of a list of chemical components in category PDBX_STRUCT_GROUP_COMPONENTS, ranges of chemical components in PDBX_STRUCT_GROUP_COMPONENT_RANGE, or as individual atoms using _atom_site.pdbx_group_id. Groups can be composed of selections from multiple categories in which case the enumeration types are separated by commas. ; # _item.name "_pdbx_struct_group_list.group_enumeration_type" _item.category_id pdbx_struct_group_list _item.mandatory_code yes # _item_type.code ucode-alphanum-csv # loop_ _item_enumeration.value _item_enumeration.detail atom "group assigned by atom site" component "group assigned by component(s)" component_range "group assigned by component range(s)" # loop_ _item_examples.case _item_examples.detail component "a list of components" component,component_range "a selection of listed components and component range selections" # save_ # save__pdbx_struct_group_list.description _item_description.description " The description of the group." # _item.name "_pdbx_struct_group_list.description" _item.category_id pdbx_struct_group_list _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_struct_group_list.selection _item_description.description " A qualification of the subset of atoms in the group." # _item.name "_pdbx_struct_group_list.selection" _item.category_id pdbx_struct_group_list _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail all "all atoms in specified range" mnc "main chain atoms only" sdc "side chain atoms only" # save_ # save__pdbx_struct_group_list.selection_details _item_description.description " A text description of subset of the atom selection in the group." # _item.name "_pdbx_struct_group_list.selection_details" _item.category_id pdbx_struct_group_list _item.mandatory_code no # _item_type.code text # save_ # save__atom_site.pdbx_struct_group_id _item_description.description ; The value of _atom_site.pdbx_struct_group_id identifies the group or groups assigned to this atom. This is a reference to the identifier for group definition in category PDBX_STRUCT_GROUP_LIST. Multiple groups identifiers are encoded as a comma separated list. ; # _item.name "_atom_site.pdbx_struct_group_id" _item.category_id atom_site _item.mandatory_code no # _item_type.code ucode-alphanum-csv # loop_ _item_examples.case _item_examples.detail C1 "atom assigned to individual group C1" C1,C2,C3 "atom assigned to multiple groups C1, C2 and C3" # save_ # save_pdbx_struct_group_components _category.description ; Data items in the PDBX_STRUCT_GROUP_COMPONENTS category list component-level group assignments within the entry. Groups are defined and described in category PDBX_STRUCT_GROUP_LIST. ; _category.id pdbx_struct_group_components _category.mandatory_code no # _category_key.name "_pdbx_struct_group_components.ordinal" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_struct_group_components.ordinal _pdbx_struct_group_components.struct_group_id _pdbx_struct_group_components.PDB_model_num _pdbx_struct_group_components.auth_seq_id _pdbx_struct_group_components.auth_comp_id _pdbx_struct_group_components.auth_asym_id _pdbx_struct_group_components.PDB_ins_code 1 1 1 1 MLU A . 2 1 1 2 OMZ A . 3 1 1 3 ASN A . 4 1 1 4 GHP A . 5 1 1 5 GHP A . 6 1 1 6 OMX A . 7 1 1 7 3FG A . 8 1 1 8 ERE A . 9 1 1 9 BGC A . 10 1 1 10 RAM A . # .... abbreviated .... # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; # save_ # save__pdbx_struct_group_components.ordinal _item_description.description ; The value of _pdbx_struct_group_components.ordinal must uniquely identify each item in the PDBX_STRUCT_GROUP_COMPONENTS list. This is an integer serial number. ; # _item.name "_pdbx_struct_group_components.ordinal" _item.category_id pdbx_struct_group_components _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_group_components.struct_group_id _item_description.description ; The value of _pdbx_struct_group_components.group_id identifies the group assignment for the component. This is a reference to the identifier for group definition in category PDBX_STRUCT_GROUP_LIST. ; # _item.name "_pdbx_struct_group_components.struct_group_id" _item.category_id pdbx_struct_group_components _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_group_components.struct_group_id" _item_linked.parent_name "_pdbx_struct_group_list.struct_group_id" # save_ # save__pdbx_struct_group_components.PDB_model_num _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.PDB_model_num" _item.category_id pdbx_struct_group_components _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_group_components.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_struct_group_components.auth_asym_id _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.auth_asym_id" _item.category_id pdbx_struct_group_components _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_components.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_group_components.auth_comp_id _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.auth_comp_id" _item.category_id pdbx_struct_group_components _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_components.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_group_components.auth_seq_id _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.auth_seq_id" _item.category_id pdbx_struct_group_components _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_components.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_group_components.PDB_ins_code _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.PDB_ins_code" _item.category_id pdbx_struct_group_components _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_components.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_struct_group_components.label_asym_id _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.label_asym_id" _item.category_id pdbx_struct_group_components _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_components.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_group_components.label_comp_id _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.label_comp_id" _item.category_id pdbx_struct_group_components _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_group_components.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_struct_group_components.label_seq_id _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.label_seq_id" _item.category_id pdbx_struct_group_components _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_group_components.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_struct_group_components.label_alt_id _item_description.description ; Part of the identifier for the component in this group assignment. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_components.label_alt_id" _item.category_id pdbx_struct_group_components _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_components.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save_pdbx_struct_group_component_range _category.description ; Data items in the PDBX_STRUCT_GROUP_COMPONENT_RANGE category define a structural group as a continuous span chemical components. ; _category.id pdbx_struct_group_component_range _category.mandatory_code no # _category_key.name "_pdbx_struct_group_component_range.ordinal" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_group_component_range.ordinal _pdbx_struct_group_component_range.struct_group_id _pdbx_struct_group_component_range.PDB_model_num _pdbx_struct_group_component_range.beg_auth_seq_id _pdbx_struct_group_component_range.beg_auth_comp_id _pdbx_struct_group_component_range.beg_auth_asym_id _pdbx_struct_group_component_range.beg_PDB_ins_code _pdbx_struct_group_component_range.end_auth_seq_id _pdbx_struct_group_component_range.end_auth_comp_id _pdbx_struct_group_component_range.end_auth_asym_id _pdbx_struct_group_component_range.end_PDB_ins_code 1 1 1 1 MLU A . 10 RAM A . # .... abbreviated .... ; # save_ # save__pdbx_struct_group_component_range.ordinal _item_description.description ; The value of _pdbx_struct_group_component_range.id must uniquely identify a record in the PDBX_STRUCT_GROUP_COMPONENT_RANGE list. ; # _item.name "_pdbx_struct_group_component_range.ordinal" _item.category_id pdbx_struct_group_component_range _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_group_component_range.struct_group_id _item_description.description ; This data item is a pointer to _pdbx_struct_group_list.struct_group_id in the PDBX_STRUCT_GROUP_LIST category. ; # _item.name "_pdbx_struct_group_component_range.struct_group_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_group_component_range.struct_group_id" _item_linked.parent_name "_pdbx_struct_group_list.struct_group_id" # save_ # save__pdbx_struct_group_component_range.PDB_model_num _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.PDB_model_num" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_group_component_range.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_struct_group_component_range.beg_auth_asym_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.beg_auth_asym_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.beg_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_group_component_range.beg_auth_comp_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.beg_auth_comp_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.beg_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_group_component_range.beg_auth_seq_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.beg_auth_seq_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.beg_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_group_component_range.beg_PDB_ins_code _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.beg_PDB_ins_code" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.beg_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_struct_group_component_range.beg_label_asym_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.beg_label_asym_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.beg_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_group_component_range.beg_label_comp_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.beg_label_comp_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_group_component_range.beg_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_struct_group_component_range.beg_label_seq_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.beg_label_seq_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_struct_group_component_range.beg_label_alt_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.beg_label_alt_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.beg_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_struct_group_component_range.end_auth_asym_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.end_auth_asym_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.end_auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_struct_group_component_range.end_auth_comp_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.end_auth_comp_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.end_auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_struct_group_component_range.end_auth_seq_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.end_auth_seq_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.end_auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_struct_group_component_range.end_PDB_ins_code _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.end_PDB_ins_code" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.end_PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_struct_group_component_range.end_label_asym_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.end_label_asym_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.end_label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_struct_group_component_range.end_label_comp_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.end_label_comp_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_group_component_range.end_label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_struct_group_component_range.end_label_seq_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.end_label_seq_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_struct_group_component_range.end_label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_struct_group_component_range.end_label_alt_id _item_description.description ; Part of the identifier for the component range in this group assignment. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_group_component_range.end_label_alt_id" _item.category_id pdbx_struct_group_component_range _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_group_component_range.end_label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save_pdbx_prd_audit _category.description ; Data items in the PDBX_PRD_AUDIT category records the status and tracking information for this molecule. ; _category.id pdbx_prd_audit _category.mandatory_code no # loop_ _category_key.name "_pdbx_prd_audit.prd_id" "_pdbx_prd_audit.date" "_pdbx_prd_audit.action_type" # loop_ _category_group.id inclusive_group pdbx_group bird_dictionary_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_prd_audit.prd_id _pdbx_prd_audit.date _pdbx_prd_audit.processing_site _pdbx_prd_audit.action_type _pdbx_prd_audit.annotator PRD_0000001 2011-12-01 RCSB 'Create molecule' JY PRD_0000001 2011-12-05 RCSB 'Modify sequence' MZ ; # save_ # save__pdbx_prd_audit.prd_id _item_description.description ; This data item is a pointer to _pdbx_reference_molecule.prd_id in the pdbx_reference_molecule category. ; # _item.name "_pdbx_prd_audit.prd_id" _item.category_id pdbx_prd_audit _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_prd_audit.prd_id" _item_linked.parent_name "_pdbx_reference_molecule.prd_id" # save_ # save__pdbx_prd_audit.date _item_description.description " The date associated with this audit record." # _item.name "_pdbx_prd_audit.date" _item.category_id pdbx_prd_audit _item.mandatory_code yes # _item_type.code yyyy-mm-dd # save_ # save__pdbx_prd_audit.annotator _item_description.description " The initials of the annotator creating of modifying the molecule." # _item.name "_pdbx_prd_audit.annotator" _item.category_id pdbx_prd_audit _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case JO SJ KB # save_ # save__pdbx_prd_audit.processing_site _item_description.description " An identifier for the wwPDB site creating or modifying the molecule." # _item.name "_pdbx_prd_audit.processing_site" _item.category_id pdbx_prd_audit _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case RCSB PDBE PDBJ BMRB PDBC # loop_ _item_enumeration.value RCSB PDBE PDBJ BMRB PDBC # save_ # save__pdbx_prd_audit.details _item_description.description " Additional details decribing this change." # _item.name "_pdbx_prd_audit.details" _item.category_id pdbx_prd_audit _item.mandatory_code no # _item_type.code text # _item_examples.case "Revise molecule sequence." # save_ # save__pdbx_prd_audit.action_type _item_description.description " The action associated with this audit record." # _item.name "_pdbx_prd_audit.action_type" _item.category_id pdbx_prd_audit _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "Initial release" . "Create molecule" . "Modify type" . "Modify class" . "Modify molecule name" . "Modify representation" . "Modify sequence" . "Modify linkage" . "Modify taxonomy organism" . "Modify audit" . "Other modification" . "Obsolete molecule" . # save_ # save_pdbx_family_prd_audit _category.description ; Data items in the PDBX_FAMILY_PRD_AUDIT category records the status and tracking information for this family. ; _category.id pdbx_family_prd_audit _category.mandatory_code no # loop_ _category_key.name "_pdbx_family_prd_audit.family_prd_id" "_pdbx_family_prd_audit.date" "_pdbx_family_prd_audit.action_type" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_family_prd_audit.family_prd_id _pdbx_family_prd_audit.date _pdbx_family_prd_audit.processing_site _pdbx_family_prd_audit.action_type _pdbx_family_prd_audit.annotator FAM_0000001 2011-12-01 RCSB 'Create family' JY FAM_0000001 2011-12-05 RCSB 'Modify sequence' MZ ; # save_ # save__pdbx_family_prd_audit.family_prd_id _item_description.description ; This data item is a pointer to _pdbx_reference_molecule_family.family_prd_id in the pdbx_reference_molecule category. ; # _item.name "_pdbx_family_prd_audit.family_prd_id" _item.category_id pdbx_family_prd_audit _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_family_prd_audit.family_prd_id" _item_linked.parent_name "_pdbx_reference_molecule_family.family_prd_id" # save_ # save__pdbx_family_prd_audit.date _item_description.description " The date associated with this audit record." # _item.name "_pdbx_family_prd_audit.date" _item.category_id pdbx_family_prd_audit _item.mandatory_code yes # _item_type.code yyyy-mm-dd # save_ # save__pdbx_family_prd_audit.annotator _item_description.description " The initials of the annotator creating of modifying the family." # _item.name "_pdbx_family_prd_audit.annotator" _item.category_id pdbx_family_prd_audit _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case JO SJ KB # save_ # save__pdbx_family_prd_audit.processing_site _item_description.description " An identifier for the wwPDB site creating or modifying the family." # _item.name "_pdbx_family_prd_audit.processing_site" _item.category_id pdbx_family_prd_audit _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case RCSB PDBE PDBJ BMRB PDBC # save_ # save__pdbx_family_prd_audit.details _item_description.description " Additional details decribing this change." # _item.name "_pdbx_family_prd_audit.details" _item.category_id pdbx_family_prd_audit _item.mandatory_code no # _item_type.code text # _item_examples.case "Revise molecule sequence." # save_ # save__pdbx_family_prd_audit.action_type _item_description.description " The action associated with this audit record." # _item.name "_pdbx_family_prd_audit.action_type" _item.category_id pdbx_family_prd_audit _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "Initial release" . "Create family" . "Add PRD" . "Remove PRD" . "Modify family name" . "Modify synonyms" . "Modify annotation" . "Modify family classification" . "Modify feature" . "Modify related structures" . "Modify molecule details" . "Modify citation" . "Other modification" . "Obsolete family" . "Create family" . "Modify sequence" . "Other modification" . "Obsolete familyt" . # save_ # save_pdbx_molecule _category.description ; Data items in the PDBX_MOLECULE category identify reference molecules within a PDB entry. ; _category.id pdbx_molecule _category.mandatory_code no # loop_ _category_key.name "_pdbx_molecule.prd_id" "_pdbx_molecule.instance_id" "_pdbx_molecule.asym_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_molecule.instance_id _pdbx_molecule.prd_id _pdbx_molecule.asym_id 1 PRD_050001 X 1 PRD_050001 Y 1 PRD_050001 Z ; # save_ # save__pdbx_molecule.prd_id _item_description.description ; The value of _pdbx_molecule.prd_id is the PDB accession code for this reference molecule. ; # _item.name "_pdbx_molecule.prd_id" _item.category_id pdbx_molecule _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_molecule.instance_id _item_description.description ; The value of _pdbx_molecule.instance_id is identifies a particular molecule in the molecule list. ; # _item.name "_pdbx_molecule.instance_id" _item.category_id pdbx_molecule _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_molecule.asym_id _item_description.description " A reference to _struct_asym.id in the STRUCT_ASYM category." # _item.name "_pdbx_molecule.asym_id" _item.category_id pdbx_molecule _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case A B # save_ # save_pdbx_molecule_features _category.description ; Data items in the PDBX_MOLECULE_FEATURES category record features of molecules within a PDB entry. ; _category.id pdbx_molecule_features _category.mandatory_code no # _category_key.name "_pdbx_molecule_features.prd_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_molecule_features.prd_id _pdbx_molecule_features.name _pdbx_molecule_features.type _pdbx_molecule_features.class PRD_000001 "Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" ; # save_ # save__pdbx_molecule_features.prd_id _item_description.description ; The value of _pdbx_molecule_features.prd_id is the accession code for this reference molecule. ; # _item.name "_pdbx_molecule_features.prd_id" _item.category_id pdbx_molecule_features _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_molecule_features.class _item_description.description " Broadly defines the function of the molecule." # _item.name "_pdbx_molecule_features.class" _item.category_id pdbx_molecule_features _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value Antagonist Antibiotic Anticancer Anticoagulant Antifungal Antigen Antiinflammatory Antimicrobial Antineoplastic Antiparasitic Antiretroviral Anthelmintic Antithrombotic Antitumor Antiviral "CASPASE inhibitor" "Chaperone binding" "Enzyme inhibitor" "Drug delivery" "Glycan component" "Growth factor" Immunosuppressant Inducer Inhibitor Lantibiotic Metabolism "Metal transport" Nutrient Oxidation-reduction "Protein binding" Receptor "Substrate analog" "Synthetic opioid" "Thrombin inhibitor" "Transition state mimetic" "Transport activator" "Trypsin inhibitor" Toxin Unknown "Water retention" "Anticoagulant, Antithrombotic" "Antibiotic, Antimicrobial" "Antibiotic, Anthelmintic" "Antibiotic, Antineoplastic" "Antimicrobial, Antiretroviral" "Antimicrobial, Antitumor" "Antimicrobial, Antiparasitic, Antibiotic" "Thrombin inhibitor, Trypsin inhibitor" # save_ # save__pdbx_molecule_features.type _item_description.description " Defines the structural classification of the molecule." # _item.name "_pdbx_molecule_features.type" _item.category_id pdbx_molecule_features _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value "Amino acid" Aminoglycoside Anthracycline Anthraquinone Ansamycin Chalkophore Chromophore Glycopeptide "Cyclic depsipeptide" "Cyclic lipopeptide" "Cyclic peptide" Heterocyclic "Imino sugar" "Keto acid" Lipoglycopeptide Lipopeptide Macrolide Non-polymer Nucleoside Oligopeptide Oligosaccharide Peptaibol Peptide-like Polycyclic Polypeptide Polysaccharide Quinolone Thiolactone Thiopeptide Siderophore Unknown "Chalkophore, Polypeptide" # loop_ _item_examples.case Peptide-like Macrolide # save_ # save__pdbx_molecule_features.name _item_description.description " A name of the molecule." # _item.name "_pdbx_molecule_features.name" _item.category_id pdbx_molecule_features _item.mandatory_code no # _item_type.code text # _item_examples.case thiostrepton # save_ # save__pdbx_molecule_features.details _item_description.description " Additional details describing the molecule." # _item.name "_pdbx_molecule_features.details" _item.category_id pdbx_molecule_features _item.mandatory_code no # _item_type.code text # save_ # save__chem_comp_atom.pdbx_residue_numbering _item_description.description " Preferred residue numbering in the BIRD definition." # _item.name "_chem_comp_atom.pdbx_residue_numbering" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code int # save_ # save__chem_comp_atom.pdbx_polymer_type _item_description.description " Is the atom in a polymer or non-polymer subcomponent in the BIRD definition." # _item.name "_chem_comp_atom.pdbx_polymer_type" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value polymer non-polymer # save_ # save__chem_comp_atom.pdbx_ref_id _item_description.description " A reference to _pdbx_reference_entity_list.ref_entity_id" # _item.name "_chem_comp_atom.pdbx_ref_id" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code ucode # save_ # save__chem_comp_atom.pdbx_component_id _item_description.description " A reference to _pdbx_reference_entity_list.component_id" # _item.name "_chem_comp_atom.pdbx_component_id" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_family_group_index _category.description ; Data items in the PDBX_FAMILY_GROUP_INDEX category record the family membership in family groups. ; _category.id pdbx_family_group_index _category.mandatory_code no # loop_ _category_key.name "_pdbx_family_group_index.id" "_pdbx_family_group_index.family_prd_id" # loop_ _category_group.id inclusive_group pdbx_group bird_family_dictionary_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_family_group_index.id _pdbx_family_group_index.family_prd_id FGR_0000001 FAM_0000001 FGR_0000001 FAM_0000002 FGR_0000001 FAM_0000021 FGR_0000002 FAM_0000022 FGR_0000002 FAM_0000023 # ..... ; # save_ # save__pdbx_family_group_index.id _item_description.description " This data item is the identifier for the a group of related BIRD families." # _item.name "_pdbx_family_group_index.id" _item.category_id pdbx_family_group_index _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_family_group_index.family_prd_id _item_description.description ; This data item is a reference to the BIRD identifier for families. This data item is a pointer to _pdbx_reference_molecule_family.family_prd_id in the pdbx_reference_molecule category. ; # _item.name "_pdbx_family_group_index.family_prd_id" _item.category_id pdbx_family_group_index _item.mandatory_code yes # _item_type.code ucode # save_ # save_pdbx_distant_solvent_atoms _category.description ; Data items in the PDBX_DISTANT_SOLVENT_ATOMS category list the solvent atoms remote from any macromolecule. ; _category.id pdbx_distant_solvent_atoms _category.mandatory_code no # _category_key.name "_pdbx_distant_solvent_atoms.id" # loop_ _category_group.id inclusive_group pdbx_group # _pdbx_category_description.id pdbx_distant_solvent_atoms _pdbx_category_description.description "The following solvent molecules are further than 3.5 angstroms away from macromolecule atoms in the asymmetric unit that are available for hydrogen bonding. Solvent molecules in extended hydration shells separated by 3.5 angstroms or less are not listed." # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_distant_solvent_atoms.id _pdbx_distant_solvent_atoms.PDB_model_num _pdbx_distant_solvent_atoms.auth_comp_id _pdbx_distant_solvent_atoms.auth_asym_id _pdbx_distant_solvent_atoms.auth_seq_id _pdbx_distant_solvent_atoms.PDB_ins_code _pdbx_distant_solvent_atoms.auth_atom_id _pdbx_distant_solvent_atoms.label_alt_id _pdbx_distant_solvent_atoms.neighbor_macromolecule_distance _pdbx_distant_solvent_atoms.neighbor_ligand_distance 1 1 HOH W 412 . O . 7.3 . 2 1 HOH W 413 . O . 8.4 . 3 1 HOH W 414 . O . 7.2 . 4 1 HOH W 415 . O . 8.3 . # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; # save_ # save__pdbx_distant_solvent_atoms.id _item_description.description ; The value of _pdbx_distant_solvent_atoms.id must uniquely identify each item in the PDBX_DISTANT_SOLVENT_ATOMS list. This is an integer serial number. ; # _item.name "_pdbx_distant_solvent_atoms.id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_distant_solvent_atoms.PDB_model_num _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.PDB_model_num" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_distant_solvent_atoms.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_distant_solvent_atoms.auth_asym_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.auth_asym_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_distant_solvent_atoms.auth_atom_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.auth_atom_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_distant_solvent_atoms.auth_comp_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.auth_comp_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_distant_solvent_atoms.auth_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_distant_solvent_atoms.auth_seq_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.auth_seq_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_distant_solvent_atoms.PDB_ins_code _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.PDB_ins_code" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_distant_solvent_atoms.label_alt_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.label_alt_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_distant_solvent_atoms.label_atom_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.label_atom_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code no # _item_type.code atcode # save_ # save__pdbx_distant_solvent_atoms.label_asym_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.label_asym_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_distant_solvent_atoms.label_asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__pdbx_distant_solvent_atoms.label_comp_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.label_comp_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_distant_solvent_atoms.label_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_distant_solvent_atoms.label_seq_id _item_description.description ; Part of the identifier for the distant solvent atom. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_distant_solvent_atoms.label_seq_id" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_distant_solvent_atoms.neighbor_macromolecule_distance _item_description.description ; Distance to closest neighboring macromolecule atom. ; # _item.name "_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_distant_solvent_atoms.neighbor_ligand_distance _item_description.description ; Distance to closest neighboring ligand or solvent atom. ; # _item.name "_pdbx_distant_solvent_atoms.neighbor_ligand_distance" _item.category_id pdbx_distant_solvent_atoms _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__struct_conn.pdbx_leaving_atom_flag _item_description.description ; This data item identifies if the linkage has displaced leaving atoms on both, one or none of the connected atoms forming the linkage. Leaving atoms are defined within their chemical defintions of each connected component. ; # _item.name "_struct_conn.pdbx_leaving_atom_flag" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value both one none # save_ # save_pdbx_struct_special_symmetry _category.description ; Data items in the PDBX_STRUCT_SPECIAL_SYMMETRY category list the molecular components that lie on special symmetry positions. ; _category.id pdbx_struct_special_symmetry _category.mandatory_code no # _category_key.name "_pdbx_struct_special_symmetry.id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_struct_special_symmetry.id _pdbx_struct_special_symmetry.PDB_model_num _pdbx_struct_special_symmetry.auth_comp_id _pdbx_struct_special_symmetry.auth_asym_id _pdbx_struct_special_symmetry.auth_seq_id _pdbx_struct_special_symmetry.PDB_ins_code _pdbx_struct_special_symmetry.label_alt_id 1 1 ATP Q 412 . . # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; # save_ # save__pdbx_struct_special_symmetry.id _item_description.description ; The value of _pdbx_struct_special_symmetry.id must uniquely identify each item in the PDBX_STRUCT_SPECIAL_SYMMETRY list. This is an integer serial number. ; # _item.name "_pdbx_struct_special_symmetry.id" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_special_symmetry.PDB_model_num _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.PDB_model_num" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_struct_special_symmetry.PDB_model_num" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # save_ # save__pdbx_struct_special_symmetry.auth_asym_id _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.auth_asym_id" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_special_symmetry.auth_comp_id _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.auth_comp_id" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_special_symmetry.auth_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_struct_special_symmetry.auth_seq_id _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.auth_seq_id" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_special_symmetry.PDB_ins_code _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.PDB_ins_code" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_special_symmetry.label_alt_id _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.label_alt_id" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_struct_special_symmetry.label_asym_id _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.label_asym_id" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_struct_special_symmetry.label_asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__pdbx_struct_special_symmetry.label_comp_id _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.label_comp_id" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_struct_special_symmetry.label_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_struct_special_symmetry.label_seq_id _item_description.description ; Part of the identifier for the molecular component. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_special_symmetry.label_seq_id" _item.category_id pdbx_struct_special_symmetry _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_reference_publication_list _category.description ; Data items in the PDBX_REFERENCE_PUBLICATION_LIST hold reference information related to PDB citation data. ; _category.id pdbx_reference_publication_list _category.mandatory_code no # _category_key.name "_pdbx_reference_publication_list.publication_abbrev" # loop_ _category_group.id inclusive_group database_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_reference_publication_list.publication_abbrev _pdbx_reference_publication_list.ASTM_code_type _pdbx_reference_publication_list.ASTM_code_value _pdbx_reference_publication_list.country _pdbx_reference_publication_list.ISSN_code_type _pdbx_reference_publication_list.ISSN_code_value _pdbx_reference_publication_list.start_year _pdbx_reference_publication_list.end_year 'acc.CHEM.RES.' ASTM ACHRE4 US ISSN 0001-4842 ? ? ; # save_ # save__pdbx_reference_publication_list.publication_abbrev _item_description.description " Abbreviated name of the reference publication." # _item.name "_pdbx_reference_publication_list.publication_abbrev" _item.category_id pdbx_reference_publication_list _item.mandatory_code yes # _item_type.code line # _item_examples.case "J. Mol. Biol." # save_ # save__pdbx_reference_publication_list.ASTM_code_type _item_description.description ; The American Society for Testing and Materials (ASTM) code type. ; # _item.name "_pdbx_reference_publication_list.ASTM_code_type" _item.category_id pdbx_reference_publication_list _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_reference_publication_list.ASTM_code_value _item_description.description ; The American Society for Testing and Materials (ASTM) code assignment. ; # _item.name "_pdbx_reference_publication_list.ASTM_code_value" _item.category_id pdbx_reference_publication_list _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_reference_publication_list.ISSN_code_type _item_description.description " The International Standard Serial Number (ISSN/ISBN/ESSN) code type." # _item.name "_pdbx_reference_publication_list.ISSN_code_type" _item.category_id pdbx_reference_publication_list _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_reference_publication_list.ISSN_code_value _item_description.description " The International Standard Serial Number (ISSN) code value." # _item.name "_pdbx_reference_publication_list.ISSN_code_value" _item.category_id pdbx_reference_publication_list _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_reference_publication_list.country _item_description.description " The country/region of publication." # _item.name "_pdbx_reference_publication_list.country" _item.category_id pdbx_reference_publication_list _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_reference_publication_list.start_year _item_description.description " Year in which publications began operation.." # _item.name "_pdbx_reference_publication_list.start_year" _item.category_id pdbx_reference_publication_list _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_reference_publication_list.end_year _item_description.description " Year in which publication terminated operation." # _item.name "_pdbx_reference_publication_list.end_year" _item.category_id pdbx_reference_publication_list _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_nmr_assigned_chem_shift_list _category.description ; Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values. ; _category.id pdbx_nmr_assigned_chem_shift_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_assigned_chem_shift_list.entry_id" "_pdbx_nmr_assigned_chem_shift_list.id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_assigned_chem_shift_list # save_ # save__pdbx_nmr_assigned_chem_shift_list.chem_shift_13C_err _item_description.description ; The value assigned as the error for all 13C chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_13C_err" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code float # _item_examples.case 0.1 # save_ # save__pdbx_nmr_assigned_chem_shift_list.chem_shift_15N_err _item_description.description ; The value assigned as the error for all 15N chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_15N_err" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code float # _item_examples.case 0.2 # save_ # save__pdbx_nmr_assigned_chem_shift_list.chem_shift_19F_err _item_description.description ; The value assigned as the error for all 19F chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_19F_err" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code float # _item_examples.case 0.01 # save_ # save__pdbx_nmr_assigned_chem_shift_list.chem_shift_1H_err _item_description.description ; The value assigned as the error for all 1H chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_1H_err" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code float # _item_examples.case 0.01 # save_ # save__pdbx_nmr_assigned_chem_shift_list.chem_shift_2H_err _item_description.description ; The value assigned as the error for all 2H chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_2H_err" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code float # _item_examples.case 0.01 # save_ # save__pdbx_nmr_assigned_chem_shift_list.chem_shift_31P_err _item_description.description ; The value assigned as the error for all 31P chemical shifts reported in the chemical shift list. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_31P_err" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code float # _item_examples.case 0.1 # save_ # save__pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id _item_description.description ; Pointer to '_pdbx_nmr_chem_shift_reference.id' ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id" _pdbx_item_description.description "Previously specified chemical shift reference set for this set of chemical shifts." # save_ # save__pdbx_nmr_assigned_chem_shift_list.conditions_id _item_description.description ; Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id' ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.conditions_id" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.conditions_id" _pdbx_item_description.description "Previously specified sample conditions for this set of chemical shifts." # save_ # save__pdbx_nmr_assigned_chem_shift_list.data_file_name _item_description.description ; The name of the file submitted with a deposition that contains the quantitative chemical shift data. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.data_file_name" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.data_file_name" _pdbx_item_description.description "The name of the uploaded chemical shift data." # save_ # save__pdbx_nmr_assigned_chem_shift_list.details _item_description.description ; Text describing the reported assigned chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.details" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_nmr_assigned_chem_shift_list.entry_id _item_description.description ; Pointer to '_entry.ID' ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.entry_id" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code yes # _item_type.code code # _item_examples.case 2DSX # save_ # save__pdbx_nmr_assigned_chem_shift_list.error_derivation_method _item_description.description ; Method used to derive the estimated error in the reported chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.error_derivation_method" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_nmr_assigned_chem_shift_list.id _item_description.description ; An integer value that uniquely identifies a list of assigned chemical shifts from other sets of assigned chemical shifts in the entry. ; # loop_ _item.name _item.category_id _item.mandatory_code "_pdbx_nmr_assigned_chem_shift_list.id" pdbx_nmr_assigned_chem_shift_list yes "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" pdbx_nmr_chem_shift_experiment yes "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id" pdbx_nmr_systematic_chem_shift_offset yes "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" pdbx_nmr_chem_shift_software yes # loop_ _item_linked.child_name _item_linked.parent_name "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" "_pdbx_nmr_assigned_chem_shift_list.id" # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.id" _pdbx_item_description.description "The number that uniquely identifies this chemical shift list from the others listed in the entry." # save_ # save_pdbx_nmr_chem_shift_experiment _category.description ; Items in the chem_shift_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported assigned chemical shifts. ; _category.id pdbx_nmr_chem_shift_experiment _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_chem_shift_experiment.experiment_id" "_pdbx_nmr_chem_shift_experiment.entry_id" "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_chem_shift_experiment # save_ # save__pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id _item_description.description ; Pointer to '_pdbx_nmr_assigned_chem_shift_list.ID' ; # _item.name "_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id" _item.category_id pdbx_nmr_chem_shift_experiment _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_nmr_chem_shift_experiment.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_chem_shift_experiment.entry_id" _item.category_id pdbx_nmr_chem_shift_experiment _item.mandatory_code yes # _item_type.code code # _item_examples.case 2DSX # save_ # save__pdbx_nmr_chem_shift_experiment.experiment_id _item_description.description ; Pointer to '_pdbx_nmr_exptl.experiment.id' ; # _item.name "_pdbx_nmr_chem_shift_experiment.experiment_id" _item.category_id pdbx_nmr_chem_shift_experiment _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_chem_shift_experiment.experiment_id" _pdbx_item_description.description "Previously specified NMR experiments used to derive this set of chemical shifts." # save_ # save__pdbx_nmr_chem_shift_experiment.experiment_name _item_description.description ; The name of an experiment used to determine the data reported. ; # _item.name "_pdbx_nmr_chem_shift_experiment.experiment_name" _item.category_id pdbx_nmr_chem_shift_experiment _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_nmr_chem_shift_experiment.sample_state _item_description.description ; Physical state of the sample either anisotropic or isotropic. ; # _item.name "_pdbx_nmr_chem_shift_experiment.sample_state" _item.category_id pdbx_nmr_chem_shift_experiment _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail isotropic ? anisotropic ? # save_ # save__pdbx_nmr_chem_shift_experiment.solution_id _item_description.description ; Pointer to '_pdbx_nmr_exptl_sample.solution_id' ; # _item.name "_pdbx_nmr_chem_shift_experiment.solution_id" _item.category_id pdbx_nmr_chem_shift_experiment _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_nmr_chem_shift_ref _category.description ; Items in the pdbx_nmr_chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts. ; _category.id pdbx_nmr_chem_shift_ref _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_chem_shift_ref.atom_type" "_pdbx_nmr_chem_shift_ref.atom_isotope_number" "_pdbx_nmr_chem_shift_ref.mol_common_name" "_pdbx_nmr_chem_shift_ref.entry_id" "_pdbx_nmr_chem_shift_ref.chem_shift_reference_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_nmr_chem_shift_ref.atom_group _pdbx_nmr_chem_shift_ref.atom_isotope_number _pdbx_nmr_chem_shift_ref.atom_type _pdbx_nmr_chem_shift_ref.chem_shift_reference_id _pdbx_nmr_chem_shift_ref.chem_shift_units _pdbx_nmr_chem_shift_ref.chem_shift_val _pdbx_nmr_chem_shift_ref.correction_val _pdbx_nmr_chem_shift_ref.entry_id _pdbx_nmr_chem_shift_ref.external_ref_axis _pdbx_nmr_chem_shift_ref.external_ref_loc _pdbx_nmr_chem_shift_ref.external_ref_sample_geometry _pdbx_nmr_chem_shift_ref.indirect_shift_ratio _pdbx_nmr_chem_shift_ref.mol_common_name _pdbx_nmr_chem_shift_ref.rank _pdbx_nmr_chem_shift_ref.ref_correction_type _pdbx_nmr_chem_shift_ref.ref_method _pdbx_nmr_chem_shift_ref.ref_type _pdbx_nmr_chem_shift_ref.solvent "methyl protons" 1 H 1 ppm 0.000 ? 1ABC ? ? ? 1.00000000 DSS ? ? external direct ? "methyl protons" 13 C 1 ppm 0.000 ? 1ABC ? ? ? 0.251449530 DSS ? ? external indirect ? "methyl protons" 15 N 1 ppm 0.000 ? 1ABC ? ? ? 0.101329118 DSS ? ? external indirect ? ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_chem_shift_ref # save_ # save__pdbx_nmr_chem_shift_ref.atom_group _item_description.description ; Group of atoms within a molecule whose chemical shift was used as the standard chemical shift reference for the defined observed nuclei. ; # _item.name "_pdbx_nmr_chem_shift_ref.atom_group" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.atom_group" _pdbx_item_description.description "Molecular group used as reference for this nucleus." # loop_ _item_enumeration.value _item_enumeration.detail "carbonyl carbon" ? fluorine ? "methyl carbon" ? "methyl carbons" ? "methyl protons" ? "methylene carbons" ? "methylene protons" ? nitrogen ? protons ? phosphorus ? # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_chem_shift_ref.atom_group" "methyl carbons" . "_pdbx_nmr_chem_shift_ref.atom_group" "methyl protons" . "_pdbx_nmr_chem_shift_ref.atom_group" "methylene protons" . "_pdbx_nmr_chem_shift_ref.atom_group" "methylene carbons" . "_pdbx_nmr_chem_shift_ref.atom_group" fluorine . "_pdbx_nmr_chem_shift_ref.atom_group" "carbonyl carbon" . "_pdbx_nmr_chem_shift_ref.atom_group" nitrogen . "_pdbx_nmr_chem_shift_ref.atom_group" protons . "_pdbx_nmr_chem_shift_ref.atom_group" phosphorus . # _item_examples.case "methyl protons" # save_ # save__pdbx_nmr_chem_shift_ref.atom_isotope_number _item_description.description ; The mass number for the chemical element defined by the tag '_pdbx_nmr_chem_shift_ref.atom_type' or any of its related tags. ; # _item.name "_pdbx_nmr_chem_shift_ref.atom_isotope_number" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code yes # _item_type.code int # _item_examples.case 2 # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.atom_isotope_number" _pdbx_item_description.description "The mass number for the chemical element." # save_ # save__pdbx_nmr_chem_shift_ref.atom_type _item_description.description ; The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc). ; # _item.name "_pdbx_nmr_chem_shift_ref.atom_type" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code yes # _item_type.code code # _item_examples.case H # save_ # save__pdbx_nmr_chem_shift_ref.chem_shift_reference_id _item_description.description ; Pointer to '_pdbx_nmr_chem_shift_reference.id' ; # _item.name "_pdbx_nmr_chem_shift_ref.chem_shift_reference_id" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_nmr_chem_shift_ref.chem_shift_units _item_description.description ; Units for the chemical shift value assigned to the atoms of the chemical shift reference. ; # _item.name "_pdbx_nmr_chem_shift_ref.chem_shift_units" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.chem_shift_units" _pdbx_item_description.description "Units for the chemical shift." # loop_ _item_enumeration.value _item_enumeration.detail ppm "parts per million" Hz Hertz # _item_examples.case ppm # save_ # save__pdbx_nmr_chem_shift_ref.chem_shift_val _item_description.description ; Value assigned to the chemical shift of the reference compound. ; # _item.name "_pdbx_nmr_chem_shift_ref.chem_shift_val" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code yes # _item_type.code float # _item_examples.case 4.78 # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.chem_shift_val" _pdbx_item_description.description "Chemical shift of the reference atom(s)." # save_ # save__pdbx_nmr_chem_shift_ref.correction_val _item_description.description ; An uniform correction value that was applied because of an extenuating circumstance such as data collection at an unusual temperature. ; # _item.name "_pdbx_nmr_chem_shift_ref.correction_val" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _item_type.code float # _item_examples.case 0.1 # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.correction_val" _pdbx_item_description.description "An uniform correction value applied to the chemical shifts." # save_ # save__pdbx_nmr_chem_shift_ref.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_chem_shift_ref.entry_id" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code yes # _item_type.code code # _item_examples.case 2DSX # save_ # save__pdbx_nmr_chem_shift_ref.external_ref_axis _item_description.description ; The axis of the external chemical shift reference sample relative to the static field (Bo) of the spectrometer. ; # _item.name "_pdbx_nmr_chem_shift_ref.external_ref_axis" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.external_ref_axis" _pdbx_item_description.description "When external (capillary) is used as a referencing method, the axis of the external chemical shift reference sample relative to the static field (Bo) of the spectrometer." # loop_ _item_enumeration.value _item_enumeration.detail parallel ? perpendicular ? # _item_examples.case parallel # save_ # save__pdbx_nmr_chem_shift_ref.external_ref_loc _item_description.description ; External chemical shift references are defined as either located within the sample (e.g., as a capillary) or external to the sample and are inserted into the spectrometer before, after, or both before and after the sample containing the molecular system studied in the entry. ; # _item.name "_pdbx_nmr_chem_shift_ref.external_ref_loc" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "insert at center of experimental sample tube" ? "insert at outer edge of experimental sample tube" ? "insert at center of a separate sample tube" ? "insert at outer edge of a separate sample tube" ? "separate tube (no insert) similar to the experimental sample tube" ? "separate tube (no insert) not similar to the experimental sample tube" ? other ? # _item_examples.case "insert at center of experimental sample tube" # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.external_ref_loc" _pdbx_item_description.description "When external (capillary) is used as a referencing method, the location of the sample tube." # save_ # save__pdbx_nmr_chem_shift_ref.external_ref_sample_geometry _item_description.description ; The geometrical shape of the external reference sample. ; # _item.name "_pdbx_nmr_chem_shift_ref.external_ref_sample_geometry" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.external_ref_sample_geometry" _pdbx_item_description.description "When external (capillary) is used as a referencing method, the geometrical shape of the external reference sample." # loop_ _item_enumeration.value _item_enumeration.detail cylindrical ? spherical ? other ? # _item_examples.case spherical # save_ # save__pdbx_nmr_chem_shift_ref.indirect_shift_ratio _item_description.description ; The Chi value used in calculating the chemical shift referencing values for nuclei that are referenced indirectly. The values used should be those recommended by the IUPAC Taskforce on the deposition of data to the public databases (Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998). ; # _item.name "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio" _pdbx_item.mandatory_code yes # _item_default.value 1 # _item_type.code float # _item_examples.case 0.25144953 # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.indirect_shift_ratio" _pdbx_item_description.description "For indirectly referenced chemical shifts, the Chi value used in calculating the chemical shift. The values used should be those recommended by the IUPAC Taskforce on the deposition of data to the public databases (Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998).)" # save_ # save__pdbx_nmr_chem_shift_ref.mol_common_name _item_description.description ; Common name or abbreviation used in the literature for the molecule used as a chemical shift reference. ; # _item.name "_pdbx_nmr_chem_shift_ref.mol_common_name" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.mol_common_name" _pdbx_item_description.description "Common name or abbreviation for the reference molecule, as used in the literature." # _pdbx_item_enumeration_details.name "_pdbx_nmr_chem_shift_ref.mol_common_name" # loop_ _item_enumeration.value _item_enumeration.detail DSS "H; C; and N methyl protons" TSP "H; C; and N methyl protons" TMSP "H methyl protons" water "H protons" DMSO "H methyl protons" DMSO-d5 "H methyl proton" DMSO-d6 "H methyl deuterons" methanol "H methyl protons" TMS "H methyl protons" methionine "H methyl protons" acetonitrile "H methyl protons" alanine "C carbonyl carbons" acetate "C methyl carbons" glucose "C methyl carbons" dioxane "C methylene carbons" adamantane "C methylene carbons" "ammonium chloride" "N ammonium nitrogen" "[15N] ammonium chloride" "N ammonium nitrogen" "ammonium hydroxide" "N ammonium nitrogen" "ammonium nitrate" "N ammonium nitrogen" "[15N] ammonium nitrate" "N ammonium nitrogen" "[15N, 15N] ammonium nitrate" "N ammonium nitrogen" "ammonium nitrite" "N ammonium nitrogen" "ammonium sulfate" "N ammonium nitrogen" "[15N] ammonium sulfate" "N ammonium nitrogen" "liquid anhydrous ammonia" "N ammonium nitrogen" formamide "N ammonium nitrogen" Histidine "N nitrogen" "[15N] nitric acid" "N nitrogen" Nitromethane "N nitro group" "[15N] nitromethane" "N nitro group" "N-acetyl-valine (NAV)" "N nitrogen" urea "N nitrogen" "phosphoric acid" "P phosphate" "phosphoric acid (85%)" "P phosphate" TMP "P phosphate" "cadmium perchlorate" "Cd cadmium" "Deuterium Oxide" "D deuterium" TFA "F Trifluoromethyl fluorines" TFE "F Trifluoromethyl fluorines" # _item_examples.case DSS # save_ # save__pdbx_nmr_chem_shift_ref.rank _item_description.description ; The rank of the chemical shift reference. A primary reference is the one used in reporting the data. A secondary reference would be the compound in the sample or used as an external reference. ; # _item.name "_pdbx_nmr_chem_shift_ref.rank" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _item_type.code code # _item_examples.case 1 # save_ # save__pdbx_nmr_chem_shift_ref.ref_correction_type _item_description.description ; If a correction value is applied to calculate the reported chemical shifts the source of the correction (pH; temperature; etc.). ; # _item.name "_pdbx_nmr_chem_shift_ref.ref_correction_type" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _item_type.code line # _item_examples.case temperature # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.ref_correction_type" _pdbx_item_description.description "If a correction value is applied to calculate the reported chemical shifts, what is the source of the correction (pH; temperature; etc.)?" # _pdbx_item_enumeration_details.name "_pdbx_nmr_chem_shift_ref.ref_correction_type" _pdbx_item_enumeration_details.closed_flag no # save_ # save__pdbx_nmr_chem_shift_ref.ref_method _item_description.description ; The chemical shift reference may be either internal (the compound is located in the sample) or external (the compound is in a container external to the sample). ; # _item.name "_pdbx_nmr_chem_shift_ref.ref_method" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_chem_shift_ref.ref_method" _pdbx_item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_chem_shift_ref.ref_method" _pdbx_item_description.description "The reference molecule may be either internal (the compound is within the sample) or external (the reference compound is in a separate sample or capillary tube)." # _pdbx_item_examples.name "_pdbx_nmr_chem_shift_ref.ref_method" _pdbx_item_examples.case "external (capillary)" _pdbx_item_examples.detail . # loop_ _item_enumeration.value _item_enumeration.detail internal ? external ? na "not applicable" # _item_examples.case internal # save_ # save__pdbx_nmr_chem_shift_ref.ref_type _item_description.description ; The reference type may be either direct (against a value measured with a chemical compound) or indirect (calculated from chemical shift ratios). ; # _item.name "_pdbx_nmr_chem_shift_ref.ref_type" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_chem_shift_ref.ref_type" _pdbx_item.mandatory_code yes # loop_ _item_enumeration.value _item_enumeration.detail direct ? indirect ? # _item_examples.case direct # save_ # save__pdbx_nmr_chem_shift_ref.solvent _item_description.description ; Solvent used for the external reference sample. ; # _item.name "_pdbx_nmr_chem_shift_ref.solvent" _item.category_id pdbx_nmr_chem_shift_ref _item.mandatory_code no # _item_type.code line # _item_examples.case CHCL3 # save_ # save_pdbx_nmr_chem_shift_reference _category.description ; Items in the chem_shift_reference category define a set of chemical shift referencing parameters. ; _category.id pdbx_nmr_chem_shift_reference _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_chem_shift_reference.entry_id" "_pdbx_nmr_chem_shift_reference.id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; _pdbx_nmr_chem_shift_reference.carbon_shifts_flag ? _pdbx_nmr_chem_shift_reference.details "External DSS sample" _pdbx_nmr_chem_shift_reference.entry_id 1ABC _pdbx_nmr_chem_shift_reference.id 1 _pdbx_nmr_chem_shift_reference.label chemical_shift_reference_ ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_chem_shift_reference # save_ # save__pdbx_nmr_chem_shift_reference.carbon_shifts_flag _item_description.description ; A value indicating if 13C chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC chemical shift referencing parameters have been used. ; # _item.name "_pdbx_nmr_chem_shift_reference.carbon_shifts_flag" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail no "13C chemical shifts are not being deposited" yes "13C chemical shifts are being deposited" "yes with IUPAC referencing" "13C chemical shifts are being deposited and the shifts are referenced using the IUPAC recommendations" # _item_examples.case "yes with IUPAC referencing" # save_ # save__pdbx_nmr_chem_shift_reference.details _item_description.description ; Text providing additional information regarding the reported chemical shift referencing values or methods. ; # _item.name "_pdbx_nmr_chem_shift_reference.details" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_nmr_chem_shift_reference.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_chem_shift_reference.entry_id" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code yes # _item_type.code code # _item_examples.case 2SNS # save_ # save__pdbx_nmr_chem_shift_reference.id _item_description.description ; An integer value that uniquely identifies a set of chemical shift reference values from other sets of chemical shift referencing values. ; # _item.name "_pdbx_nmr_chem_shift_reference.id" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_chem_shift_reference.id" _pdbx_item_description.description "The number that uniquely identifies this set of chemical shift references from the others listed in this entry." # save_ # save__pdbx_nmr_chem_shift_reference.label _item_description.description ; A descriptive label that uniquely identifies this list of chemical shift referencing parameters used in reporting assigned chemical shifts and other chemical shift data. ; # _item.name "_pdbx_nmr_chem_shift_reference.label" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code yes # _item_default.value chemical_shift_reference_1 # _item_type.code line # _item_examples.case chemical_shift_reference_1 # _pdbx_item_description.name "_pdbx_nmr_chem_shift_reference.label" _pdbx_item_description.description "A name that uniquely identifies this set of chemical shift references from the others listed in this entry." # save_ # save__pdbx_nmr_chem_shift_reference.nitrogen_shifts_flag _item_description.description ; A value indicating if 15N chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC chemical shift referencing parameters have been used. ; # _item.name "_pdbx_nmr_chem_shift_reference.nitrogen_shifts_flag" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail no ? yes ? "yes with IUPAC referencing" ? # _item_examples.case yes # save_ # save__pdbx_nmr_chem_shift_reference.other_shifts_flag _item_description.description ; A value indicating if chemical shifts other than 1H, 13C, 15N, or 31P are being deposited. ; # _item.name "_pdbx_nmr_chem_shift_reference.other_shifts_flag" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code no # _item_default.value no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail no ? yes ? # save_ # save__pdbx_nmr_chem_shift_reference.phosphorus_shifts_flag _item_description.description ; A value indicating if 31P chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC chemical shift referencing parameters have been used. ; # _item.name "_pdbx_nmr_chem_shift_reference.phosphorus_shifts_flag" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code no # _item_default.value no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail no ? yes ? "yes with IUPAC referencing" ? # save_ # save__pdbx_nmr_chem_shift_reference.proton_shifts_flag _item_description.description ; A value indicating if 1H chemical shifts are being deposited and if IUPAC chemical shift referencing was used. This item is a user interface item that is used to trigger the automated population of chemical shift referencing tags if IUPAC chemical shift referencing parameters have been used. Please indicate yes or no$ if you are depositing 1H chemical shifts. ; # _item.name "_pdbx_nmr_chem_shift_reference.proton_shifts_flag" _item.category_id pdbx_nmr_chem_shift_reference _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail no ? yes ? "yes with IUPAC referencing" ? # save_ # save_pdbx_nmr_chem_shift_software _category.description ; Items in the chem_shift_software category provide pointers to the software category and methods category. ; _category.id pdbx_nmr_chem_shift_software _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_chem_shift_software.software_id" "_pdbx_nmr_chem_shift_software.entry_id" "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_chem_shift_software # save_ # save__pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id _item_description.description ; Pointer to '_pdbx_nmr_assigned_chem_shift_list.id' ; # _item.name "_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id" _item.category_id pdbx_nmr_chem_shift_software _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_nmr_chem_shift_software.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_chem_shift_software.entry_id" _item.category_id pdbx_nmr_chem_shift_software _item.mandatory_code yes # _item_type.code code # _item_examples.case 2DSX # save_ # save__pdbx_nmr_chem_shift_software.software_id _item_description.description ; Pointer to '_pdbx_nmr_software.ordinal' ; # _item.name "_pdbx_nmr_chem_shift_software.software_id" _item.category_id pdbx_nmr_chem_shift_software _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _pdbx_item_description.name "_pdbx_nmr_chem_shift_software.software_id" _pdbx_item_description.description "Previously specified software type used to derive this set of chemical shifts." # save_ # save_pdbx_nmr_constraint_file _category.description ; Items in the pdbx_nmr_constraint_file category record the name of the constraint file, the software used to calculate conformers with the constraint file, and the characteristics of the constraints in the constraint file. ; _category.id pdbx_nmr_constraint_file _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_constraint_file.constraint_filename" "_pdbx_nmr_constraint_file.constraint_type" "_pdbx_nmr_constraint_file.constraint_subtype" "_pdbx_nmr_constraint_file.entry_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_constraint_file # save_ # save__pdbx_nmr_constraint_file.constraint_filename _item_description.description ; Name of the uploaded file that contains the constraint data. ; # _item.name "_pdbx_nmr_constraint_file.constraint_filename" _item.category_id pdbx_nmr_constraint_file _item.mandatory_code yes # _item_type.code line # _item_examples.case sns_constraints.txt # _pdbx_item.name "_pdbx_nmr_constraint_file.constraint_filename" _pdbx_item.mandatory_code yes # save_ # save__pdbx_nmr_constraint_file.constraint_number _item_description.description ; Number of constraints of this type and subtype in the file. ; # _item.name "_pdbx_nmr_constraint_file.constraint_number" _item.category_id pdbx_nmr_constraint_file _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_constraint_file.constraint_number" _pdbx_item.mandatory_code yes # _item_type.code int # _item_examples.case 2045 # _item_range.minimum 0 _item_range.maximum . # save_ # save__pdbx_nmr_constraint_file.constraint_subtype _item_description.description ; Specific type of constraint. ; # _item.name "_pdbx_nmr_constraint_file.constraint_subtype" _item.category_id pdbx_nmr_constraint_file _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "Not applicable" ? NOE ? "NOE buildup" ? "NOE not seen" ? PRE ? "PRE solvent" ? CSP ? "general distance" ? "alignment tensor" ? chirality ? "dipolar recoupling" ? prochirality ? "disulfide bond" ? "hydrogen bond" ? "spin diffusion" ? symmetry ? RDC ? ROE ? peptide ? ring ? # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_constraint_file.constraint_subtype" NOE . "_pdbx_nmr_constraint_file.constraint_subtype" "NOE buildup" . "_pdbx_nmr_constraint_file.constraint_subtype" "NOE not seen" . "_pdbx_nmr_constraint_file.constraint_subtype" RDC . "_pdbx_nmr_constraint_file.constraint_subtype" ROE . "_pdbx_nmr_constraint_file.constraint_subtype" PRE . "_pdbx_nmr_constraint_file.constraint_subtype" "PRE solvent" . "_pdbx_nmr_constraint_file.constraint_subtype" CSP . "_pdbx_nmr_constraint_file.constraint_subtype" "hydrogen bond" . "_pdbx_nmr_constraint_file.constraint_subtype" "dipolar recoupling" . "_pdbx_nmr_constraint_file.constraint_subtype" "disulfide bond" . "_pdbx_nmr_constraint_file.constraint_subtype" "general distance" . "_pdbx_nmr_constraint_file.constraint_subtype" "alignment tensor" . "_pdbx_nmr_constraint_file.constraint_subtype" peptide . "_pdbx_nmr_constraint_file.constraint_subtype" "spin diffusion" . "_pdbx_nmr_constraint_file.constraint_subtype" symmetry . "_pdbx_nmr_constraint_file.constraint_subtype" chirality . "_pdbx_nmr_constraint_file.constraint_subtype" prochirality . "_pdbx_nmr_constraint_file.constraint_subtype" ring . "_pdbx_nmr_constraint_file.constraint_subtype" "Not applicable" . # _item_examples.case NOE # save_ # save__pdbx_nmr_constraint_file.constraint_type _item_description.description ; The general type of constraint (distance, torsion angle, RDC, etc.) ; # _item.name "_pdbx_nmr_constraint_file.constraint_type" _item.category_id pdbx_nmr_constraint_file _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "carbohydrate dihedral angle" ? distance ? "dipolar coupling" ? "protein dihedral angle" ? "nucleic acid dihedral angle" ? "coupling constant" ? "chemical shift" ? "other angle" ? "chemical shift anisotropy" ? "hydrogen exchange" ? "line broadening" ? "pseudocontact shift" ? "intervector projection angle" ? "protein peptide planarity" ? "protein other kinds of constraints" ? "nucleic acid base planarity" ? "nucleic acid other kinds of constraints" ? # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_constraint_file.constraint_type" distance . "_pdbx_nmr_constraint_file.constraint_type" "dipolar coupling" . "_pdbx_nmr_constraint_file.constraint_type" "coupling constant" . "_pdbx_nmr_constraint_file.constraint_type" "protein dihedral angle" . "_pdbx_nmr_constraint_file.constraint_type" "nucleic acid dihedral angle" . "_pdbx_nmr_constraint_file.constraint_type" "protein peptide planarity" . "_pdbx_nmr_constraint_file.constraint_type" "nucleic acid base planarity" . "_pdbx_nmr_constraint_file.constraint_type" "hydrogen exchange" . "_pdbx_nmr_constraint_file.constraint_type" "chemical shift" . "_pdbx_nmr_constraint_file.constraint_type" "chemical shift anisotropy" . "_pdbx_nmr_constraint_file.constraint_type" "pseudocontact shift" . "_pdbx_nmr_constraint_file.constraint_type" "line broadening" . "_pdbx_nmr_constraint_file.constraint_type" "intervector projection angle" . "_pdbx_nmr_constraint_file.constraint_type" "carbohydrate dihedral angle" . "_pdbx_nmr_constraint_file.constraint_type" "nucleic acid other kinds of constraints" . "_pdbx_nmr_constraint_file.constraint_type" "protein other kinds of constraints" . "_pdbx_nmr_constraint_file.constraint_type" "other angle" . # _item_examples.case distance # save_ # save__pdbx_nmr_constraint_file.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_constraint_file.entry_id" _item.category_id pdbx_nmr_constraint_file _item.mandatory_code yes # _item_type.code code # _item_examples.case 2SNS # save_ # save__pdbx_nmr_constraint_file.id _item_description.description ; Local unique identifier for the listed constraint file. ; # _item.name "_pdbx_nmr_constraint_file.id" _item.category_id pdbx_nmr_constraint_file _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_nmr_constraint_file.software_name _item_description.description ; Name of the software application that the listed constraint file is used as input. ; # _item.name "_pdbx_nmr_constraint_file.software_name" _item.category_id pdbx_nmr_constraint_file _item.mandatory_code no # _item_type.code line # _item_examples.case XPLOR-NIH # _pdbx_item.name "_pdbx_nmr_constraint_file.software_name" _pdbx_item.mandatory_code yes # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_constraint_file.software_name" AMBER . "_pdbx_nmr_constraint_file.software_name" ARIA . "_pdbx_nmr_constraint_file.software_name" CNS . "_pdbx_nmr_constraint_file.software_name" CYANA . "_pdbx_nmr_constraint_file.software_name" DISCOVER . "_pdbx_nmr_constraint_file.software_name" TALOS . "_pdbx_nmr_constraint_file.software_name" X-PLOR . "_pdbx_nmr_constraint_file.software_name" XPLOR-NIH . "_pdbx_nmr_constraint_file.software_name" NMR-STAR . # _pdbx_item_enumeration_details.name "_pdbx_nmr_constraint_file.software_name" _pdbx_item_enumeration_details.closed_flag no # save_ # save__pdbx_nmr_constraint_file.software_ordinal _item_description.description ; Pointer to _software.ordinal ; # _item.name "_pdbx_nmr_constraint_file.software_ordinal" _item.category_id pdbx_nmr_constraint_file _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_nmr_exptl_sample_conditions.details _item_description.description ; General details describing conditions of both the sample and the environment during measurements. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.details" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code text # _item_examples.case ; The high salinity of the sample may have contributed to overheating of the sample during experiments with long saturation periods like the TOCSY experiments. ; # save_ # save__pdbx_nmr_exptl_sample_conditions.ionic_strength_err _item_description.description ; Estimate of the standard error for the value for the sample ionic strength. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_err" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code float # _item_examples.case 0.2 # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_err" _pdbx_item_description.description "Estimate of the standard error for the sample ionic strength." # save_ # save__pdbx_nmr_exptl_sample_conditions.ionic_strength_units _item_description.description ; Units for the value of the sample condition ionic strength.. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.ionic_strength_units" _pdbx_item_description.description "Units of the sample condition ionic strength." # loop_ _item_enumeration.value _item_enumeration.detail M ? mM ? "Not defined" ? # _item_examples.case M # save_ # save__pdbx_nmr_exptl_sample_conditions.label _item_description.description ; A descriptive label that uniquely identifies this set of sample conditions. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.label" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.label" _pdbx_item.mandatory_code yes # _item_default.value sample_conditions_1 # _item_type.code line # _item_examples.case conditions_1 # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.label" _pdbx_item_description.description "A name that uniquely identifies this set of sample conditions from the others listed in the entry." # save_ # save__pdbx_nmr_exptl_sample_conditions.pH_err _item_description.description ; Estimate of the standard error for the value for the sample pH. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.pH_err" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code float # _item_examples.case 0.05 # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pH_err" _pdbx_item_description.description "Estimate of the standard error for the sample pH." # save_ # save__pdbx_nmr_exptl_sample_conditions.pH_units _item_description.description ; Units for the value of the sample condition pH. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.pH_units" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.pH_units" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pH_units" _pdbx_item_description.description "Units of the sample condition pH." # loop_ _item_enumeration.value _item_enumeration.detail pH ? pD ? pH* ? "Not defined" ? # _item_examples.case pH # save_ # save__pdbx_nmr_exptl_sample_conditions.pressure_err _item_description.description ; Estimate of the standard error for the value for the sample pressure. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.pressure_err" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code float # _item_examples.case 0.01 # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.pressure_err" _pdbx_item_description.description "Estimate of the standard error for the sample pressure." # save_ # save__pdbx_nmr_exptl_sample_conditions.temperature_err _item_description.description ; Estimate of the standard error for the value for the sample temperature. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.temperature_err" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code float # _item_examples.case 0.2 # _pdbx_item_description.name "_pdbx_nmr_exptl_sample_conditions.temperature_err" _pdbx_item_description.description "Estimate of the standard error for the sample temperature." # save_ # save__pdbx_nmr_exptl_sample_conditions.temperature_units _item_description.description ; Units for the value of the sample condition temperature. ; # _item.name "_pdbx_nmr_exptl_sample_conditions.temperature_units" _item.category_id pdbx_nmr_exptl_sample_conditions _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_exptl_sample_conditions.temperature_units" _pdbx_item.mandatory_code yes # _pdbx_item_enumeration.name "_pdbx_nmr_exptl_sample_conditions.temperature_units" _pdbx_item_enumeration.value K _pdbx_item_enumeration.detail kelvin # loop_ _item_enumeration.value _item_enumeration.detail K Kelvin C Centigrade "Not defined" ? # _item_examples.case K # save_ # save__pdbx_nmr_exptl.spectrometer_id _item_description.description ; Pointer to '_pdbx_nmr_spectrometer.spectrometer_id' ; # _item.name "_pdbx_nmr_exptl.spectrometer_id" _item.category_id pdbx_nmr_exptl _item.mandatory_code no # _item_type.code int # _pdbx_item.name "_pdbx_nmr_exptl.spectrometer_id" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_exptl.spectrometer_id" _pdbx_item_description.description "The previously specified NMR spectrometer ID and information identifying the spectrometer used for each of these experiments." # save_ # save__pdbx_nmr_exptl.sample_state _item_description.description ; Physical state of the sample either anisotropic or isotropic. ; # _item.name "_pdbx_nmr_exptl.sample_state" _item.category_id pdbx_nmr_exptl _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_exptl.sample_state" _pdbx_item.mandatory_code yes # _item_default.value isotropic # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_exptl.sample_state" _pdbx_item_description.description "Physical state of the sample, either anisotropic or isotropic." # loop_ _item_enumeration.value _item_enumeration.detail isotropic ? anisotropic ? # _item_examples.case isotropic # save_ # save__pdbx_nmr_sample_details.label _item_description.description ; A value that uniquely identifies this sample from the other samples listed in the entry. ; # _item.name "_pdbx_nmr_sample_details.label" _item.category_id pdbx_nmr_sample_details _item.mandatory_code no # _item_default.value sample_1 # _item_type.code line # _item_examples.case 15N_sample # _pdbx_item.name "_pdbx_nmr_sample_details.label" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_sample_details.label" _pdbx_item_description.description "A name that uniquely identifies this sample from the others listed in the entry." # save_ # save__pdbx_nmr_sample_details.type _item_description.description ; A descriptive term for the sample that defines the general physical properties of the sample. ; # _item.name "_pdbx_nmr_sample_details.type" _item.category_id pdbx_nmr_sample_details _item.mandatory_code no # _item_default.value solution # _item_type.code line # _pdbx_item.name "_pdbx_nmr_sample_details.type" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_sample_details.type" _pdbx_item_description.description "The term that best describes the general physical properties of the sample." # loop_ _item_enumeration.value _item_enumeration.detail solution ? solid ? bicelle ? emulsion ? fiber "solid-state fiber sample" "filamentous virus" ? "gel solution" "gel samples used for solution NMR" "gel solid" "gel samples used for solid-state NMR" liposome ? membrane ? micelle ? "lyophilized powder" ? "oriented membrane film" ? "fibrous protein" ? "polycrystalline powder" ? "reverse micelle" ? "single crystal" ? # _item_examples.case bicelle # save_ # save__pdbx_nmr_sample_details.details _item_description.description ; Brief description of the sample providing additional information not captured by other items in the category. ; # _item.name "_pdbx_nmr_sample_details.details" _item.category_id pdbx_nmr_sample_details _item.mandatory_code no # _item_type.code text # _item_examples.case ; The added glycerol was used to raise the viscosity of the solution to 1.05 poisson. ; # _pdbx_item_description.name "_pdbx_nmr_sample_details.details" _pdbx_item_description.description "Brief description of the sample, providing additional information not captured by other items in the category." # save_ # save_pdbx_nmr_software_task _category.description ; Items in the pdbx_nmr_software_task category provide information about software workflow in the NMR experiment. ; _category.id pdbx_nmr_software_task _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_software_task.entry_id" "_pdbx_nmr_software_task.software_ordinal" "_pdbx_nmr_software_task.task" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # save_ # save__pdbx_nmr_software_task.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_software_task.entry_id" _item.category_id pdbx_nmr_software_task _item.mandatory_code yes # _item_type.code code # _item_examples.case 2SNS # save_ # save__pdbx_nmr_software_task.software_ordinal _item_description.description ; Pointer to _software.ordinal ; # _item.name "_pdbx_nmr_software_task.software_ordinal" _item.category_id pdbx_nmr_software_task _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_nmr_software_task.task _item_description.description ; A word or brief phrase that describes the task that a software application was used to carry out. ; # _item.name "_pdbx_nmr_software_task.task" _item.category_id pdbx_nmr_software_task _item.mandatory_code yes # _item_type.code line # _pdbx_item_enumeration_details.name "_pdbx_nmr_software_task.task" _pdbx_item_enumeration_details.closed_flag no # loop_ _item_enumeration.value _item_enumeration.detail collection ? "chemical shift assignment" ? "chemical shift calculation" ? "data analysis" ? "geometry optimization" ? "peak picking" ? processing ? refinement ? "structure solution" ? # _item_examples.case "chemical shift assignment" # save_ # save_pdbx_nmr_spectral_dim _category.description ; Items in the spectral_dim category describe the parameters of each dimension in the NMR experiment used to generate the spectral peak list. ; _category.id pdbx_nmr_spectral_dim _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_spectral_dim.id" "_pdbx_nmr_spectral_dim.atom_type" "_pdbx_nmr_spectral_dim.spectral_region" "_pdbx_nmr_spectral_dim.entry_id" "_pdbx_nmr_spectral_dim.spectral_peak_list_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_spectral_dim # save_ # save__pdbx_nmr_spectral_dim.id _item_description.description ; An integer value that specifies the dimension of a multidimensional NMR spectrum. ; # _item.name "_pdbx_nmr_spectral_dim.id" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code int # _item_examples.case 2 # save_ # save__pdbx_nmr_spectral_dim.atom_type _item_description.description ; The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, N, P, etc). ; # _item.name "_pdbx_nmr_spectral_dim.atom_type" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code code # _item_examples.case C # _pdbx_item.name "_pdbx_nmr_spectral_dim.atom_type" _pdbx_item.mandatory_code yes # save_ # save__pdbx_nmr_spectral_dim.atom_isotope_number _item_description.description ; The mass number for the specified atom. ; # _item.name "_pdbx_nmr_spectral_dim.atom_isotope_number" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code int # _item_examples.case 13 # save_ # save__pdbx_nmr_spectral_dim.spectral_region _item_description.description ; A code defining the type of nuclei that would be expected to be observed in the spectral region observed in the dimension of the spectrum. ; # _item.name "_pdbx_nmr_spectral_dim.spectral_region" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code code # _item_examples.case CA # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_nmr_spectral_dim.spectral_region" H . "_pdbx_nmr_spectral_dim.spectral_region" HN . "_pdbx_nmr_spectral_dim.spectral_region" H-aromatic . "_pdbx_nmr_spectral_dim.spectral_region" H-aliphatic . "_pdbx_nmr_spectral_dim.spectral_region" H-methyl . "_pdbx_nmr_spectral_dim.spectral_region" N . "_pdbx_nmr_spectral_dim.spectral_region" C . "_pdbx_nmr_spectral_dim.spectral_region" CO . "_pdbx_nmr_spectral_dim.spectral_region" C-aromatic . "_pdbx_nmr_spectral_dim.spectral_region" C-aliphatic . "_pdbx_nmr_spectral_dim.spectral_region" CA . "_pdbx_nmr_spectral_dim.spectral_region" CB . "_pdbx_nmr_spectral_dim.spectral_region" C-methyl . # _pdbx_item_enumeration_details.name "_pdbx_nmr_spectral_dim.spectral_region" _pdbx_item_enumeration_details.closed_flag no # save_ # save__pdbx_nmr_spectral_dim.magnetization_linkage_id _item_description.description ; The magnetization linkage ID is used to designate dimensions of a multidimensional NMR experiment where the nuclei observed in the dimensions are directly linked by a one bond scalar coupling. For example, the amide proton and amide nitrogen in an 1H-15N HSQC experiment. ; # _item.name "_pdbx_nmr_spectral_dim.magnetization_linkage_id" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code no # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_nmr_spectral_dim.sweep_width _item_description.description ; The width of the spectral window observed in Hz. ; # _item.name "_pdbx_nmr_spectral_dim.sweep_width" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code no # _item_type.code float # _item_examples.case 6132.234 # _pdbx_item.name "_pdbx_nmr_spectral_dim.sweep_width" _pdbx_item.mandatory_code yes # _pdbx_item_description.name "_pdbx_nmr_spectral_dim.sweep_width" _pdbx_item_description.description "The width of the spectral window observed in Hz or ppm." # save_ # save__pdbx_nmr_spectral_dim.encoding_code _item_description.description ; Code describing how information from one spectral dimension has been encoded in another dimension in for example a reduced dimensionality experiment. ; # _item.name "_pdbx_nmr_spectral_dim.encoding_code" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code no # _item_type.code line # _item_examples.case "CO in CA" # save_ # save__pdbx_nmr_spectral_dim.encoded_source_dimension_id _item_description.description ; Pointer to '_pdbx_nmr_spectral_dim.id'. The spectral dimension in a reduced dimensionality experiment that is the source of the magnetization that has been encoded. ; # _item.name "_pdbx_nmr_spectral_dim.encoded_source_dimension_id" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code no # _item_type.code int # _item_examples.case 3 # save_ # save__pdbx_nmr_spectral_dim.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_spectral_dim.entry_id" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code code # _item_examples.case 2DSX # save_ # save__pdbx_nmr_spectral_dim.spectral_peak_list_id _item_description.description ; Pointer to '_pdbx_nmr_spectral_peak_list.id' ; # _item.name "_pdbx_nmr_spectral_dim.spectral_peak_list_id" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code int # save_ # save_pdbx_nmr_spectral_peak_list _category.description ; Items in the pdbx_nmr_spectral_peak_list category provide information about a list of reported spectral peak characteristic values. ; _category.id pdbx_nmr_spectral_peak_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_spectral_peak_list.entry_id" "_pdbx_nmr_spectral_peak_list.id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_spectral_peak_list # save_ # save__pdbx_nmr_spectral_peak_list.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_spectral_peak_list.entry_id" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code yes # _item_type.code code # _item_examples.case 2dsx # save_ # save__pdbx_nmr_spectral_peak_list.id _item_description.description ; Unique identifier for a spectral peak list in an entry. ; # loop_ _item.name _item.category_id _item.mandatory_code "_pdbx_nmr_spectral_peak_list.id" pdbx_nmr_spectral_peak_list yes "_pdbx_nmr_spectral_dim.spectral_peak_list_id" pdbx_nmr_spectral_dim yes "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" pdbx_nmr_spectral_peak_software yes # loop_ _item_linked.child_name _item_linked.parent_name "_pdbx_nmr_spectral_dim.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id" "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" "_pdbx_nmr_spectral_peak_list.id" # _item_type.code int # save_ # save__pdbx_nmr_spectral_peak_list.data_file_name _item_description.description ; The name of the file submitted with a deposition that contains the quantitative data for a spectral peak list. ; # _item.name "_pdbx_nmr_spectral_peak_list.data_file_name" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_spectral_peak_list.data_file_name" _pdbx_item.mandatory_code yes # save_ # save__pdbx_nmr_spectral_peak_list.solution_id _item_description.description ; Pointer to '_pdbx_nmr_exptl_sample.solution_id' ; # _item.name "_pdbx_nmr_spectral_peak_list.solution_id" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_nmr_spectral_peak_list.conditions_id _item_description.description ; Pointer to '_pdbx_nmr_exptl_sample_conditions.conditions_id' ; # _item.name "_pdbx_nmr_spectral_peak_list.conditions_id" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_nmr_spectral_peak_list.experiment_id _item_description.description ; Pointer to '_pdbx_nmr_exptl.experiment_id' ; # _item.name "_pdbx_nmr_spectral_peak_list.experiment_id" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_spectral_peak_list.experiment_id" _pdbx_item_description.description "Name of the NMR experiment in which the above peak list is obtained." # save_ # save__pdbx_nmr_spectral_peak_list.number_of_spectral_dimensions _item_description.description ; Number of dimension in the spectrum from which the peak list was extracted. ; # _item.name "_pdbx_nmr_spectral_peak_list.number_of_spectral_dimensions" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code yes # _item_type.code int # _item_examples.case 3 # save_ # save__pdbx_nmr_spectral_peak_list.details _item_description.description ; Text describing the reported list of spectral peaks. ; # _item.name "_pdbx_nmr_spectral_peak_list.details" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_nmr_spectral_peak_list.text_data_format _item_description.description ; The data format used to represent the spectral peak data as ASCII text in the text block that is the value to the '_Spectral_peak_list.Text_data' tag. ; # _item.name "_pdbx_nmr_spectral_peak_list.text_data_format" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_nmr_spectral_peak_software _category.description ; Items in the pdbx_nmr_spectral_peak_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found. ; _category.id pdbx_nmr_spectral_peak_software _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_spectral_peak_software.software_id" "_pdbx_nmr_spectral_peak_software.entry_id" "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_spectral_peak_software # save_ # save__pdbx_nmr_spectral_peak_software.software_id _item_description.description ; Pointer to '_pdbx_nmr_software.ordinal' ; # _item.name "_pdbx_nmr_spectral_peak_software.software_id" _item.category_id pdbx_nmr_spectral_peak_software _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_spectral_peak_software.software_id" _pdbx_item_description.description "Name of the software used for analyzing this peak list." # save_ # save__pdbx_nmr_spectral_peak_software.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_spectral_peak_software.entry_id" _item.category_id pdbx_nmr_spectral_peak_software _item.mandatory_code yes # _item_type.code code # _item_examples.case 2DSX # save_ # save__pdbx_nmr_spectral_peak_software.spectral_peak_list_id _item_description.description ; Pointer to '_pdbx_nmr_spectral_peak_list.id' ; # _item.name "_pdbx_nmr_spectral_peak_software.spectral_peak_list_id" _item.category_id pdbx_nmr_spectral_peak_software _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_nmr_spectrometer.details _item_description.description ; A text description of the NMR spectrometer. ; # _item.name "_pdbx_nmr_spectrometer.details" _item.category_id pdbx_nmr_spectrometer _item.mandatory_code no # _item_type.code text # _pdbx_item_description.name "_pdbx_nmr_spectrometer.details" _pdbx_item_description.description "Further details about the NMR spectrometer." # save_ # save_pdbx_nmr_systematic_chem_shift_offset _category.description ; Items in the pdbx_nmr_systematic_chem_shift_offset category define chemical shift offsets that systematically affect all chemical shifts in a set of assigned chemical shifts for a specific nuclei. ; _category.id pdbx_nmr_systematic_chem_shift_offset _category.mandatory_code no # _category_key.name "_pdbx_nmr_systematic_chem_shift_offset.ordinal" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_systematic_chem_shift_offset # save_ # save__pdbx_nmr_systematic_chem_shift_offset.type _item_description.description ; The kind of chemical shift offset that should be applied to all chemical shifts observed for a specific type of atom. ; # _item.name "_pdbx_nmr_systematic_chem_shift_offset.type" _item.category_id pdbx_nmr_systematic_chem_shift_offset _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_systematic_chem_shift_offset.type" _pdbx_item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "TROSY offset" ? "2H isotope effect" ? "13C isotope effect" ? "15N isotope effect" ? "SAIL isotope labeling" ? # _item_examples.case "TROSY effect" # save_ # save__pdbx_nmr_systematic_chem_shift_offset.atom_type _item_description.description ; The kind of atom to which the chemical shift offset value applies. ; # _item.name "_pdbx_nmr_systematic_chem_shift_offset.atom_type" _item.category_id pdbx_nmr_systematic_chem_shift_offset _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_nmr_systematic_chem_shift_offset.atom_type" _pdbx_item.mandatory_code no # _pdbx_item_enumeration_details.name "_pdbx_nmr_systematic_chem_shift_offset.atom_type" _pdbx_item_enumeration_details.closed_flag no # loop_ _item_enumeration.value _item_enumeration.detail "amide protons" ? "amide nitrogens" ? "all nitrogen bonded protons" ? "all nitrogens" ? "all 1H" ? "all 13C" ? "all 15N" ? "all 19F" ? "all 31P" ? # _item_examples.case "amide nitrogens" # save_ # save__pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number _item_description.description ; Mass number for the atom defined by the '.Atom_type' tag with a systematic chemical shift offset. ; # _item.name "_pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number" _item.category_id pdbx_nmr_systematic_chem_shift_offset _item.mandatory_code no # _item_type.code int # _item_examples.case 1 # _pdbx_item_description.name "_pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number" _pdbx_item_description.description "Mass number for the defined atom type." # save_ # save__pdbx_nmr_systematic_chem_shift_offset.val _item_description.description ; Chemical shift value that has been applied to all of the reported chemical shifts to bring their values in line with values expected to be observed for the chemical shift referencing that was used. ; # _item.name "_pdbx_nmr_systematic_chem_shift_offset.val" _item.category_id pdbx_nmr_systematic_chem_shift_offset _item.mandatory_code no # _item_type.code float # _item_examples.case 0.75 # _pdbx_item.name "_pdbx_nmr_systematic_chem_shift_offset.val" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_pdbx_nmr_systematic_chem_shift_offset.val" _pdbx_item_description.description "Value applied to the reported chemical shifts to convert to expected chemical shifts." # save_ # save__pdbx_nmr_systematic_chem_shift_offset.val_err _item_description.description ; Error in the reported chemical shift offset value used. ; # _item.name "_pdbx_nmr_systematic_chem_shift_offset.val_err" _item.category_id pdbx_nmr_systematic_chem_shift_offset _item.mandatory_code no # _item_type.code float # _item_examples.case 0.0067 # save_ # save__pdbx_nmr_systematic_chem_shift_offset.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_systematic_chem_shift_offset.entry_id" _item.category_id pdbx_nmr_systematic_chem_shift_offset _item.mandatory_code yes # _item_type.code code # _item_examples.case 2DSX # save_ # save__pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id _item_description.description ; Pointer to '_pdbx_nmr_assigned_chem_shift_list.id' ; # _item.name "_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id" _item.category_id pdbx_nmr_systematic_chem_shift_offset _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_nmr_systematic_chem_shift_offset.ordinal _item_description.description ; An ordinal identifier uniquely identifying records in the pdbx_nmr_systematic_chem_shift_offset category. ; # _item.name "_pdbx_nmr_systematic_chem_shift_offset.ordinal" _item.category_id pdbx_nmr_systematic_chem_shift_offset _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save_pdbx_nmr_upload _category.description ; Items in the pdbx_nmr_upload category provide information about the data files uploaded by a depositor using the deposition system. ; _category.id pdbx_nmr_upload _category.mandatory_code no # loop_ _category_key.name "_pdbx_nmr_upload.entry_id" "_pdbx_nmr_upload.data_file_id" # loop_ _category_group.id inclusive_group nmr_group pdbx_group # save_ # save__pdbx_nmr_upload.data_file_id _item_description.description ; Unique code assigned to the file being uploaded by the depositor and that contains data that will be incorporated into this entry. ; # _item.name "_pdbx_nmr_upload.data_file_id" _item.category_id pdbx_nmr_upload _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_nmr_upload.data_file_name _item_description.description ; The directory path and file name for the data file that is to be uploaded. ; # _item.name "_pdbx_nmr_upload.data_file_name" _item.category_id pdbx_nmr_upload _item.mandatory_code yes # _item_type.code line # _item_examples.case t1_relaxation_1.txt # save_ # save__pdbx_nmr_upload.data_file_category _item_description.description ; This item defines the kind of data in the file uploaded for deposition. ; # _item.name "_pdbx_nmr_upload.data_file_category" _item.category_id pdbx_nmr_upload _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail assigned_chemical_shifts . coupling_constants . spectral_peak_list . resonance_linker . chem_shift_isotope_effect . chem_shift_interaction_diff . chem_shift_anisotropy . theoretical_chem_shifts . chem_shifts_calc_type . RDCs . dipolar_couplings . spectral_density_values . other_data_types . chemical_rates . H_exch_rates . H_exch_protection_factors . homonucl_NOEs . heteronucl_NOEs . heteronucl_T1_relaxation . heteronucl_T1rho_relaxation . heteronucl_T2_relaxation . auto_relaxation . dipole_dipole_relaxation . dipole_dipole_cross_correlations . dipole_CSA_cross_correlations . order_parameters . pH_titration . pH_param_list . D_H_fractionation_factors . binding_data . binding_param_list . deduced_secd_struct_features . deduced_hydrogen_bonds . conformer_statistics . constraint_statistics . representative_conformer . conformer_family_coord_set . force_constants . angular_order_parameters . tertiary_struct_elements . secondary_structs . bond_annotation . structure_interactions . other_struct_features . tensor . interatomic_distance . general_distance_constraints . distance_constraints . floating_chiral_stereo_assign . torsion_angle_constraints . RDC_constraints . J_three_bond_constraints . CA_CB_chem_shift_constraints . H_chem_shift_constraints . other_constraints . # save_ # save__pdbx_nmr_upload.data_file_syntax _item_description.description ; The syntax or format of the file that is uploaded. ; # _item.name "_pdbx_nmr_upload.data_file_syntax" _item.category_id pdbx_nmr_upload _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "NMR-STAR 3.1" ? "NMR-STAR 2.1" ? AMBER ? XPLOR ? TALOS ? CYANA ? # _item_examples.case "NMR-STAR v3" # save_ # save__pdbx_nmr_upload.entry_id _item_description.description ; Pointer to '_entry.id' ; # _item.name "_pdbx_nmr_upload.entry_id" _item.category_id pdbx_nmr_upload _item.mandatory_code yes # _item_type.code code # _item_examples.case 2DSX # save_ # save__pdbx_nmr_assigned_chem_shift_list.label _item_description.description ; A descriptive label that uniquely identifies a list of reported assigned chemical shifts. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.label" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_assigned_chem_shift_list.label" _pdbx_item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_nmr_assigned_chem_shift_list.label" _pdbx_item_description.description "A name that uniquely identifies this chemical shift list from the others listed in the entry." # _item_examples.case "assigned chem shift set 1" # save_ # save__pdbx_nmr_assigned_chem_shift_list.conditions_label _item_description.description ; Pointer to 'pdbx_nmr_exptl_sample_conditions.label'. ; # _item.name "_pdbx_nmr_assigned_chem_shift_list.conditions_label" _item.category_id pdbx_nmr_assigned_chem_shift_list _item.mandatory_code no # _item_type.code line # _item_examples.case "sample conditions one" # save_ # save__pdbx_nmr_spectral_peak_list.label _item_description.description ; A descriptive label that uniquely identifies a list of reported spectral peaks. ; # _item.name "_pdbx_nmr_spectral_peak_list.label" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code no # _pdbx_item.name "_pdbx_nmr_spectral_peak_list.label" _pdbx_item.mandatory_code yes # _item_type.code line # _item_examples.case "peak list 1" # save_ # save__pdbx_nmr_spectral_peak_list.conditions_label _item_description.description ; Pointer to 'pdbx_nmr_exptl_sample_conditions.label'. ; # _item.name "_pdbx_nmr_spectral_peak_list.conditions_label" _item.category_id pdbx_nmr_spectral_peak_list _item.mandatory_code no # _item_type.code line # _item_examples.case "sample conditions one" # save_ # save__struct_site.pdbx_auth_asym_id _item_description.description ; A component of the identifier for the ligand in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_struct_site.pdbx_auth_asym_id" _item.category_id struct_site _item.mandatory_code no # _item_type.code code # save_ # save__struct_site.pdbx_auth_comp_id _item_description.description ; A component of the identifier for the ligand in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_struct_site.pdbx_auth_comp_id" _item.category_id struct_site _item.mandatory_code no # _item_type.code code # save_ # save__struct_site.pdbx_auth_seq_id _item_description.description ; A component of the identifier for the ligand in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_struct_site.pdbx_auth_seq_id" _item.category_id struct_site _item.mandatory_code no # _item_type.code code # save_ # save__struct_site.pdbx_auth_ins_code _item_description.description " PDB insertion code for the ligand in the site." # _item.name "_struct_site.pdbx_auth_ins_code" _item.category_id struct_site _item.mandatory_code no # _item_type.code code # save_ # save_pdbx_chem_comp_subcomponent_struct_conn _category.description ; Data items in the pdbx_chem_comp_subcomponent_struct_conn list the chemical interactions among the subcomponents in the chemical component. ; _category.id pdbx_chem_comp_subcomponent_struct_conn _category.mandatory_code no # _category_key.name "_pdbx_chem_comp_subcomponent_struct_conn.id" # loop_ _category_group.id inclusive_group chem_comp_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_chem_comp_subcomponent_struct_conn.id _pdbx_chem_comp_subcomponent_struct_conn.type _pdbx_chem_comp_subcomponent_struct_conn.entity_id_1 _pdbx_chem_comp_subcomponent_struct_conn.comp_id_1 _pdbx_chem_comp_subcomponent_struct_conn.seq_id_1 _pdbx_chem_comp_subcomponent_struct_conn.atom_id_1 _pdbx_chem_comp_subcomponent_struct_conn.entity_id_2 _pdbx_chem_comp_subcomponent_struct_conn.comp_id_2 _pdbx_chem_comp_subcomponent_struct_conn.seq_id_2 _pdbx_chem_comp_subcomponent_struct_conn.atom_id_2 1 covale 1 BGC 1 " O4" 1 BGC 2 " C1" 2 covale 1 BGC 2 " O4" 1 BGC 3 " C1" 3 covale 1 BGC 3 " O4" 1 BGC 4 " C1" 4 covale 1 BGC 4 " O4" 1 BGC 5 " C1" 5 covale 1 BGC 5 " O4" 1 BGC 6 " C1" 6 covale 1 BGC 6 " O4" 1 BGC 7 " C1" 7 covale 1 BGC 7 " O4" 1 BGC 8 " C1" # ; # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.id _item_description.description " Ordinal index for the interactions listed in this category." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.id" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.type _item_description.description " The chemical or structural type of the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.type" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail covale "covalent bond" disulf "disulfide bridge" hydrog "hydrogen bond" metalc "metal coordination" mismat "mismatched base pairs" saltbr "ionic interaction" covale_base "covalent modification of a nucleotide base" covale_sugar "covalent modification of a nucleotide sugar" covale_phosphate "covalent modification of a nucleotide phosphate" # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.entity_id_1 _item_description.description " The entity identifier for the first atom in the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_1" _item_linked.parent_name "_chem_comp_atom.pdbx_component_entity_id" # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.entity_id_2 _item_description.description " The entity identifier for the second atom in the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.entity_id_2" _item_linked.parent_name "_chem_comp_atom.pdbx_component_entity_id" # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.atom_id_1 _item_description.description " The atom identifier for the first atom in the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1" _item_linked.parent_name "_chem_comp_atom.pdbx_component_atom_id" # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.atom_id_2 _item_description.description " The atom identifier for the second atom in the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2" _item_linked.parent_name "_chem_comp_atom.pdbx_component_atom_id" # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.comp_id_1 _item_description.description " The component identifier for the first atom in the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1" _item_linked.parent_name "_chem_comp_atom.pdbx_component_comp_id" # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.comp_id_2 _item_description.description " The component identifier for the second atom in the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2" _item_linked.parent_name "_chem_comp_atom.pdbx_component_comp_id" # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.seq_id_1 _item_description.description " The positional index for the first atom in the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1" _item_linked.parent_name "_chem_comp_atom.pdbx_residue_numbering" # save_ # save__pdbx_chem_comp_subcomponent_struct_conn.seq_id_2 _item_description.description " The positional index for the first atom in the interaction." # _item.name "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2" _item.category_id pdbx_chem_comp_subcomponent_struct_conn _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2" _item_linked.parent_name "_chem_comp_atom.pdbx_residue_numbering" # save_ # save_pdbx_chem_comp_subcomponent_entity_list _category.description ; Data items in the pdbx_chem_comp_subcomponent_entity_list category list the constituent chemical entities and entity features in this chemical component. ; _category.id pdbx_chem_comp_subcomponent_entity_list _category.mandatory_code no # _category_key.name "_pdbx_chem_comp_subcomponent_entity_list.id" # loop_ _category_group.id inclusive_group chem_comp_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_chem_comp_subcomponent_entity_list.id _pdbx_chem_comp_subcomponent_entity_list.parent_comp_id _pdbx_chem_comp_subcomponent_entity_list.class _pdbx_chem_comp_subcomponent_entity_list.type 1 CE8 polymer saccharide ; # save_ # save__pdbx_chem_comp_subcomponent_entity_list.id _item_description.description " Ordinal index for the entities listed in this category." # _item.name "_pdbx_chem_comp_subcomponent_entity_list.id" _item.category_id pdbx_chem_comp_subcomponent_entity_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_subcomponent_entity_list.parent_comp_id _item_description.description " The parent component identifier corresponding to this entity." # _item.name "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id" _item.category_id pdbx_chem_comp_subcomponent_entity_list _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__pdbx_chem_comp_subcomponent_entity_list.type _item_description.description " Defines the type of the entity." # _item.name "_pdbx_chem_comp_subcomponent_entity_list.type" _item.category_id pdbx_chem_comp_subcomponent_entity_list _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value _item_enumeration.detail "D-peptide linking" . "L-peptide linking" . "D-peptide NH3 amino terminus" . "L-peptide NH3 amino terminus" . "D-peptide COOH carboxy terminus" . "L-peptide COOH carboxy terminus" . "DNA linking" . "RNA linking" . "L-RNA linking" . "L-DNA linking" . "DNA OH 5 prime terminus" . "RNA OH 5 prime terminus" . "DNA OH 3 prime terminus" . "RNA OH 3 prime terminus" . "D-saccharide 1,4 and 1,4 linking" . "L-saccharide 1,4 and 1,4 linking" . "D-saccharide 1,4 and 1,6 linking" . "L-saccharide 1,4 and 1,6 linking" . L-saccharide . D-saccharide . saccharide . non-polymer . "peptide linking" . peptide-like . "L-gamma-peptide, C-delta linking" "Iso-peptide linking L-gamma peptide" "D-gamma-peptide, C-delta linking" "Iso-peptide linking D-gamma peptide" "L-beta-peptide, C-gamma linking" "Iso-peptide linking L-beta peptide" "D-beta-peptide, C-gamma linking" "Iso-peptide linking D-beta peptide" other . # save_ # save__pdbx_chem_comp_subcomponent_entity_list.class _item_description.description " Defines the predominant linking type of the entity." # _item.name "_pdbx_chem_comp_subcomponent_entity_list.class" _item.category_id pdbx_chem_comp_subcomponent_entity_list _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail polymer "entity is a polymer" non-polymer "entity is not a polymer" macrolide "entity is a macrolide" water "water in the solvent model" # save_ # save__chem_comp_atom.pdbx_component_entity_id _item_description.description ; A reference to entity identifier in data category pdbx_chem_comp_subcomponent_entity_list. ; # _item.name "_chem_comp_atom.pdbx_component_entity_id" _item.category_id chem_comp_atom _item.mandatory_code no # _item_type.code int # save_ # save__chem_comp.pdbx_number_subcomponents _item_description.description " The number of subcomponents represented in this component." # _item.name "_chem_comp.pdbx_number_subcomponents" _item.category_id chem_comp _item.mandatory_code no # _item_type.code int # save_ # save_entity_src_nat _category.description ; Data items in the ENTITY_SRC_NAT category record details of the source from which the entity was obtained in cases where the entity was isolated directly from a natural tissue. ; _category.id entity_src_nat _category.mandatory_code no # loop_ _category_key.name "_entity_src_nat.entity_id" "_entity_src_nat.pdbx_src_id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _entity_src_nat.entity_id _entity_src_nat.pdbx_src_id _entity_src_nat.common_name _entity_src_nat.genus _entity_src_nat.species _entity_src_nat.details 2 1 'bacteria' 'Actinomycetes' '?' ; Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka Prefecture University, and provided to us by Dr. Ben Dunn, University of Florida, and Dr. J. Kay, University of Wales. ; ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id entity_src_nat # save_ # save_entity_src_gen _category.description ; Data items in the ENTITY_SRC_GEN category record details of the source from which the entity was obtained in cases where the source was genetically manipulated. The following are treated separately: items pertaining to the tissue from which the gene was obtained, items pertaining to the host organism for gene expression and items pertaining to the actual producing organism (plasmid). ; _category.id entity_src_gen _category.mandatory_code no # loop_ _category_key.name "_entity_src_gen.entity_id" "_entity_src_gen.pdbx_src_id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ; _category_examples.case ; loop_ _entity_src_gen.entity_id _entity_src_gen.pdbx_src_id _entity_src_gen.gene_src_common_name _entity_src_gen.gene_src_genus _entity_src_gen.gene_src_species _entity_src_gen.gene_src_strain _entity_src_gen.host_org_common_name _entity_src_gen.host_org_genus _entity_src_gen.host_org_species _entity_src_gen.plasmid_name 1 1 'HIV-1' '?' '?' 'NY-5' 'bacteria' 'Escherichia' 'coli' 'pB322' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id entity_src_gen # save_ # save_pdbx_entity_src_syn _category.description ; The data items in category PDBX_ENTITY_SRC_SYN record the source details about chemically synthesized molecules. ; _category.id pdbx_entity_src_syn _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_src_syn.entity_id" "_pdbx_entity_src_syn.pdbx_src_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id pdbx_entity_src_syn # save_ # save__entity_src_gen.pdbx_src_id _item_description.description " This data item is an ordinal identifier for entity_src_gen data records." # _item.name "_entity_src_gen.pdbx_src_id" _item.category_id entity_src_gen _item.mandatory_code yes # _item_type.code int # _item_default.value 1 # save_ # save__entity_src_gen.pdbx_alt_source_flag _item_description.description ; This data item identifies cases in which an alternative source modeled. ; # _item.name "_entity_src_gen.pdbx_alt_source_flag" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code code # _item_default.value sample # loop_ _item_enumeration.value sample model # save_ # save__entity_src_gen.pdbx_seq_type _item_description.description " This data item povides additional information about the sequence type." # _item.name "_entity_src_gen.pdbx_seq_type" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "N-terminal tag" "C-terminal tag" "Biological sequence" Linker # save_ # save__entity_src_gen.pdbx_beg_seq_num _item_description.description ; The beginning polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. ; # _item.name "_entity_src_gen.pdbx_beg_seq_num" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code int # save_ # save__entity_src_gen.pdbx_end_seq_num _item_description.description ; The ending polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. ; # _item.name "_entity_src_gen.pdbx_end_seq_num" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code int # save_ # save__entity_src_nat.pdbx_src_id _item_description.description " This data item is an ordinal identifier for entity_src_nat data records." # _item.name "_entity_src_nat.pdbx_src_id" _item.category_id entity_src_nat _item.mandatory_code yes # _item_type.code int # _item_default.value 1 # save_ # save__entity_src_nat.pdbx_alt_source_flag _item_description.description ; This data item identifies cases in which an alternative source modeled. ; # _item.name "_entity_src_nat.pdbx_alt_source_flag" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code code # _item_default.value sample # loop_ _item_enumeration.value sample model # save_ # save__entity_src_nat.pdbx_beg_seq_num _item_description.description ; The beginning polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. ; # _item.name "_entity_src_nat.pdbx_beg_seq_num" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code int # save_ # save__entity_src_nat.pdbx_end_seq_num _item_description.description ; The ending polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. ; # _item.name "_entity_src_nat.pdbx_end_seq_num" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_entity_src_syn.pdbx_src_id _item_description.description " This data item is an ordinal identifier for pdbx_entity_src_syn data records." # _item.name "_pdbx_entity_src_syn.pdbx_src_id" _item.category_id pdbx_entity_src_syn _item.mandatory_code yes # _item_type.code int # _item_default.value 1 # save_ # save__pdbx_entity_src_syn.pdbx_alt_source_flag _item_description.description ; This data item identifies cases in which an alternative source modeled. ; # _item.name "_pdbx_entity_src_syn.pdbx_alt_source_flag" _item.category_id pdbx_entity_src_syn _item.mandatory_code no # _item_type.code code # _item_default.value sample # loop_ _item_enumeration.value sample model # save_ # save__pdbx_entity_src_syn.pdbx_beg_seq_num _item_description.description ; The beginning polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. ; # _item.name "_pdbx_entity_src_syn.pdbx_beg_seq_num" _item.category_id pdbx_entity_src_syn _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_entity_src_syn.pdbx_end_seq_num _item_description.description ; The ending polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. ; # _item.name "_pdbx_entity_src_syn.pdbx_end_seq_num" _item.category_id pdbx_entity_src_syn _item.mandatory_code no # _item_type.code int # save_ # save__entity_poly.pdbx_seq_one_letter_code_sample _item_description.description ; For cases in which the sample and model sequence differ this item contains the sample chemical sequence expressed as string of one-letter amino acid codes. Modified may be include as 'X' or with their 3-letter codes in parentheses. ; # _item.name "_entity_poly.pdbx_seq_one_letter_code_sample" _item.category_id entity_poly _item.mandatory_code no # _item_type.code text # _item_examples.case ; A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other ; # save_ # save_pdbx_entity_poly_comp_link_list _category.description ; Data items in the PDBX_ENTITY_POLY_COMP_LINK_LIST category enumerate the linkages between components within the polymer entity. ; _category.id pdbx_entity_poly_comp_link_list _category.mandatory_code no # _category_key.name "_pdbx_entity_poly_comp_link_list.link_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_entity_poly_comp_link_list.link_id _pdbx_entity_poly_comp_link_list.entity_id _pdbx_entity_poly_comp_link_list.entity_comp_num_1 _pdbx_entity_poly_comp_link_list.comp_id_1 _pdbx_entity_poly_comp_link_list.atom_id_1 _pdbx_entity_poly_comp_link_list.leaving_atom_id_1 _pdbx_entity_poly_comp_link_list.atom_stereo_config_1 _pdbx_entity_poly_comp_link_list.entity_comp_num_2 _pdbx_entity_poly_comp_link_list.comp_id_2 _pdbx_entity_poly_comp_link_list.atom_id_2 _pdbx_entity_poly_comp_link_list.leaving_atom_id_2 _pdbx_entity_poly_comp_link_list.atom_stereo_config_2 _pdbx_entity_poly_comp_link_list.value_order 1 1 1 . . . . 2 . . . . 'sing' ; # save_ # save__pdbx_entity_poly_comp_link_list.link_id _item_description.description ; The value of _pdbx_entity_poly_comp_link_list.link_id uniquely identifies linkages within the branched entity. ; # _item.name "_pdbx_entity_poly_comp_link_list.link_id" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_poly_comp_link_list.details _item_description.description " A description of special aspects of this linkage." # _item.name "_pdbx_entity_poly_comp_link_list.details" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_poly_comp_link_list.entity_id _item_description.description ; The entity id for this branched entity. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_entity_poly_comp_link_list.entity_id" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.entity_id" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__pdbx_entity_poly_comp_link_list.entity_comp_num_1 _item_description.description ; The component number for the first component making the linkage. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_entity_poly_comp_link_list.entity_comp_num_1" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.entity_comp_num_1" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__pdbx_entity_poly_comp_link_list.entity_comp_num_2 _item_description.description ; The component number for the second component making the linkage. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_entity_poly_comp_link_list.entity_comp_num_2" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.entity_comp_num_2" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__pdbx_entity_poly_comp_link_list.comp_id_1 _item_description.description ; The component identifier for the first component making the linkage. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_entity_poly_comp_link_list.comp_id_1" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.comp_id_1" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__pdbx_entity_poly_comp_link_list.comp_id_2 _item_description.description ; The component identifier for the second component making the linkage. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_entity_poly_comp_link_list.comp_id_2" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.comp_id_2" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__pdbx_entity_poly_comp_link_list.atom_id_1 _item_description.description ; The atom identifier/name for the first atom making the linkage. ; # _item.name "_pdbx_entity_poly_comp_link_list.atom_id_1" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.atom_id_1" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__pdbx_entity_poly_comp_link_list.leaving_atom_id_1 _item_description.description ; The leaving atom identifier/name bonded to the first atom making the linkage. ; # _item.name "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.leaving_atom_id_1" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__pdbx_entity_poly_comp_link_list.atom_stereo_config_1 _item_description.description " The chiral configuration of the first atom making the linkage." # _item.name "_pdbx_entity_poly_comp_link_list.atom_stereo_config_1" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code no # _item_type.code ucode # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail R "rectus - right handed configuration" S "sinister - left handed configuration" N none # save_ # save__pdbx_entity_poly_comp_link_list.atom_id_2 _item_description.description ; The atom identifier/name for the second atom making the linkage. ; # _item.name "_pdbx_entity_poly_comp_link_list.atom_id_2" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.atom_id_2" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__pdbx_entity_poly_comp_link_list.leaving_atom_id_2 _item_description.description ; The leaving atom identifier/name bonded to the second atom making the linkage. ; # _item.name "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_entity_poly_comp_link_list.leaving_atom_id_2" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__pdbx_entity_poly_comp_link_list.atom_stereo_config_2 _item_description.description " The chiral configuration of the second atom making the linkage." # _item.name "_pdbx_entity_poly_comp_link_list.atom_stereo_config_2" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code no # _item_type.code ucode # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail R "rectus - right handed configuration" S "sinister - left handed configuration" N none # save_ # save__pdbx_entity_poly_comp_link_list.value_order _item_description.description " The bond order target for the chemical linkage." # _item.name "_pdbx_entity_poly_comp_link_list.value_order" _item.category_id pdbx_entity_poly_comp_link_list _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalised double bond" pi "pi bond" # save_ # save_pdbx_linked_entity _category.description ; Data items in the PDBX_LINKED_ENTITY category record information about molecules composed of linked entities. ; _category.id pdbx_linked_entity _category.mandatory_code no # _category_key.name "_pdbx_linked_entity.linked_entity_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example: 1 Actinomycin ; _category_examples.case ; loop_ _pdbx_linked_entity.linked_entity_id _pdbx_linked_entity.name _pdbx_linked_entity.type _pdbx_linked_entity.class _pdbx_linked_entity.prd_id L1 "Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" PRD_000001 ; # save_ # save__pdbx_linked_entity.linked_entity_id _item_description.description ; The value of _pdbx_linked_entity.linked_entity_id is the unique identifier for the molecule represented as a collection of linked entities. ; # _item.name "_pdbx_linked_entity.linked_entity_id" _item.category_id pdbx_linked_entity _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_linked_entity.type _item_description.description " Defines the structural classification of this molecule." # _item.name "_pdbx_linked_entity.type" _item.category_id pdbx_linked_entity _item.mandatory_code no # _item_type.code uline # loop_ _item_examples.case peptide-like macrolide # save_ # save__pdbx_linked_entity.class _item_description.description " Broadly defines the function of this molecule." # _item.name "_pdbx_linked_entity.class" _item.category_id pdbx_linked_entity _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_linked_entity.name _item_description.description " A name of the molecule." # _item.name "_pdbx_linked_entity.name" _item.category_id pdbx_linked_entity _item.mandatory_code no # _item_type.code text # _item_examples.case thiostrepton # save_ # save__pdbx_linked_entity.description _item_description.description " Description of this molecule." # _item.name "_pdbx_linked_entity.description" _item.category_id pdbx_linked_entity _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_linked_entity.prd_id _item_description.description ; The identifier used by the PDB corresponding to the chemical definition for the molecule. ; # _item.name "_pdbx_linked_entity.prd_id" _item.category_id pdbx_linked_entity _item.mandatory_code no # _item_type.code ucode # _item_examples.case PRD_000001 # save_ # save_pdbx_linked_entity_instance_list _category.description ; Data items in the PDBX_LINKED_ENTITY_INSTANCE_LIST category identify instance molecules represented as linked entities within an entry. ; _category.id pdbx_linked_entity_instance_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_linked_entity_instance_list.linked_entity_id" "_pdbx_linked_entity_instance_list.instance_id" "_pdbx_linked_entity_instance_list.asym_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_linked_entity_instance_list.instance_id _pdbx_linked_entity_instance_list.linked_entity_id _pdbx_linked_entity_instance_list.asym_id 1 L1 X 1 L1 Y 1 L1 Z ; # save_ # save__pdbx_linked_entity_instance_list.linked_entity_id _item_description.description ; The value of _pdbx_linked_entity_instance_list.linked_entity_id is a reference to the identifier for a molecule represented as a linked entity. ; # _item.name "_pdbx_linked_entity_instance_list.linked_entity_id" _item.category_id pdbx_linked_entity_instance_list _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_linked_entity_instance_list.linked_entity_id" _item_linked.parent_name "_pdbx_linked_entity.linked_entity_id" # save_ # save__pdbx_linked_entity_instance_list.instance_id _item_description.description ; The value of _pdbx_linked_entity_instance_list.instance_id is identifies a particular molecule instance within an entry. ; # _item.name "_pdbx_linked_entity_instance_list.instance_id" _item.category_id pdbx_linked_entity_instance_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_linked_entity_instance_list.asym_id _item_description.description " A reference to _struct_asym.id in the STRUCT_ASYM category." # _item.name "_pdbx_linked_entity_instance_list.asym_id" _item.category_id pdbx_linked_entity_instance_list _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_linked_entity_instance_list.asym_id" _item_linked.parent_name "_struct_asym.id" # loop_ _item_examples.case A B # save_ # save_pdbx_linked_entity_list _category.description ; Data items in the PDBX_LINKED_ENTITY_LIST category record the list of entity constituents for this molecule. ; _category.id pdbx_linked_entity_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_linked_entity_list.linked_entity_id" "_pdbx_linked_entity_list.entity_id" "_pdbx_linked_entity_list.component_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example: 1 ; _category_examples.case ; loop_ _pdbx_linked_entity_list.linked_entity_id _pdbx_linked_entity_list.entity_id _pdbx_linked_entity_list.component_id L1 1 1 L1 2 2 L1 3 3 ; # save_ # save__pdbx_linked_entity_list.linked_entity_id _item_description.description ; The value of _pdbx_linked_entity_list.linked_entity_id is a reference _pdbx_linked_entity.linked_entity_id in the PDBX_LINKED_ENTITY category. ; # _item.name "_pdbx_linked_entity_list.linked_entity_id" _item.category_id pdbx_linked_entity_list _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_linked_entity_list.linked_entity_id" _item_linked.parent_name "_pdbx_linked_entity.linked_entity_id" # save_ # save__pdbx_linked_entity_list.entity_id _item_description.description ; The value of _pdbx_linked_entity_list.ref_entity_id is a unique identifier the a constituent entity within this reference molecule. ; # _item.name "_pdbx_linked_entity_list.entity_id" _item.category_id pdbx_linked_entity_list _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_linked_entity_list.entity_id" _item_linked.parent_name "_entity.id" # save_ # save__pdbx_linked_entity_list.component_id _item_description.description " The component number of this entity within the molecule." # _item.name "_pdbx_linked_entity_list.component_id" _item.category_id pdbx_linked_entity_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_linked_entity_list.details _item_description.description " Additional details about this entity within this molecule." # _item.name "_pdbx_linked_entity_list.details" _item.category_id pdbx_linked_entity_list _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_linked_entity_link_list _category.description ; Data items in the PDBX_LINKED_ENTITY_LINK_LIST category give details about the linkages with molecules represented as linked entities. ; _category.id pdbx_linked_entity_link_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_linked_entity_link_list.linked_entity_id" "_pdbx_linked_entity_link_list.link_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example 1 - quinoxaline ; _category_examples.case ; loop_ _pdbx_linked_entity_link_list.linked_entity_id _pdbx_linked_entity_link_list.link_id _pdbx_linked_entity_link_list.link_class _pdbx_linked_entity_link_list.entity_id_1 _pdbx_linked_entity_link_list.entity_seq_num_1 _pdbx_linked_entity_link_list.comp_id_1 _pdbx_linked_entity_link_list.atom_id_1 _pdbx_linked_entity_link_list.entity_id_2 _pdbx_linked_entity_link_list.entity_seq_num_2 _pdbx_linked_entity_link_list.comp_id_2 _pdbx_linked_entity_link_list.atom_id_2 _pdbx_linked_entity_link_list.value_order _pdbx_linked_entity_link_list.component_1 _pdbx_linked_entity_link_list.component_2 L1 1 PN 1 1 DSN N 2 . QUI C 'single' 1 2 L1 2 PN 1 5 DSN N 3 . QUI C 'single' 1 3 ; # save_ # save__pdbx_linked_entity_link_list.link_id _item_description.description ; The value of _pdbx_linked_entity_link_list.link_id uniquely identifies linkages between entities with a molecule. ; # _item.name "_pdbx_linked_entity_link_list.link_id" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_linked_entity_link_list.linked_entity_id _item_description.description ; The value of _pdbx_linked_entity_link_list.linked_entity_id is a reference _pdbx_linked_entity_list.linked_entity_id in the PDBX_LINKED_ENTITY_LIST category. ; # _item.name "_pdbx_linked_entity_link_list.linked_entity_id" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_linked_entity_link_list.linked_entity_id" _item_linked.parent_name "_pdbx_linked_entity_list.linked_entity_id" # save_ # save__pdbx_linked_entity_link_list.details _item_description.description ; A description of special aspects of a linkage between these entities in this molecule. ; # _item.name "_pdbx_linked_entity_link_list.details" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_linked_entity_link_list.entity_id_1 _item_description.description ; The entity id of the first of the two entities joined by the linkage. This data item is a pointer to _pdbx_linked_entity_list.entity_id in the PDBX_LINKED_ENTITY_LIST category. ; # _item.name "_pdbx_linked_entity_link_list.entity_id_1" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_linked_entity_link_list.entity_id_1" _item_linked.parent_name "_pdbx_linked_entity_list.entity_id" # save_ # save__pdbx_linked_entity_link_list.entity_id_2 _item_description.description ; The entity id of the second of the two entities joined by the linkage. This data item is a pointer to _pdbx_linked_entity_list.entity_id in the PDBX_LINKED_ENTITY_LIST category. ; # _item.name "_pdbx_linked_entity_link_list.entity_id_2" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_linked_entity_link_list.entity_id_2" _item_linked.parent_name "_pdbx_linked_entity_list.entity_id" # save_ # save__pdbx_linked_entity_link_list.entity_seq_num_1 _item_description.description ; For a polymer entity, the sequence number in the first of the two entities containing the linkage. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_linked_entity_link_list.entity_seq_num_1" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_linked_entity_link_list.entity_seq_num_1" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__pdbx_linked_entity_link_list.entity_seq_num_2 _item_description.description ; For a polymer entity, the sequence number in the second of the two entities containing the linkage. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_linked_entity_link_list.entity_seq_num_2" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_linked_entity_link_list.entity_seq_num_2" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__pdbx_linked_entity_link_list.comp_id_1 _item_description.description ; The component identifier in the first of the two entities containing the linkage. For polymer entities, this data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. For non-polymer entities, this data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_linked_entity_link_list.comp_id_1" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_linked_entity_link_list.comp_id_2 _item_description.description ; The component identifier in the second of the two entities containing the linkage. For polymer entities, this data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. For non-polymer entities, this data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_linked_entity_link_list.comp_id_2" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_linked_entity_link_list.atom_id_1 _item_description.description ; The atom identifier/name in the first of the two entities containing the linkage. ; # _item.name "_pdbx_linked_entity_link_list.atom_id_1" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_linked_entity_link_list.atom_id_2 _item_description.description ; The atom identifier/name in the second of the two entities containing the linkage. ; # _item.name "_pdbx_linked_entity_link_list.atom_id_2" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_linked_entity_link_list.value_order _item_description.description " The bond order target for the chemical linkage." # _item.name "_pdbx_linked_entity_link_list.value_order" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalised double bond" pi "pi bond" # save_ # save__pdbx_linked_entity_link_list.component_1 _item_description.description ; The entity component identifier for the first of two entities containing the linkage. ; # _item.name "_pdbx_linked_entity_link_list.component_1" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_linked_entity_link_list.component_1" _item_linked.parent_name "_pdbx_linked_entity_list.component_id" # save_ # save__pdbx_linked_entity_link_list.component_2 _item_description.description ; The entity component identifier for the second of two entities containing the linkage. ; # _item.name "_pdbx_linked_entity_link_list.component_2" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_linked_entity_link_list.component_2" _item_linked.parent_name "_pdbx_linked_entity_list.component_id" # save_ # save__pdbx_linked_entity_link_list.link_class _item_description.description " A code indicating the entity types involved in the linkage." # _item.name "_pdbx_linked_entity_link_list.link_class" _item.category_id pdbx_linked_entity_link_list _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PP "polymer polymer" PN "polymer non-polymer" NP "non-polymer polymer" NN "non-polymer non-polymer" # save_ # save_pdbx_entity_branch_descriptor _category.description ; Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide string descriptors of entity chemical structure. ; _category.id pdbx_entity_branch_descriptor _category.mandatory_code no # _category_key.name "_pdbx_entity_branch_descriptor.ordinal" # loop_ _category_group.id inclusive_group entity_group pdbx_group branch_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_entity_branch_descriptor.ordinal _pdbx_entity_branch_descriptor.entity_id _pdbx_entity_branch_descriptor.descriptor _pdbx_entity_branch_descriptor.type _pdbx_entity_branch_descriptor.program _pdbx_entity_branch_descriptor.program_version 1 1 '[][Asn]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}' LINUCS PDB-CARE Beta ; # save_ # save__pdbx_entity_branch_descriptor.entity_id _item_description.description ; This data item is a pointer to _entity_poly.entity_id in the ENTITY category. ; # _item.name "_pdbx_entity_branch_descriptor.entity_id" _item.category_id pdbx_entity_branch_descriptor _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_entity_branch_descriptor.entity_id" _item_linked.parent_name "_entity.id" # save_ # save__pdbx_entity_branch_descriptor.descriptor _item_description.description ; This data item contains the descriptor value for this entity. ; # _item.name "_pdbx_entity_branch_descriptor.descriptor" _item.category_id pdbx_entity_branch_descriptor _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_entity_branch_descriptor.type _item_description.description " This data item contains the descriptor type." # _item.name "_pdbx_entity_branch_descriptor.type" _item.category_id pdbx_entity_branch_descriptor _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value _item_enumeration.detail LINUCS "Linear Notation for unique description of an oligosaccharide entity" "Glycam Condensed Sequence" "Linear Notation for unique description of an oligosaccharide entity" "Glycam Condensed Core Sequence" "Linear Notation for Unique description of oligosaccharide core structure" WURCS "Linear Notation for Web3 Unique Representation of Carbohydrate Structures" # save_ # save__pdbx_entity_branch_descriptor.program _item_description.description ; This data item contains the name of the program or library used to compute the descriptor. ; # _item.name "_pdbx_entity_branch_descriptor.program" _item.category_id pdbx_entity_branch_descriptor _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail PDB-CARE . OTHER "Other program or library" GEMS . # save_ # save__pdbx_entity_branch_descriptor.program_version _item_description.description ; This data item contains the version of the program or library used to compute the descriptor. ; # _item.name "_pdbx_entity_branch_descriptor.program_version" _item.category_id pdbx_entity_branch_descriptor _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_entity_branch_descriptor.ordinal _item_description.description " Ordinal index for this category." # _item.name "_pdbx_entity_branch_descriptor.ordinal" _item.category_id pdbx_entity_branch_descriptor _item.mandatory_code yes # _item_type.code int # save_ # save__entity_poly.pdbx_explicit_linking_flag _item_description.description ; A flag to indicate that linking data is explicitly provided for this polymer in the PDBX_ENTITY_POLY_COMP_LINK_LIST category ; # _item.name "_entity_poly.pdbx_explicit_linking_flag" _item.category_id entity_poly _item.mandatory_code no # _item_type.code ucode # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail Y yes N no # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_explicit_linking_flag" # save_ # save__pdbx_molecule.linked_entity_id _item_description.description " A reference to _pdbx_linked_entity.linked_entity_id in the PDBX_LINKED_ENTITY category." # _item.name "_pdbx_molecule.linked_entity_id" _item.category_id pdbx_molecule _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save_pdbx_reference_linked_entity _category.description ; Data items in the pdbx_reference_linked_entity category describe common observed interaction patterns within linked entities. ; _category.id pdbx_reference_linked_entity _category.mandatory_code no # _category_key.name "_pdbx_reference_linked_entity.id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_reference_linked_entity.id _pdbx_reference_linked_entity.class _pdbx_reference_linked_entity.name _pdbx_reference_linked_entity.link_to_entity_type _pdbx_reference_linked_entity.link_to_comp_id _pdbx_reference_linked_entity.link_from_entity_type _pdbx_reference_linked_entity.taxonomy_class _pdbx_reference_linked_entity.taxonomy_id 0 "N-linked-glycan" "basic" polypeptide ASN polysaccharide . . 1 "N-linked-glycan" "high-mannose simple" polypeptide ASN polysaccharide . . 2 "N-linked-glycan" "high-mannose" polypeptide ASN polysaccharide . . 3 "N-linked-glycan" "hybrid simple" polypeptide ASN polysaccharide . . 4 "N-linked-glycan" "hybrid" polypeptide ASN polysaccharide . . 5 "N-linked-glycan" "complex" polypeptide ASN polysaccharide Mammalia 40674 ; # save_ # save__pdbx_reference_linked_entity.id _item_description.description ; The value of _pdbx_reference_linked_entity.id uniquely identifies examples in the list of observed linking patterns. ; # _item.name "_pdbx_reference_linked_entity.id" _item.category_id pdbx_reference_linked_entity _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_linked_entity.class _item_description.description " Broadly classifies of this linked entity example." # _item.name "_pdbx_reference_linked_entity.class" _item.category_id pdbx_reference_linked_entity _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_linked_entity.name _item_description.description " The name of the linked entity example." # _item.name "_pdbx_reference_linked_entity.name" _item.category_id pdbx_reference_linked_entity _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "high mannose" basic hybrid "hybrid simple" # save_ # save__pdbx_reference_linked_entity.taxonomy_id _item_description.description " The NCBI taxonomy identifier of the organism for the linked entity example." # _item.name "_pdbx_reference_linked_entity.taxonomy_id" _item.category_id pdbx_reference_linked_entity _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_linked_entity.taxonomy_class _item_description.description " The NCBI taxonomy classification of the organism for this linked entity example." # _item.name "_pdbx_reference_linked_entity.taxonomy_class" _item.category_id pdbx_reference_linked_entity _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Archaea Bacteria Eukaryota Embryophyta Fungi Metazoa Vertebrata Mammalia Rodentia Primates # save_ # save__pdbx_reference_linked_entity.link_to_entity_type _item_description.description " The polymer linking type of the first partner entity in example linkage." # _item.name "_pdbx_reference_linked_entity.link_to_entity_type" _item.category_id pdbx_reference_linked_entity _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value polypeptide polydeoxyribonucleotide polyribonucleotide polysaccharide lipid General-Glycoside other # save_ # save__pdbx_reference_linked_entity.link_to_comp_id _item_description.description " The component identifer for the component in the first partner of the example linkage." # _item.name "_pdbx_reference_linked_entity.link_to_comp_id" _item.category_id pdbx_reference_linked_entity _item.mandatory_code no # _item_type.code ucode # save_ # save__pdbx_reference_linked_entity.link_from_entity_type _item_description.description " The polymer linking type of the second partner entity in example linkage." # _item.name "_pdbx_reference_linked_entity.link_from_entity_type" _item.category_id pdbx_reference_linked_entity _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value polypeptide(D) polypeptide(L) polydeoxyribonucleotide polyribonucleotide polysaccharide(D) polysaccharide(L) "polydeoxyribonucleotide/polyribonucleotide hybrid" cyclic-pseudo-peptide other # save_ # save_pdbx_reference_linked_entity_comp_list _category.description ; Data items in the pdbx_reference_linked_entity_comp_list category lists the constituents of common observed interaction patterns described in the pdbx_reference_linked_entity category. ; _category.id pdbx_reference_linked_entity_comp_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_linked_entity_comp_list.linked_entity_id" "_pdbx_reference_linked_entity_comp_list.list_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_reference_linked_entity_comp_list.linked_entity_id _pdbx_reference_linked_entity_comp_list.list_id _pdbx_reference_linked_entity_comp_list.name _pdbx_reference_linked_entity_comp_list.comp_id 0 1 "N-acetyl glucosamine" NAG 0 2 "N-acetyl glucosamine" NAG 0 3 Mannose MAN 0 4 Mannose MAN 0 5 Mannose MAN ; # save_ # save__pdbx_reference_linked_entity_comp_list.linked_entity_id _item_description.description ; This data item is a pointer to _pdbx_reference_linked_entity.id in the pdbx_reference_linked_entity category. ; # _item.name "_pdbx_reference_linked_entity_comp_list.linked_entity_id" _item.category_id pdbx_reference_linked_entity_comp_list _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_linked_entity_comp_list.linked_entity_id" _item_linked.parent_name "_pdbx_reference_linked_entity.id" # save_ # save__pdbx_reference_linked_entity_comp_list.list_id _item_description.description " This data item uniquely identifies a constituent of with the linked entity." # _item.name "_pdbx_reference_linked_entity_comp_list.list_id" _item.category_id pdbx_reference_linked_entity_comp_list _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_linked_entity_comp_list.name _item_description.description " The name of the constituent withing the linked entity." # _item.name "_pdbx_reference_linked_entity_comp_list.name" _item.category_id pdbx_reference_linked_entity_comp_list _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case protein-Asparagine "N-acetyl glucosamine" # save_ # save__pdbx_reference_linked_entity_comp_list.comp_id _item_description.description " The component identifer for the constituent within the linked entity.." # _item.name "_pdbx_reference_linked_entity_comp_list.comp_id" _item.category_id pdbx_reference_linked_entity_comp_list _item.mandatory_code no # _item_type.code ucode # save_ # save_pdbx_reference_linked_entity_comp_link _category.description ; Data items in the pdbx_reference_linked_entity_comp_link category enumerate inter-entity linkages between the components of common observed interaction patterns described in the pdbx_reference_linked_entity category. ; _category.id pdbx_reference_linked_entity_comp_link _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_linked_entity_comp_link.linked_entity_id" "_pdbx_reference_linked_entity_comp_link.link_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_reference_linked_entity_comp_link.linked_entity_id _pdbx_reference_linked_entity_comp_link.link_id _pdbx_reference_linked_entity_comp_link.list_id_1 _pdbx_reference_linked_entity_comp_link.comp_id_1 _pdbx_reference_linked_entity_comp_link.atom_id_1 _pdbx_reference_linked_entity_comp_link.leaving_atom_id_1 _pdbx_reference_linked_entity_comp_link.atom_stereo_config_1 _pdbx_reference_linked_entity_comp_link.list_id_2 _pdbx_reference_linked_entity_comp_link.comp_id_2 _pdbx_reference_linked_entity_comp_link.atom_id_2 _pdbx_reference_linked_entity_comp_link.leaving_atom_id_2 _pdbx_reference_linked_entity_comp_link.atom_stereo_config_2 _pdbx_reference_linked_entity_comp_link.value_order _pdbx_reference_linked_entity_comp_link.details 0 1 1 NAG O4 . N 2 NAG C1 O1 R sing "beta 1-->4" 0 2 2 NAG O4 . N 3 MAN C1 O1 S sing "beta 1-->4" 0 3 3 MAN O3 . N 4 MAN C1 O1 S sing "alpha 1-->3" 0 4 3 MAN O6 . N 5 MAN C1 O1 S sing "alpha 1-->6" # ; # save_ # save__pdbx_reference_linked_entity_comp_link.linked_entity_id _item_description.description ; The value of _pdbx_reference_linked_entity_comp_link.linked_entity_id is a reference _pdbx_reference_linked_entity_comp_list.linked_entity_id in the pdbx_reference_linked_entity_comp_list category. ; # _item.name "_pdbx_reference_linked_entity_comp_link.linked_entity_id" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_linked_entity_comp_link.linked_entity_id" _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.linked_entity_id" # save_ # save__pdbx_reference_linked_entity_comp_link.link_id _item_description.description ; The value of _pdbx_reference_linked_entity_comp_link.link_id uniquely identifies linkages within the linked entity. ; # _item.name "_pdbx_reference_linked_entity_comp_link.link_id" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_linked_entity_comp_link.list_id_1 _item_description.description ; The value of _pdbx_reference_linked_entity_comp_link.list_id_1 is a reference _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list category. ; # _item.name "_pdbx_reference_linked_entity_comp_link.list_id_1" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_linked_entity_comp_link.list_id_1" _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.list_id" # save_ # save__pdbx_reference_linked_entity_comp_link.list_id_2 _item_description.description ; The value of _pdbx_reference_linked_entity_comp_link.list_id_2 is a reference _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list category. ; # _item.name "_pdbx_reference_linked_entity_comp_link.list_id_2" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_linked_entity_comp_link.list_id_2" _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.list_id" # save_ # save__pdbx_reference_linked_entity_comp_link.details _item_description.description ; A description of special aspects of a linkage between these constituents in this linked entity. ; # _item.name "_pdbx_reference_linked_entity_comp_link.details" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_linked_entity_comp_link.comp_id_1 _item_description.description " The component identifier in the first of the two constituents containing the linkage." # _item.name "_pdbx_reference_linked_entity_comp_link.comp_id_1" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_linked_entity_comp_link.comp_id_2 _item_description.description " The component identifier in the second of the two constituents containing the linkage." # _item.name "_pdbx_reference_linked_entity_comp_link.comp_id_2" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_linked_entity_comp_link.atom_id_1 _item_description.description ; The atom identifier/name in the first of the two constituents containing the linkage. ; # _item.name "_pdbx_reference_linked_entity_comp_link.atom_id_1" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_linked_entity_comp_link.atom_id_2 _item_description.description ; The atom identifier/name in the second of the two constituents containing the linkage. ; # _item.name "_pdbx_reference_linked_entity_comp_link.atom_id_2" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_linked_entity_comp_link.leaving_atom_id_1 _item_description.description ; The leaving atom identifier/name bonded to the first atom making the linkage. ; # _item.name "_pdbx_reference_linked_entity_comp_link.leaving_atom_id_1" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_linked_entity_comp_link.atom_stereo_config_1 _item_description.description " The chiral configuration of the first atom making the linkage." # _item.name "_pdbx_reference_linked_entity_comp_link.atom_stereo_config_1" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code no # _item_type.code ucode # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail R "rectus - right handed configuration" S "sinister - left handed configuration" N none # save_ # save__pdbx_reference_linked_entity_comp_link.leaving_atom_id_2 _item_description.description ; The leaving atom identifier/name bonded to the second atom making the linkage. ; # _item.name "_pdbx_reference_linked_entity_comp_link.leaving_atom_id_2" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_linked_entity_comp_link.atom_stereo_config_2 _item_description.description " The chiral configuration of the second atom making the linkage." # _item.name "_pdbx_reference_linked_entity_comp_link.atom_stereo_config_2" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code no # _item_type.code ucode # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail R "rectus - right handed configuration" S "sinister - left handed configuration" N none # save_ # save__pdbx_reference_linked_entity_comp_link.value_order _item_description.description " The bond order target for the chemical linkage." # _item.name "_pdbx_reference_linked_entity_comp_link.value_order" _item.category_id pdbx_reference_linked_entity_comp_link _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalised double bond" pi "pi bond" # save_ # save_pdbx_reference_linked_entity_link _category.description ; Data items in the pdbx_reference_linked_entity_link category enumerate linkages between the entities in common observed interaction patterns described in the pdbx_reference_linked_entity category. ; _category.id pdbx_reference_linked_entity_link _category.mandatory_code no # loop_ _category_key.name "_pdbx_reference_linked_entity_link.linked_entity_id" "_pdbx_reference_linked_entity_link.link_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_reference_linked_entity_link.linked_entity_id _pdbx_reference_linked_entity_link.link_id _pdbx_reference_linked_entity_link.to_comp_id _pdbx_reference_linked_entity_link.to_atom_id _pdbx_reference_linked_entity_link.from_list_id _pdbx_reference_linked_entity_link.from_comp_id _pdbx_reference_linked_entity_link.from_atom_id _pdbx_reference_linked_entity_link.from_leaving_atom_id _pdbx_reference_linked_entity_link.from_atom_stereo_config _pdbx_reference_linked_entity_link.value_order 0 1 ASN ND2 1 NAG C1 O1 R sing 1 1 ASN ND2 1 NAG C1 O1 R sing 2 1 ASN ND2 1 NAG C1 O1 R sing 3 1 ASN ND2 1 NAG C1 O1 R sing 4 1 ASN ND2 1 NAG C1 O1 R sing 5 1 ASN ND2 1 NAG C1 O1 R sing ; # save_ # save__pdbx_reference_linked_entity_link.linked_entity_id _item_description.description ; The value of _pdbx_reference_linked_entity_link.linked_entity_id is a reference _pdbx_reference_linked_entity_comp_list.linked_entity_id in the pdbx_reference_linked_entity_comp_list category. ; # _item.name "_pdbx_reference_linked_entity_link.linked_entity_id" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_linked_entity_link.linked_entity_id" _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.linked_entity_id" # save_ # save__pdbx_reference_linked_entity_link.link_id _item_description.description ; The value of _pdbx_reference_linked_entity_link.link_id uniquely identifies linkages within the linked entity. ; # _item.name "_pdbx_reference_linked_entity_link.link_id" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_reference_linked_entity_link.from_list_id _item_description.description ; The value of _pdbx_reference_linked_entity_link.from_list_id is a reference _pdbx_reference_linked_entity_comp_list.list_id in the pdbx_reference_linked_entity_comp_list category. ; # _item.name "_pdbx_reference_linked_entity_link.from_list_id" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_reference_linked_entity_link.from_list_id" _item_linked.parent_name "_pdbx_reference_linked_entity_comp_list.list_id" # save_ # save__pdbx_reference_linked_entity_link.details _item_description.description ; A description of special aspects of a linkage between these constituents in this linked entity. ; # _item.name "_pdbx_reference_linked_entity_link.details" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_reference_linked_entity_link.to_comp_id _item_description.description " The component identifier in the first of the two constituents containing the linkage." # _item.name "_pdbx_reference_linked_entity_link.to_comp_id" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_linked_entity_link.from_comp_id _item_description.description " The component identifier in the second of the two constituents containing the linkage." # _item.name "_pdbx_reference_linked_entity_link.from_comp_id" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_reference_linked_entity_link.to_atom_id _item_description.description ; The atom identifier/name in the first of the two constituents containing the linkage. ; # _item.name "_pdbx_reference_linked_entity_link.to_atom_id" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_linked_entity_link.from_atom_id _item_description.description ; The atom identifier/name in the second of the two constituents containing the linkage. ; # _item.name "_pdbx_reference_linked_entity_link.from_atom_id" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_linked_entity_link.from_leaving_atom_id _item_description.description ; The leaving atom identifier/name bonded to the second atom making the linkage. ; # _item.name "_pdbx_reference_linked_entity_link.from_leaving_atom_id" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_reference_linked_entity_link.from_atom_stereo_config _item_description.description " The chiral configuration of the second atom making the linkage." # _item.name "_pdbx_reference_linked_entity_link.from_atom_stereo_config" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code no # _item_type.code ucode # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail R "rectus - right handed configuration" S "sinister - left handed configuration" N none # save_ # save__pdbx_reference_linked_entity_link.value_order _item_description.description " The bond order target for the chemical linkage." # _item.name "_pdbx_reference_linked_entity_link.value_order" _item.category_id pdbx_reference_linked_entity_link _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail sing "single bond" doub "double bond" trip "triple bond" quad "quadruple bond" arom "aromatic bond" poly "polymeric bond" delo "delocalised double bond" pi "pi bond" # save_ # save_pdbx_related_exp_data_set _category.description ; Data items in the PDBX_RELATED_DATA_SET category record references to experimental data sets related to the entry. ; _category.id pdbx_related_exp_data_set _category.mandatory_code no # _category_key.name "_pdbx_related_exp_data_set.ordinal" # loop_ _category_group.id inclusive_group pdbx_group database_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_related_exp_data_set.ordinal _pdbx_related_exp_data_set.data_reference _pdbx_related_exp_data_set.metadata_reference _pdbx_related_exp_data_set.data_set_type _pdbx_related_exp_data_set.details 1 '10.000/10002/image_data/cif' '10.000/10002/image_data/txt' 'diffraction image data' 'imgCIF data set containing 500 frames' ; # save_ # save__pdbx_related_exp_data_set.ordinal _item_description.description ; Ordinal identifier for each related experimental data set. ; # _item.name "_pdbx_related_exp_data_set.ordinal" _item.category_id pdbx_related_exp_data_set _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_related_exp_data_set.data_reference _item_description.description ; A DOI reference to the related data set. ; # _item.name "_pdbx_related_exp_data_set.data_reference" _item.category_id pdbx_related_exp_data_set _item.mandatory_code yes # _item_type.code exp_data_doi # _pdbx_item.name "_pdbx_related_exp_data_set.data_reference" _pdbx_item.mandatory_code no # _item_examples.case 10.000/10002/image_data/cif # save_ # save__pdbx_related_exp_data_set.metadata_reference _item_description.description ; A DOI reference to the metadata decribing the related data set. ; # _item.name "_pdbx_related_exp_data_set.metadata_reference" _item.category_id pdbx_related_exp_data_set _item.mandatory_code no # _item_type.code exp_data_doi # _pdbx_item.name "_pdbx_related_exp_data_set.metadata_reference" _pdbx_item.mandatory_code no # _item_examples.case 10.000/10002/image_data/txt # save_ # save__pdbx_related_exp_data_set.data_set_type _item_description.description ; The type of the experimenatal data set. ; # _item.name "_pdbx_related_exp_data_set.data_set_type" _item.category_id pdbx_related_exp_data_set _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "diffraction image data" "NMR free induction decay data" # _pdbx_item.name "_pdbx_related_exp_data_set.data_set_type" _pdbx_item.mandatory_code no # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_related_exp_data_set.data_set_type" "diffraction image data" . "_pdbx_related_exp_data_set.data_set_type" "small-angle scattering data" . "_pdbx_related_exp_data_set.data_set_type" EMPIAR . "_pdbx_related_exp_data_set.data_set_type" "NMR free induction decay data" . "_pdbx_related_exp_data_set.data_set_type" "other data" . # save_ # save__pdbx_related_exp_data_set.details _item_description.description ; Additional details describing the content of the related data set and its application to the current investigation. ; # _item.name "_pdbx_related_exp_data_set.details" _item.category_id pdbx_related_exp_data_set _item.mandatory_code no # _item_type.code text # _pdbx_item.name "_pdbx_related_exp_data_set.details" _pdbx_item.mandatory_code no # save_ # save__refine.overall_SU_B _item_description.description ; The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum-likelihood residual. The overall standard uncertainty (sigma~B~)^2^ gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N~a~ (sigma~B~)^2^ = 8 ---------------------------------------------- sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^4^} N~a~ = number of atoms E~o~ = normalized structure factors m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector SUM_AS = (sigma~A~)^2^/Sigma^2^ Sigma = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] sigma~{E;exp}~ = experimental uncertainties of normalized structure factors sigma~A~ = SQRT(Sigma~P~/Sigma~N~) estimated using maximum likelihood Sigma~P~ = sum~{atoms in model}~ f^2^ Sigma~N~ = sum~{atoms in crystal}~ f^2^ f = atom form factor delta~x~ = expected error epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Ref: (sigma~A~ estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU B estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html ; # _item.name "_refine.overall_SU_B" _item.category_id refine _item.mandatory_code no # _pdbx_item_description.name "_refine.overall_SU_B" _pdbx_item_description.description "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on B factors." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.overall_SU_B" 0.1 0.1 "_refine.overall_SU_B" 0.1 42 "_refine.overall_SU_B" 42 42 # _item_type.code float # save_ # save__refine.overall_SU_ML _item_description.description ; The overall standard uncertainty (estimated standard deviation) of the positional parameters based on a maximum likelihood residual. The overall standard uncertainty (sigma~X~)^2^ gives an idea of the uncertainty in the position of averagely defined atoms (atoms with B values equal to average B value) 3 N~a~ (sigma~X~)^2^ = --------------------------------------------------------- 8 pi^2^ sum~i~ {[1/Sigma - (E~o~)^2^ (1-m^2^)](SUM_AS)s^2^} N~a~ = number of atoms E~o~ = normalized structure factors m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector SUM_AS = (sigma~A~)^2^/Sigma^2^ Sigma = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] sigma~{E;exp}~ = experimental uncertainties of normalized structure factors sigma~A~ = SQRT(Sigma~P~/Sigma~N~) estimated using maximum likelihood Sigma~P~ = sum~{atoms in model}~ f^2^ Sigma~N~ = sum~{atoms in crystal}~ f^2^ f = atom form factor delta~x~ = expected error epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Ref: (sigma_A estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU ML estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html ; # _item.name "_refine.overall_SU_ML" _item.category_id refine _item.mandatory_code no # _pdbx_item_description.name "_refine.overall_SU_ML" _pdbx_item_description.description "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum likelihood residual." # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.overall_SU_ML" 0 0 "_refine.overall_SU_ML" 0 0.6 "_refine.overall_SU_ML" 0.6 0.6 # _item_type.code float # save_ # save__refine.overall_SU_R_Cruickshank_DPI _item_description.description ; The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI). The overall standard uncertainty (sigma~B~) gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N~a~ (sigma~B~)^2^ = 0.65 ---------- (R~value~)^2^ (D~min~)^2^ C^-2/3^ (N~o~-N~p~) N~a~ = number of atoms included in refinement N~o~ = number of observations N~p~ = number of parameters refined R~value~ = conventional crystallographic R value D~min~ = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html ; # _item.name "_refine.overall_SU_R_Cruickshank_DPI" _item.category_id refine _item.mandatory_code no # _pdbx_item_description.name "_refine.overall_SU_R_Cruickshank_DPI" _pdbx_item_description.description "The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI)" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.overall_SU_R_Cruickshank_DPI" 0 0 "_refine.overall_SU_R_Cruickshank_DPI" 0 0.7 "_refine.overall_SU_R_Cruickshank_DPI" 0.7 0.7 # _item_type.code float # save_ # save__refine.overall_SU_R_free _item_description.description ; The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the free R value. The overall standard uncertainty (sigma~B~) gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N~a~ (sigma~B~)^2^ = 0.65 ---------- (R~free~)^2^ (D~min~)^2^ C^-2/3^ (N~o~-N~p~) N~a~ = number of atoms included in refinement N~o~ = number of observations N~p~ = number of parameters refined R~free~ = conventional free crystallographic R value calculated using reflections not included in refinement D~min~ = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html ; # _item.name "_refine.overall_SU_R_free" _item.category_id refine _item.mandatory_code no # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine.overall_SU_R_free" 0 0 "_refine.overall_SU_R_free" 0 0.45 "_refine.overall_SU_R_free" 0.45 0.45 # _item_type.code float # save_ # save__refine.overall_FOM_free_R_set _item_description.description ; Average figure of merit of phases of reflections not included in the refinement. This value is derived from the likelihood function. FOM = I~1~(X)/I~0~(X) I~0~, I~1~ = zero- and first-order modified Bessel functions of the first kind X = sigma~A~ |E~o~| |E~c~|/SIGMA E~o~, E~c~ = normalized observed and calculated structure factors sigma~A~ = SQRT(Sigma~P~/Sigma~N~) estimated using maximum likelihood Sigma~P~ = sum~{atoms in model}~ f^2^ Sigma~N~ = sum~{atoms in crystal}~ f^2^ f = form factor of atoms delta~x~ = expected error SIGMA = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] sigma~{E;exp}~ = uncertainties of normalized observed structure factors epsilon = multiplicity of the diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. ; # _item.name "_refine.overall_FOM_free_R_set" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine.overall_FOM_work_R_set _item_description.description ; Average figure of merit of phases of reflections included in the refinement. This value is derived from the likelihood function. FOM = I~1~(X)/I~0~(X) I~0~, I~1~ = zero- and first-order modified Bessel functions of the first kind X = sigma~A~ |E~o~| |E~c~|/SIGMA E~o~, E~c~ = normalized observed and calculated structure factors sigma~A~ = SQRT(Sigma~P~/Sigma~N~) estimated using maximum likelihood Sigma~P~ = sum~{atoms in model}~ f^2^ Sigma~N~ = sum~{atoms in crystal}~ f^2^ f = form factor of atoms delta~x~ = expected error SIGMA = (sigma~{E;exp}~)^2^ + epsilon [1-(sigma~A~)^2^] sigma~{E;exp}~ = uncertainties of normalized observed structure factors epsilon = multiplicity of the diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. ; # _item.name "_refine.overall_FOM_work_R_set" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refln.pdbx_r_free_flag _item_description.description ; The R-free flag originally assigned to the reflection. The convention used for labeling the work and test sets differs depending on choice of data processing software and refinement program. ; # _item.name "_refln.pdbx_r_free_flag" _item.category_id refln _item.mandatory_code no # _item_type.code int # save_ # save__reflns.pdbx_CC_half _item_description.description ; The Pearson's correlation coefficient expressed as a decimal value between the average intensities from randomly selected half-datasets. Ref: Karplus & Diederichs (2012), Science 336, 1030-33 ; # _item.name "_reflns.pdbx_CC_half" _item.category_id reflns _item.mandatory_code no # _item_type.code float # loop_ _item_range.name _item_range.minimum _item_range.maximum "_reflns.pdbx_CC_half" 0 1 "_reflns.pdbx_CC_half" 1 1 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.pdbx_CC_half" 0.75 0.75 "_reflns.pdbx_CC_half" 0.75 1.00 "_reflns.pdbx_CC_half" 1.00 1.00 # save_ # save__reflns.pdbx_CC_star _item_description.description ; Estimates the value of CC_true, the true correlation coefficient between the average intensities from randomly selected half-datasets. CC_star = sqrt(2*CC_half/(1+CC_half)), where both CC_star and CC_half (CC1/2) Ref: Karplus & Diederichs (2012), Science 336, 1030-33 ; # _item.name "_reflns.pdbx_CC_star" _item.category_id reflns _item.mandatory_code no # _item_type.code float # loop_ _item_range.name _item_range.minimum _item_range.maximum "_reflns.pdbx_CC_star" 0 0 "_reflns.pdbx_CC_star" 0 1 "_reflns.pdbx_CC_star" 1 1 # save_ # save__reflns.pdbx_R_split _item_description.description ; R split measures the agreement between the sets of intensities created by merging odd- and even-numbered images from the overall data. Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341 ; # _item.name "_reflns.pdbx_R_split" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_range.maximum 2 _item_range.minimum 0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.pdbx_R_split" 0.01 0.01 "_reflns.pdbx_R_split" 0.01 0.3 # save_ # save__reflns_shell.pdbx_CC_half _item_description.description ; The Pearson's correlation coefficient expressed as a decimal value between the average intensities from randomly selected half-datasets within the resolution shell. Ref: Karplus & Diederichs (2012), Science 336, 1030-33 ; # _item.name "_reflns_shell.pdbx_CC_half" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # loop_ _item_range.name _item_range.minimum _item_range.maximum "_reflns_shell.pdbx_CC_half" 0 1 "_reflns_shell.pdbx_CC_half" 1 1 # save_ # save__reflns_shell.pdbx_CC_star _item_description.description ; Estimates the value of CC_true, the true correlation coefficient between the average intensities from randomly selected half-datasets within the resolution shell. CC_star = sqrt(2*CC_half/(1+CC_half)) Ref: Karplus & Diederichs (2012), Science 336, 1030-33 ; # _item.name "_reflns_shell.pdbx_CC_star" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # loop_ _item_range.name _item_range.minimum _item_range.maximum "_reflns_shell.pdbx_CC_star" 0 0 "_reflns_shell.pdbx_CC_star" 0 1 "_reflns_shell.pdbx_CC_star" 1 1 # save_ # save__reflns_shell.pdbx_R_split _item_description.description ; R split measures the agreement between the sets of intensities created by merging odd- and even-numbered images from the data within the resolution shell. Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341 ; # _item.name "_reflns_shell.pdbx_R_split" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_range.maximum 10 _item_range.minimum 0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.pdbx_R_split" 0.01 0.01 "_reflns_shell.pdbx_R_split" 0.01 3.2 # save_ # save_pdbx_database_status_history _category.description ; The pdbx_database_status_history category records the time evolution of entry processing status. ; _category.id pdbx_database_status_history _category.mandatory_code no # loop_ _category_key.name "_pdbx_database_status_history.ordinal" "_pdbx_database_status_history.entry_id" # loop_ _category_group.id inclusive_group database_group pdbx_group # _category_examples.case ; _pdbx_database_status_history.entry_id 'D_0000000000' _pdbx_database_status_history.ordinal 1 _pdbx_database_status_history.date_begin 2014-01-01 _pdbx_database_status_history.date_end 2014-01-01 _pdbx_database_status_history.status_code PROC ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_database_status_history # save_ # save__pdbx_database_status_history.entry_id _item_description.description " The value of _pdbx_database_status_history.entry_id identifies the entry data block." # _item.name "_pdbx_database_status_history.entry_id" _item.category_id pdbx_database_status_history _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_database_status_history.entry_id" _item_linked.parent_name "_entry.id" # _item_examples.case D_0000000000 # save_ # save__pdbx_database_status_history.ordinal _item_description.description ; Ordinal index for the status history list. ; # _item.name "_pdbx_database_status_history.ordinal" _item.category_id pdbx_database_status_history _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # save_ # save__pdbx_database_status_history.date_begin _item_description.description ; This is the date of the start of the current processing status state. ; # _item.name "_pdbx_database_status_history.date_begin" _item.category_id pdbx_database_status_history _item.mandatory_code yes # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2014-01-29 # save_ # save__pdbx_database_status_history.date_end _item_description.description ; This is the date of the end of the current processing status state. ; # _item.name "_pdbx_database_status_history.date_end" _item.category_id pdbx_database_status_history _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 2014-01-30 # save_ # save__pdbx_database_status_history.status_code _item_description.description " Current entry processing status." # _item.name "_pdbx_database_status_history.status_code" _item.category_id pdbx_database_status_history _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PROC "To be processed" WAIT "Processing started, waiting for author input to continue processing" REL Released HOLD "On hold until yyyy-mm-dd" HPUB "On hold until publication" AUTH "Processed, waiting for author review and approval" POLC "Processing, waiting for a policy decision" REPL "Author sent new coordinates to be incorporated" AUCO "Author corrections pending review" # loop_ _item_examples.case PROC WAIT # save_ # save__pdbx_database_status_history.details _item_description.description ; Special details about the current process status state. ; # _item.name "_pdbx_database_status_history.details" _item.category_id pdbx_database_status_history _item.mandatory_code no # _item_type.code text # save_ # save_em_assembly _category.description ; Data items in the EM_ASSEMBLY category record details about the imaged EM sample. ; _category.id em_assembly _category.mandatory_code no # loop_ _category_key.name "_em_assembly.id" "_em_assembly.entry_id" # loop_ _category_group.id inclusive_group em_legacy_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_assembly.id 1 _em_assembly.entry_id 1DYL _em_assembly.name virus _em_assembly.aggregation_state PARTICLE _em_assembly.composition virus _em_assembly.num_components 1 _em_assembly.mol_wt_exp . _em_assembly.mol_wt_theo . _em_assembly.mol_wt_method . _em_assembly.details . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_assembly # save_ # save__em_assembly.id _item_description.description ; The value of _em_assembly.id must uniquely identify a collection of observed complexes. ; # _item.name "_em_assembly.id" _item.category_id em_assembly _item.mandatory_code yes # _item_type.code code # save_ # save__em_assembly.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_em_assembly.entry_id" _item.category_id em_assembly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_assembly.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_assembly.name _item_description.description " The name of the assembly of observed complexes." # _item.name "_em_assembly.name" _item.category_id em_assembly _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_assembly.name" # _item_related.related_name "_em_entity_assembly.name" _item_related.function_code replacedby # _item_examples.case "MaB1 Fab Fragment bound to Human Rhinovirus" # save_ # save__em_assembly.aggregation_state _item_description.description " A description of the aggregation state of the assembly." # _item.name "_em_assembly.aggregation_state" _item.category_id em_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "2D CRYSTAL" "3D CRYSTAL" "INDIVIDUAL STRUCTURE" FILAMENT ICOSAHEDRAL PARTICLE TISSUE CELL # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_assembly.aggregation_state" # _item_related.related_name "_em_experiment.aggregation_state" _item_related.function_code replacedby # save_ # save__em_assembly.composition _item_description.description " The composition of the assembly." # _item.name "_em_assembly.composition" _item.category_id em_assembly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "Protein/DNA complex" Virus # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_assembly.composition" # _item_related.related_name "_em_entity_assembly.oligomeric_details" _item_related.function_code replacedby # save_ # save__em_assembly.num_components _item_description.description " The number of components of the biological assembly." # _item.name "_em_assembly.num_components" _item.category_id em_assembly _item.mandatory_code no # _item_type.code int # _item_examples.case 3 # save_ # save__em_assembly.mol_wt_exp _item_description.description ; The value (in megadaltons) of the experimentally determined molecular weight of the assembly. ; # _item.name "_em_assembly.mol_wt_exp" _item.category_id em_assembly _item.mandatory_code no # _item_type.code float # _item_units.code megadaltons # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_assembly.mol_wt_exp" # loop_ _item_related.related_name _item_related.function_code "_em_entity_assembly_molwt.value" replacedby "_em_entity_assembly_molwt.units" replacedby "_em_entity_assembly_molwt.experimental_flag" replacedby # _item_examples.case 3.5 # save_ # save__em_assembly.mol_wt_theo _item_description.description ; The value (in megadaltons) of the theoretically determined molecular weight of the assembly. ; # _item.name "_em_assembly.mol_wt_theo" _item.category_id em_assembly _item.mandatory_code no # _item_type.code float # _item_units.code megadaltons # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_assembly.mol_wt_theo" # loop_ _item_related.related_name _item_related.function_code "_em_entity_assembly_molwt.value" replacedby "_em_entity_assembly_molwt.units" replacedby "_em_entity_assembly_molwt.experimental_flag" replacedby # _item_examples.case 3.5 # save_ # save__em_assembly.mol_wt_method _item_description.description " The method used to determine the molecular weight." # _item.name "_em_assembly.mol_wt_method" _item.category_id em_assembly _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_assembly.mol_wt_method" # _item_related.related_name "_em_entity_assembly_molwt.method" _item_related.function_code replacedby # save_ # save__em_assembly.details _item_description.description " Any additional details describing the imaged sample." # _item.name "_em_assembly.details" _item.category_id em_assembly _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_assembly.details" # _item_related.related_name "_em_entity_assembly.details" _item_related.function_code replacedby # _item_examples.case " The sample was monodisperse" # save_ # save_em_entity_assembly _category.description ; Data items in the EM_ENTITY_ASSEMBLY category record details about each component of the complex. ; _category.id em_entity_assembly _category.mandatory_code no # _category_key.name "_em_entity_assembly.id" # loop_ _category_group.id inclusive_group em_group # loop_ _category_examples.detail _category_examples.case " Example 1 -- based on PDB entry 1C2W" ; # _em_entity_assembly.assembly_id 1 #V4 _em_entity_assembly.id 1 _em_entity_assembly.name '50S Ribosomal Subunit' _em_entity_assembly.type RIBOSOME _em_entity_assembly.parent_id 0 #V5 _em_entity_assembly.synonym ? _em_entity_assembly.details ? # _em_entity_assembly.go_id ? #V4 _em_entity_assembly.entity_id_list ? #V5 _em_entity_assembly.source ? #V5 ; " Example 2 -- based on PDB entry 3IY7" ; loop_ # _em_entity_assembly.assembly_id #V4 _em_entity_assembly.id _em_entity_assembly.name _em_entity_assembly.type _em_entity_assembly.parent_id #V5 _em_entity_assembly.synonym _em_entity_assembly.details # 1 1 'Fab fragment from MAb F interacting with feline panleukopenia virus (FPV)' COMPLEX ? ? #V4 # 1 2 'feline panleukopenia virus' VIRUS FPV ? #V4 # 1 3 'Fab fragment from Mab F' COMPLEX Fab ? #V4 1 'Fab fragment from MAb F interacting with feline panleukopenia virus (FPV)' COMPLEX 0 ? ? #V5 2 'feline panleukopenia virus' VIRUS 1 FPV ? #V5 3 'Fab fragment from Mab F' COMPLEX 1 Fab ? #V5 ; # save_ # save__em_entity_assembly.id _item_description.description " PRIMARY KEY" # _item.name "_em_entity_assembly.id" _item.category_id em_entity_assembly _item.mandatory_code yes # _item_type.code code # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.id" # save_ # save__em_entity_assembly.assembly_id _item_description.description ; This data item is a pointer to _em_assembly.id in the ASSEMBLY category. ; # _item.name "_em_entity_assembly.assembly_id" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.assembly_id" # save_ # save__em_entity_assembly.parent_id _item_description.description ; The parent of this assembly. This data item is an internal category pointer to _em_entity_assembly.id. By convention, the full assembly (top of hierarchy) is assigned parent id 0 (zero). ; # _item.name "_em_entity_assembly.parent_id" _item.category_id em_entity_assembly _item.mandatory_code yes # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.parent_id" # save_ # save__em_entity_assembly.source _item_description.description ; The type of source (e.g., natural source) for the component (sample or sample subcomponent) ; # _item.name "_em_entity_assembly.source" _item.category_id em_entity_assembly _item.mandatory_code no # _pdbx_item.name "_em_entity_assembly.source" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value NATURAL RECOMBINANT "MULTIPLE SOURCES" SYNTHETIC # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.source" # save_ # save__em_entity_assembly.type _item_description.description " The general type of the sample or sample subcomponent." # _item.name "_em_entity_assembly.type" _item.category_id em_entity_assembly _item.mandatory_code no # _pdbx_item.name "_em_entity_assembly.type" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _pdbx_item_enumeration.value _pdbx_item_enumeration.detail TISSUE . CELL . "ORGANELLE OR CELLULAR COMPONENT" . COMPLEX . VIRUS . RIBOSOME . # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.type" # save_ # save__em_entity_assembly.name _item_description.description " The name of the sample or sample subcomponent." # _item.name "_em_entity_assembly.name" _item.category_id em_entity_assembly _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "Ternary complex of alpha-tubulin with tubulin folding cofactors TBCE and TBCB" "80S Ribosome bound to emetine" "messenger RNA" "initiation factor 2" GroEL "antibody Fab fragment" # _item_related.related_name "_em_assembly.name" _item_related.function_code replaces # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.name" # save_ # save__em_entity_assembly.details _item_description.description " Additional details about the sample or sample subcomponent." # _item.name "_em_entity_assembly.details" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code text # _item_examples.case "Fab fragment generated by proteolytic cleavage of LA2 IgG antibody." # _item_related.related_name "_em_assembly.details" _item_related.function_code replaces # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.details" # save_ # save__em_entity_assembly.go_id _item_description.description ; The Gene Ontology (GO) identifier for the component. The GO id is the appropriate identifier used by the Gene Ontology Consortium. Reference: Nature Genetics vol 25:25-29 (2000). ; # _item.name "_em_entity_assembly.go_id" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case GO:0005876 GO:0015630 # _pdbx_item_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.go_id" # save_ # save__em_entity_assembly.ipr_id _item_description.description ; The InterPro (IPR) identifier for the component. The IPR id is the appropriate identifier used by the Interpro Resource. Reference: Nucleic Acid Research vol 29(1):37-40(2001). ; # _item.name "_em_entity_assembly.ipr_id" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 001304 002353 # _pdbx_item_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.ipr_id" # save_ # save__em_entity_assembly.synonym _item_description.description " Alternative name of the component." # _item.name "_em_entity_assembly.synonym" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # _item_examples.case FADV-1 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.synonym" # save_ # save__em_entity_assembly.number_of_copies _item_description.description " number of copies" # _item.name "_em_entity_assembly.number_of_copies" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code int # _pdbx_item_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.number_of_copies" # save_ # save__em_entity_assembly.oligomeric_details _item_description.description " oligomeric details" # _item.name "_em_entity_assembly.oligomeric_details" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code text # _item_related.related_name "_em_assembly.composition" _item_related.function_code replaces # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.oligomeric_details" # save_ # save__em_entity_assembly.entity_id_list _item_description.description ; macromolecules associated with this component, if defined as comma separated list of entity ids (integers). ; # _item.name "_em_entity_assembly.entity_id_list" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # _item_examples.case 1,2,3,4 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.entity_id_list" # save_ # save__em_entity_assembly.ebi_organism_scientific _item_description.description ; The species of the natural organism from which the component was obtained. ; # _item.name "_em_entity_assembly.ebi_organism_scientific" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_organism_scientific" # save_ # save__em_entity_assembly.ebi_organism_common _item_description.description ; The common name of the species of the natural organism from which the component was obtained. ; # _item.name "_em_entity_assembly.ebi_organism_common" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_organism_common" # save_ # save__em_entity_assembly.ebi_strain _item_description.description ; The strain of the natural organism from which the component was obtained, if relevant. ; # _item.name "_em_entity_assembly.ebi_strain" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_strain" # save_ # save__em_entity_assembly.ebi_tissue _item_description.description ; The tissue of the natural organism from which the component was obtained. ; # _item.name "_em_entity_assembly.ebi_tissue" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case heart liver "eye lens" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_tissue" # save_ # save__em_entity_assembly.ebi_cell _item_description.description ; The cell from which the component was obtained. ; # _item.name "_em_entity_assembly.ebi_cell" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case CHO HELA 3T3 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_cell" # save_ # save__em_entity_assembly.ebi_organelle _item_description.description ; The organelle from which the component was obtained. ; # _item.name "_em_entity_assembly.ebi_organelle" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case golgi mitochondrion cytoskeleton # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_organelle" # save_ # save__em_entity_assembly.ebi_cellular_location _item_description.description " The cellular location of the component." # _item.name "_em_entity_assembly.ebi_cellular_location" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case cytoplasm "endoplasmic reticulum" "plasma membrane" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_cellular_location" # save_ # save__em_entity_assembly.ebi_engineered _item_description.description " A flag to indicate whether the component is engineered." # _item.name "_em_entity_assembly.ebi_engineered" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value YES NO # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_engineered" # save_ # save__em_entity_assembly.ebi_expression_system _item_description.description " The expression system used to produce the component." # _item.name "_em_entity_assembly.ebi_expression_system" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "eschericia coli" "saccharomyces cerevisiae" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_expression_system" # save_ # save__em_entity_assembly.ebi_expression_system_plasmid _item_description.description " The plasmid used to produce the component." # _item.name "_em_entity_assembly.ebi_expression_system_plasmid" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case pBR322 pMB9 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly.ebi_expression_system_plasmid" # save_ # save__em_entity_assembly.mutant_flag _item_description.description " mutant flag" # _item.name "_em_entity_assembly.mutant_flag" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value YES NO # _pdbx_item_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.mutant_flag" # save_ # save__em_entity_assembly.chimera _item_description.description " An indication if an assembly is contains a chimeric polymer" # _item.name "_em_entity_assembly.chimera" _item.category_id em_entity_assembly _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value YES NO # _pdbx_item_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_item_context.item_name "_em_entity_assembly.chimera" # save_ # save_em_virus_entity _category.description ; Data items in the EM_VIRUS_ENTITY category record details of the icosahedral virus. ; _category.id em_virus_entity _category.mandatory_code no # loop_ _category_key.name "_em_virus_entity.id" "_em_virus_entity.entity_assembly_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; loop_ _em_virus_entity.id _em_virus_entity.virus_host_category _em_virus_entity.virus_host_species _em_virus_entity.virus_type _em_virus_entity.virus_isolate _em_virus_entity.ictvdb_id _em_virus_entity.entity_assembly_id _em_virus_entity.enveloped _em_virus_entity.empty 1 'VERTERBRATES' 'HOMO SAPIENS' 'VIRUS' 'STRAIN' '00.073.0.01.023' 1 'YES' 'NO' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_virus_entity # save_ # save__em_virus_entity.id _item_description.description " PRIMARY KEY" # _item.name "_em_virus_entity.id" _item.category_id em_virus_entity _item.mandatory_code yes # _item_type.code code # save_ # save__em_virus_entity.virus_host_category _item_description.description " The host category description for the virus." # _item.name "_em_virus_entity.virus_host_category" _item.category_id em_virus_entity _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case ALGAE ARCHAEA BACTERIA(EUBACTERIA) FUNGI INVERTEBRATES "PLANTAE (HIGHER PLANTS)" PROTOZOA VERTEBRATES # save_ # save__em_virus_entity.virus_host_species _item_description.description " The host species from which the virus was isolated." # _item.name "_em_virus_entity.virus_host_species" _item.category_id em_virus_entity _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "homo sapiens" "gallus gallus" # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_virus_entity.virus_host_species" # _item_related.related_name "_em_virus_natural_host.organism" _item_related.function_code replacedby # save_ # save__em_virus_entity.virus_host_growth_cell _item_description.description " The host cell from which the virus was isolated." # _item.name "_em_virus_entity.virus_host_growth_cell" _item.category_id em_virus_entity _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case HELA CHO # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_virus_entity.virus_host_growth_cell" # _item_related.related_name "_em_virus_natural_host.strain" _item_related.function_code replacedby # save_ # save__em_virus_entity.virus_type _item_description.description " The type of virus." # _item.name "_em_virus_entity.virus_type" _item.category_id em_virus_entity _item.mandatory_code no # _pdbx_item.name "_em_virus_entity.virus_type" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_em_virus_entity.virus_type" VIRION . "_em_virus_entity.virus_type" SATELLITE . "_em_virus_entity.virus_type" PRION . "_em_virus_entity.virus_type" VIROID . "_em_virus_entity.virus_type" "VIRUS-LIKE PARTICLE" . # save_ # save__em_virus_entity.virus_isolate _item_description.description " The isolate from which the virus was obtained." # _item.name "_em_virus_entity.virus_isolate" _item.category_id em_virus_entity _item.mandatory_code no # _pdbx_item.name "_em_virus_entity.virus_isolate" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value STRAIN SEROTYPE SEROCOMPLEX SUBSPECIES SPECIES OTHER # save_ # save__em_virus_entity.ictvdb_id _item_description.description ; The International Committee on Taxonomy of Viruses (ICTV) Taxon Identifier is the Virus Code used throughout the ICTV database (ICTVdb). The ICTVdb id is the appropriate identifier used by the International Committee on Taxonomy of Viruses Resource. Reference: Virus Taxonomy, Academic Press (1999). ISBN:0123702003. NOTE: ICTV no longer maintains ids; maintained for legacy only. ; # _item.name "_em_virus_entity.ictvdb_id" _item.category_id em_virus_entity _item.mandatory_code no # _item_type.code line # _item_examples.case NL-54 # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_virus_entity.ictvdb_id" # save_ # save__em_virus_entity.entity_assembly_id _item_description.description ; This data item is a pointer to _em_virus_entity.id in the ENTITY_ASSEMBLY category. ; # _item.name "_em_virus_entity.entity_assembly_id" _item.category_id em_virus_entity _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_virus_entity.entity_assembly_id" _item_linked.parent_name "_em_entity_assembly.id" # save_ # save__em_virus_entity.enveloped _item_description.description " Flag to indicate if the virus is enveloped or not." # _item.name "_em_virus_entity.enveloped" _item.category_id em_virus_entity _item.mandatory_code no # _pdbx_item.name "_em_virus_entity.enveloped" _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value YES NO # save_ # save__em_virus_entity.empty _item_description.description " Flag to indicate if the virus is empty or not." # _item.name "_em_virus_entity.empty" _item.category_id em_virus_entity _item.mandatory_code no # _pdbx_item.name "_em_virus_entity.empty" _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value YES NO # save_ # save__em_virus_entity.details _item_description.description " Additional details about this virus entity" # _item.name "_em_virus_entity.details" _item.category_id em_virus_entity _item.mandatory_code no # _item_type.code text # save_ # save_em_sample_preparation _category.description ; Data items in the EM_SAMPLE_PREPARATION category record details of sample conditions prior to and upon loading onto grid support. ; _category.id em_sample_preparation _category.mandatory_code no # loop_ _category_key.name "_em_sample_preparation.id" "_em_sample_preparation.entry_id" # loop_ _category_group.id inclusive_group em_legacy_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_sample_preparation.entry_id 1DYL _em_sample_preparation.id 1 _em_sample_preparation.ph 7.6 _em_sample_preparation.buffer_id 1 _em_sample_preparation.sample_concentration 5 _em_sample_preparation.2d_crystal_grow_id . _em_sample_preparation.support_id 1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_sample_preparation # save_ # save__em_sample_preparation.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_em_sample_preparation.entry_id" _item.category_id em_sample_preparation _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_sample_preparation.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_sample_preparation.id _item_description.description ; The value of _em_sample_preparation.id must uniquely identify the sample preparation. ; # _item.name "_em_sample_preparation.id" _item.category_id em_sample_preparation _item.mandatory_code yes # _item_type.code code # save_ # save__em_sample_preparation.ph _item_description.description " The pH value of the observed sample buffer." # _item.name "_em_sample_preparation.ph" _item.category_id em_sample_preparation _item.mandatory_code no # _item_type.code float # _item_examples.case 5.5 # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_sample_preparation.ph" # _item_related.related_name "_em_buffer.pH" _item_related.function_code replacedby # save_ # save__em_sample_preparation.buffer_id _item_description.description ; This data item is a pointer to _em_buffer.id in the BUFFER category. ; # _item.name "_em_sample_preparation.buffer_id" _item.category_id em_sample_preparation _item.mandatory_code no # _item_type.code code # save_ # save__em_sample_preparation.sample_concentration _item_description.description ; The value of the concentration (mg per milliliter) of the complex in the sample. ; # _item.name "_em_sample_preparation.sample_concentration" _item.category_id em_sample_preparation _item.mandatory_code no # _item_type.code float # _item_units.code mg_per_ml # _item_examples.case 1.35 # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_sample_preparation.sample_concentration" # _item_related.related_name "_em_specimen.concentration" _item_related.function_code replacedby # save_ # save__em_sample_preparation.2d_crystal_grow_id _item_description.description ; This data item is a pointer to _em_2d_crystal_grow.id in the 2D_CRYSTAL_GROW category. ; # _item.name "_em_sample_preparation.2d_crystal_grow_id" _item.category_id em_sample_preparation _item.mandatory_code no # _item_type.code code # save_ # save__em_sample_preparation.support_id _item_description.description " This data item is a pointer to _em_sample_support.id in the EM_SAMPLE_SUPPORT category." # _item.name "_em_sample_preparation.support_id" _item.category_id em_sample_preparation _item.mandatory_code no # _item_type.code code # save_ # save__em_sample_preparation.entity_assembly_id _item_description.description " This data item is a pointer to _entity_assembly.id in the em_entity_assembly category." # _item.name "_em_sample_preparation.entity_assembly_id" _item.category_id em_sample_preparation _item.mandatory_code no # _item_type.code code # save_ # save__em_sample_preparation.details _item_description.description " Details of the specimen preparation" # _item.name "_em_sample_preparation.details" _item.category_id em_sample_preparation _item.mandatory_code no # _item_type.code text # loop_ _item_examples.detail _item_examples.case 1 ; Detergent-solubilized particles eluted from the cation-exchange column were directly adsorbed for 1 min to parlodion carbon-coated copper grids rendered hydrophilic by glow discharge at low pressure in air. Grids were washed with 4 drops of double-distilled water and stained with 2 drops of 0.75% uranyl formate. ; 2 ; Selectively stained by injection of horseradish peroxidase, embedded in Spurr's resin and cut into 2-3 um thick sections. ; 3 ; S. cerevisiae PDC was purified to near homogeneity from baker's yeast by modification of a published procedure. Highly purified E1 was obtained by resolution of PDC with 2 M NaCl at pH 7.3 followed by FPLC on a Superdex 200 column. The weight-average molecular weight of the PDC was determined by light scattering measurement to be ~8 x 106. On the basis of the known molecular weight of the complex and its component enzymes and the experimentally determined polypeptide chain ratios of E2/BP/E3, we estimated that the subunit composition of the S. cerevisiae PDC is ~24 E1 tetramers, 60 E2 monomers, 12 BP monomers, and 8 E3 dimers. Sufficient E1 was added to a sample of the PDC preparation to increase the molar ratio of E1/E2 core to 60:1. ; 4 " embedded in vitreous ice." # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_sample_preparation.details" # _item_related.related_name "_em_specimen.details" _item_related.function_code replacedby # save_ # save_em_sample_support _category.description ; Data items in the EM_SAMPLE_SUPPORT category record details of the electron microscope grid type, grid support film and pretreatment of whole before sample is applied ; _category.id em_sample_support _category.mandatory_code no # loop_ _category_key.name "_em_sample_support.id" "_em_sample_support.specimen_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_sample_support.id 1 _em_sample_support.film_material 'HOLEY CARBON' _em_sample_support.grid_material COPPER _em_sample_support.grid_mesh_size 400 _em_sample_support.details 'GLOW DISCHARGED 120 seconds' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_sample_support # save_ # save__em_sample_support.id _item_description.description " PRIMARY KEY" # _item.name "_em_sample_support.id" _item.category_id em_sample_support _item.mandatory_code yes # _item_type.code code # save_ # save__em_sample_support.film_material _item_description.description " The support material covering the em grid." # _item.name "_em_sample_support.film_material" _item.category_id em_sample_support _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value CARBON "FORMVAR PLUS CARBON" "CELLULOSE ACETATE PLUS CARBON" "PARLODION PLUS CARBON" "HOLEY CARBON" # save_ # save__em_sample_support.method _item_description.description " A description of the method used to produce the support film." # _item.name "_em_sample_support.method" _item.category_id em_sample_support _item.mandatory_code no # _item_type.code text # _item_examples.case "1%formvar in chloroform cast on distilled water" # save_ # save__em_sample_support.grid_material _item_description.description " The name of the material from which the grid is made." # _item.name "_em_sample_support.grid_material" _item.category_id em_sample_support _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value COPPER COPPER/PALLADIUM COPPER/RHODIUM GOLD "GRAPHENE OXIDE" NICKEL NICKEL/TITANIUM PLATINUM "SILICON NITRIDE" TUNGSTEN TITANIUM MOLYBDENUM # save_ # save__em_sample_support.grid_mesh_size _item_description.description " The value of the mesh size (divisions per inch) of the em grid." # _item.name "_em_sample_support.grid_mesh_size" _item.category_id em_sample_support _item.mandatory_code no # _item_type.code int # _item_examples.case 400 # _item_range.minimum 1 _item_range.maximum . # save_ # save__em_sample_support.grid_type _item_description.description " A description of the grid type." # _item.name "_em_sample_support.grid_type" _item.category_id em_sample_support _item.mandatory_code no # _item_type.code line # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_sample_support.grid_type" "PELCO Ultrathin Carbon with Lacey Carbon" . "_em_sample_support.grid_type" Quantifoil . "_em_sample_support.grid_type" "Quantifoil R0.6/1" . "_em_sample_support.grid_type" "Quantifoil R2/1" . "_em_sample_support.grid_type" "Quantifoil R2/2" . "_em_sample_support.grid_type" "Quantifoil R2/4" . "_em_sample_support.grid_type" "Quantifoil R3/3" . "_em_sample_support.grid_type" "Quantifoil R3.5/1" . "_em_sample_support.grid_type" "Quantifoil R1.2/1.3" . "_em_sample_support.grid_type" UltrAuFoil . "_em_sample_support.grid_type" "UltrAuFoil R0./1" . "_em_sample_support.grid_type" "UltrAuFoil R1.2/1.3" . "_em_sample_support.grid_type" "UltrAuFoil R2/2" . "_em_sample_support.grid_type" "Au-flat 1.2/1.3" . "_em_sample_support.grid_type" C-flat . "_em_sample_support.grid_type" C-flat-1.2/1.3 . "_em_sample_support.grid_type" C-flat-2/1 . "_em_sample_support.grid_type" C-flat-1/1 . "_em_sample_support.grid_type" C-flat-2/2 . "_em_sample_support.grid_type" "EMS Lacey Carbon" . "_em_sample_support.grid_type" Homemade . # save_ # save__em_sample_support.pretreatment _item_description.description " A description of the grid plus support film pretreatment." # _item.name "_em_sample_support.pretreatment" _item.category_id em_sample_support _item.mandatory_code no # _item_type.code text # _item_examples.case "glow-discharged for 30 sec in argon" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_sample_support.pretreatment" # save_ # save__em_sample_support.details _item_description.description " Any additional details concerning the sample support." # _item.name "_em_sample_support.details" _item.category_id em_sample_support _item.mandatory_code no # _item_type.code text # _item_examples.case "The grid was coated with gold prior to use" # save_ # save__em_sample_support.specimen_id _item_description.description " This data item is a pointer to _em_sample_preparation.id in the EM_SPECIMEN category." # _item.name "_em_sample_support.specimen_id" _item.category_id em_sample_support _item.mandatory_code yes # _pdbx_item.name "_em_sample_support.specimen_id" _pdbx_item.mandatory_code yes # _item_linked.child_name "_em_sample_support.specimen_id" _item_linked.parent_name "_em_specimen.id" # _item_type.code code # save_ # save__em_sample_support.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_em_sample_support.citation_id" _item.category_id em_sample_support _item.mandatory_code no # _item_linked.child_name "_em_sample_support.citation_id" _item_linked.parent_name "_citation.id" # _item_type.code code # save_ # save_em_buffer _category.description ; Data items in the BUFFER category record details of the sample buffer. ; _category.id em_buffer _category.mandatory_code no # loop_ _category_key.name "_em_buffer.id" "_em_buffer.specimen_id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_buffer # save_ # save__em_buffer.id _item_description.description " PRIMARY KEY" # _item.name "_em_buffer.id" _item.category_id em_buffer _item.mandatory_code yes # _item_type.code code # save_ # save__em_buffer.specimen_id _item_description.description " pointer to _em_specimen.id" # _item.name "_em_buffer.specimen_id" _item.category_id em_buffer _item.mandatory_code yes # _pdbx_item.name "_em_buffer.specimen_id" _pdbx_item.mandatory_code yes # _item_type.code code # _item_linked.parent_name "_em_specimen.id" _item_linked.child_name "_em_buffer.specimen_id" # save_ # save__em_buffer.name _item_description.description " The name of the buffer." # _item.name "_em_buffer.name" _item.category_id em_buffer _item.mandatory_code no # _item_type.code text # _item_examples.case "Polymix buffer" # save_ # save__em_buffer.details _item_description.description " Additional details about the buffer." # _item.name "_em_buffer.details" _item.category_id em_buffer _item.mandatory_code no # _item_type.code text # _item_examples.case "20mM NaCl, 10mM Tris-HCL,1mM MgCl2,1mM EDTA" # save_ # save__em_buffer.pH _item_description.description " The pH of the sample buffer." # _item.name "_em_buffer.pH" _item.category_id em_buffer _item.mandatory_code no # _pdbx_item.name "_em_buffer.pH" _pdbx_item.mandatory_code yes # _item_type.code float # _item_related.related_name "_em_sample_preparation.ph" _item_related.function_code replaces # _item_examples.case 5.5 # _item_range.minimum 0.0 _item_range.maximum 14.0 # save_ # save_em_vitrification _category.description ; Data items in the EM_VITRIFICATION category record details about the method and cryogen used in rapid freezing of the sample on the grid prior to its insertion in the electron microscope ; _category.id em_vitrification _category.mandatory_code no # loop_ _category_key.name "_em_vitrification.id" "_em_vitrification.specimen_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_vitrification.entry_id 1DYL _em_vitrification.id 1 _em_vitrification.sample_preparation_id 1 _em_vitrification.cryogen_name "ETHANE" _em_vitrification.humidity 90 _em_vitrification.temp 95 _em_vitrification.instrument . _em_vitrification.method "PLUNGE VITRIFICATION" _em_vitrification.time_resolved_state . _em_vitrification.details ; SAMPLES WERE PREPARED AS THIN LAYERS OF VITREOUS ICE AND MAINTAINED AT NEAR LIQUID NITROGEN TEMPERATURE IN THE ELECTRON MICROSCOPE WITH A GATAN 626-0300 CRYOTRANSFER HOLDER. ; ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_vitrification # save_ # save__em_vitrification.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_em_vitrification.entry_id" _item.category_id em_vitrification _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_vitrification.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_vitrification.id _item_description.description " PRIMARY KEY" # _item.name "_em_vitrification.id" _item.category_id em_vitrification _item.mandatory_code yes # _item_type.code code # save_ # save__em_vitrification.sample_preparation_id _item_description.description ; This data item is a pointer to _em_sample_preparation.id in the EM_SAMPLE_PREPARATION category. ; # _item.name "_em_vitrification.sample_preparation_id" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_vitrification.sample_preparation_id" # save_ # save__em_vitrification.specimen_id _item_description.description " This data item is a pointer to _em_specimen.id" # _item.name "_em_vitrification.specimen_id" _item.category_id em_vitrification _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_vitrification.specimen_id" _item_linked.parent_name "_em_specimen.id" # save_ # save__em_vitrification.cryogen_name _item_description.description " This is the name of the cryogen." # _item.name "_em_vitrification.cryogen_name" _item.category_id em_vitrification _item.mandatory_code no # _pdbx_item.name "_em_vitrification.cryogen_name" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value HELIUM NITROGEN PROPANE ETHANE ETHANE-PROPANE METHANE "FREON 22" "FREON 12" OTHER # save_ # save__em_vitrification.humidity _item_description.description ; Relative humidity (%) of air surrounding the specimen just prior to vitrification. ; # _item.name "_em_vitrification.humidity" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code float # _item_examples.case 90 # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 100.0 100.0 100.0 # save_ # save__em_vitrification.temp _item_description.description ; The vitrification temperature (in kelvin), e.g., temperature of the plunge instrument cryogen bath. ; # _item.name "_em_vitrification.temp" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code float # _item_units.code kelvins # _item_examples.case 90 # save_ # save__em_vitrification.chamber_temperature _item_description.description " The temperature (in kelvin) of the sample just prior to vitrification." # _item.name "_em_vitrification.chamber_temperature" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code float # _item_units.code kelvins # _item_examples.case 298 # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_em_vitrification.chamber_temperature" _pdbx_item_range.minimum 273 _pdbx_item_range.maximum 323 # save_ # save__em_vitrification.instrument _item_description.description " The type of instrument used in the vitrification process." # _item.name "_em_vitrification.instrument" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_em_vitrification.instrument" "CRYOSOL VITROJET" . "_em_vitrification.instrument" "EMS-002 RAPID IMMERSION FREEZER" . "_em_vitrification.instrument" "FEI VITROBOT MARK I" . "_em_vitrification.instrument" "FEI VITROBOT MARK II" . "_em_vitrification.instrument" "FEI VITROBOT MARK III" . "_em_vitrification.instrument" "FEI VITROBOT MARK IV" . "_em_vitrification.instrument" "GATAN CRYOPLUNGE 3" . "_em_vitrification.instrument" "HOMEMADE PLUNGER" . "_em_vitrification.instrument" "LEICA PLUNGER" . "_em_vitrification.instrument" "LEICA EM GP" . "_em_vitrification.instrument" "LEICA EM CPC" . "_em_vitrification.instrument" "LEICA KF80" . "_em_vitrification.instrument" "REICHERT-JUNG PLUNGER" . "_em_vitrification.instrument" SPOTITON . "_em_vitrification.instrument" "ZEISS PLUNGE FREEZER CRYOBOX" . # save_ # save__em_vitrification.method _item_description.description " The procedure for vitrification." # _item.name "_em_vitrification.method" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code text # _item_examples.case "plunge freezing" # save_ # save__em_vitrification.time_resolved_state _item_description.description ; The length of time after an event effecting the sample that vitrification was induced and a description of the event. ; # _item.name "_em_vitrification.time_resolved_state" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code text # _item_examples.case "plunge 30 msec after spraying with effector" # save_ # save__em_vitrification.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_em_vitrification.citation_id" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_vitrification.citation_id" _item_linked.parent_name "_citation.id" # save_ # save__em_vitrification.details _item_description.description " Any additional details relating to vitrification." # _item.name "_em_vitrification.details" _item.category_id em_vitrification _item.mandatory_code no # _item_type.code text # _item_examples.case "Vitrification carried out in argon atmosphere." # save_ # save_em_imaging _category.description ; Data items in the EM_IMAGING category record details about the parameters used in imaging the sample in the electron microscope. ; _category.id em_imaging _category.mandatory_code no # loop_ _category_key.name "_em_imaging.entry_id" "_em_imaging.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_imaging.entry_id 1DYL _em_imaging.id 1 _em_imaging.sample_support_id 1 _em_imaging.microscope_model 'FEI/PHILIPS CM200 FEG' _em_imaging.specimen_holder_type 'cryotransfer' _em_imaging.specimen_holder_model 'gatan 626-0300' _em_imaging.details . _em_imaging.date 1998-15-06 _em_imaging.accelerating_voltage 200 _em_imaging.illumination_mode 'bright field' _em_imaging.mode 'low dose' _em_imaging.nominal_cs 2.0 _em_imaging.nominal_defocus_min 975 _em_imaging.nominal_defocus_max 7600 _em_imaging.tilt_angle_min 0 _em_imaging.tilt_angle_max 0 _em_imaging.nominal_magnification 50000 _em_imaging.calibrated_magnification . _em_imaging.electron_source 'FEG' _em_imaging.energy_filter . _em_imaging.energy_window . _em_imaging.temperature 95 _em_imaging.detector_distance . _em_imaging.recording_temperature_minimum . _em_imaging.recording_temperature_maximum . ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_imaging # save_ # save__em_imaging.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_em_imaging.entry_id" _item.category_id em_imaging _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_imaging.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_imaging.id _item_description.description " PRIMARY KEY" # _item.name "_em_imaging.id" _item.category_id em_imaging _item.mandatory_code yes # _item_type.code code # save_ # save__em_imaging.astigmatism _item_description.description " astigmatism" # _item.name "_em_imaging.astigmatism" _item.category_id em_imaging _item.mandatory_code no # _item_type.code text # save_ # save__em_imaging.electron_beam_tilt_params _item_description.description " electron beam tilt params" # _item.name "_em_imaging.electron_beam_tilt_params" _item.category_id em_imaging _item.mandatory_code no # _item_type.code text # save_ # save__em_imaging.residual_tilt _item_description.description " Residual tilt of the electron beam (in miliradians)" # _item.name "_em_imaging.residual_tilt" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code milliradians # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_imaging.sample_support_id _item_description.description ; This data item is a pointer to _em_sample_support.id in the EM_SAMPLE_SUPPORT category. ; # _item.name "_em_imaging.sample_support_id" _item.category_id em_imaging _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_imaging.sample_support_id" # save_ # save__em_imaging.detector_id _item_description.description ; The value of _em_imaging.detector_id must uniquely identify the type of detector used in the experiment. ; # _item.name "_em_imaging.detector_id" _item.category_id em_imaging _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_imaging.detector_id" # save_ # save__em_imaging.scans_id _item_description.description ; The value of _em_imaging.scans_id must uniquely identify the image_scans used in the experiment. ; # _item.name "_em_imaging.scans_id" _item.category_id em_imaging _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_imaging.scans_id" # save_ # save__em_imaging.microscope_id _item_description.description ; This data item is a pointer to _em_microscope.id in the EM_MICROSCOPE category. ; # _item.name "_em_imaging.microscope_id" _item.category_id em_imaging _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_imaging.microscope_id" # save_ # save__em_imaging.microscope_model _item_description.description " The name of the model of microscope." # _item.name "_em_imaging.microscope_model" _item.category_id em_imaging _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_em_imaging.microscope_model" "FEI MORGAGNI" . "_em_imaging.microscope_model" "FEI POLARA 300" . "_em_imaging.microscope_model" "FEI TALOS ARCTICA" . "_em_imaging.microscope_model" "FEI TECNAI 10" . "_em_imaging.microscope_model" "FEI TECNAI 12" . "_em_imaging.microscope_model" "FEI TECNAI 20" . "_em_imaging.microscope_model" "FEI TECNAI F20" . "_em_imaging.microscope_model" "FEI TECNAI F30" . "_em_imaging.microscope_model" "FEI TECNAI ARCTICA" . "_em_imaging.microscope_model" "FEI TECNAI SPHERA" . "_em_imaging.microscope_model" "FEI TECNAI SPIRIT" . "_em_imaging.microscope_model" "FEI TITAN" . "_em_imaging.microscope_model" "FEI TITAN KRIOS" . "_em_imaging.microscope_model" "FEI/PHILIPS CM10" . "_em_imaging.microscope_model" "FEI/PHILIPS CM12" . "_em_imaging.microscope_model" "FEI/PHILIPS CM120T" . "_em_imaging.microscope_model" "FEI/PHILIPS CM200FEG" . "_em_imaging.microscope_model" "FEI/PHILIPS CM200FEG/SOPHIE" . "_em_imaging.microscope_model" "FEI/PHILIPS CM200FEG/ST" . "_em_imaging.microscope_model" "FEI/PHILIPS CM200FEG/UT" . "_em_imaging.microscope_model" "FEI/PHILIPS CM200T" . "_em_imaging.microscope_model" "FEI/PHILIPS CM300FEG/HE" . "_em_imaging.microscope_model" "FEI/PHILIPS CM300FEG/ST" . "_em_imaging.microscope_model" "FEI/PHILIPS CM300FEG/T" . "_em_imaging.microscope_model" "FEI/PHILIPS EM400" . "_em_imaging.microscope_model" "FEI/PHILIPS EM420" . "_em_imaging.microscope_model" "HITACHI EF2000" . "_em_imaging.microscope_model" "HITACHI EF3000" . "_em_imaging.microscope_model" "HITACHI H7600" . "_em_imaging.microscope_model" "HITACHI HF2000" . "_em_imaging.microscope_model" "HITACHI HF3000" . "_em_imaging.microscope_model" "HITACHI H3000 UHVEM" . "_em_imaging.microscope_model" "HITACHI H-9500SD" . "_em_imaging.microscope_model" "JEOL 100B" . "_em_imaging.microscope_model" "JEOL 100CX" . "_em_imaging.microscope_model" "JEOL 1000EES" . "_em_imaging.microscope_model" "JEOL 1010" . "_em_imaging.microscope_model" "JEOL 1200" . "_em_imaging.microscope_model" "JEOL 1200EX" . "_em_imaging.microscope_model" "JEOL 1200EXII" . "_em_imaging.microscope_model" "JEOL 1230" . "_em_imaging.microscope_model" "JEOL 1400" . "_em_imaging.microscope_model" "JEOL 1400/HR + YPS FEG" . "_em_imaging.microscope_model" "JEOL 2000EX" . "_em_imaging.microscope_model" "JEOL 2000EXII" . "_em_imaging.microscope_model" "JEOL 2010" . "_em_imaging.microscope_model" "JEOL 2010F" . "_em_imaging.microscope_model" "JEOL 2010HT" . "_em_imaging.microscope_model" "JEOL 2010HC" . "_em_imaging.microscope_model" "JEOL 2010UHR" . "_em_imaging.microscope_model" "JEOL 2011" . "_em_imaging.microscope_model" "JEOL 2100" . "_em_imaging.microscope_model" "JEOL 2100F" . "_em_imaging.microscope_model" "JEOL 2200FS" . "_em_imaging.microscope_model" "JEOL 2200FSC" . "_em_imaging.microscope_model" "JEOL 3000SFF" . "_em_imaging.microscope_model" "JEOL 3100FEF" . "_em_imaging.microscope_model" "JEOL 3100FFC" . "_em_imaging.microscope_model" "JEOL 3200FS" . "_em_imaging.microscope_model" "JEOL 3200FSC" . "_em_imaging.microscope_model" "JEOL KYOTO-3000SFF" . "_em_imaging.microscope_model" "JEOL 3200FSC" . "_em_imaging.microscope_model" "JEOL 4000" . "_em_imaging.microscope_model" "JEOL 4000EX" . "_em_imaging.microscope_model" "JEOL CRYO ARM 200" . "_em_imaging.microscope_model" "JEOL CRYO ARM 300" . "_em_imaging.microscope_model" "SIEMENS SULEIKA" . "_em_imaging.microscope_model" "TFS GLACIOS" . "_em_imaging.microscope_model" "TFS KRIOS" . "_em_imaging.microscope_model" "TFS TALOS" . "_em_imaging.microscope_model" "TFS TALOS F200C" . "_em_imaging.microscope_model" "TFS TALOS L120C" . "_em_imaging.microscope_model" "TFS TUNDRA" . "_em_imaging.microscope_model" "ZEISS LEO912" . "_em_imaging.microscope_model" "ZEISS LIBRA120PLUS" . # save_ # save__em_imaging.specimen_holder_type _item_description.description " The type of specimen holder used during imaging." # _item.name "_em_imaging.specimen_holder_type" _item.category_id em_imaging _item.mandatory_code no # _item_type.code text # _item_examples.case cryo # save_ # save__em_imaging.specimen_holder_model _item_description.description " The name of the model of specimen holder used during imaging." # _item.name "_em_imaging.specimen_holder_model" _item.category_id em_imaging _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_em_imaging.specimen_holder_model" "FEI TITAN KRIOS AUTOGRID HOLDER" . "_em_imaging.specimen_holder_model" "FISCHIONE 2550" . "_em_imaging.specimen_holder_model" "FISCHIONE INSTRUMENTS DUAL AXIS TOMOGRAPHY HOLDER" . "_em_imaging.specimen_holder_model" "GATAN 626 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER" . "_em_imaging.specimen_holder_model" "GATAN 910 MULTI-SPECIMEN SINGLE TILT CRYO TRANSFER HOLDER" . "_em_imaging.specimen_holder_model" "GATAN 914 HIGH TILT LIQUID NITROGEN CRYO TRANSFER TOMOGRAPHY HOLDER" . "_em_imaging.specimen_holder_model" "GATAN 915 DOUBLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER" . "_em_imaging.specimen_holder_model" "GATAN CHDT 3504 DOUBLE TILT HIGH RESOLUTION NITROGEN COOLING HOLDER" . "_em_imaging.specimen_holder_model" "GATAN CT3500 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER" . "_em_imaging.specimen_holder_model" "GATAN CT3500TR SINGLE TILT ROTATION LIQUID NITROGEN CRYO TRANSFER HOLDER" . "_em_imaging.specimen_holder_model" "GATAN ELSA 698 SINGLE TILT LIQUID NITROGEN CRYO TRANSFER HOLDER" . "_em_imaging.specimen_holder_model" "GATAN HC 3500 SINGLE TILT HEATING/NITROGEN COOLING HOLDER" . "_em_imaging.specimen_holder_model" "GATAN HCHDT 3010 DOUBLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER" . "_em_imaging.specimen_holder_model" "GATAN HCHST 3008 SINGLE TILT HIGH RESOLUTION HELIUM COOLING HOLDER" . "_em_imaging.specimen_holder_model" "GATAN HELIUM" . "_em_imaging.specimen_holder_model" "GATAN LIQUID NITROGEN" . "_em_imaging.specimen_holder_model" "GATAN UHRST 3500 SINGLE TILT ULTRA HIGH RESOLUTION NITROGEN COOLING HOLDER" . "_em_imaging.specimen_holder_model" "GATAN ULTDT ULTRA LOW TEMPERATURE DOUBLE TILT HELIUM COOLING HOLDER" . "_em_imaging.specimen_holder_model" "GATAN ULTST ULTRA LOW TEMPERATURE SINGLE TILT HELIUM COOLING HOLDER" . "_em_imaging.specimen_holder_model" "HOME BUILD" . "_em_imaging.specimen_holder_model" JEOL . "_em_imaging.specimen_holder_model" "JEOL CRYOSPECPORTER" . "_em_imaging.specimen_holder_model" "JEOL 3200FSC CRYOHOLDER" . "_em_imaging.specimen_holder_model" "PHILIPS ROTATION HOLDER" . "_em_imaging.specimen_holder_model" "SIDE ENTRY, EUCENTRIC" . "_em_imaging.specimen_holder_model" OTHER . # save_ # save__em_imaging.details _item_description.description " Any additional imaging details." # _item.name "_em_imaging.details" _item.category_id em_imaging _item.mandatory_code no # _item_type.code text # _item_examples.case " Preliminary grid screening was performed manually." # save_ # save__em_imaging.date _item_description.description ; Date (YYYY-MM-DD) of imaging experiment or the date at which a series of experiments began. ; # _item.name "_em_imaging.date" _item.category_id em_imaging _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 2001-05-08 # save_ # save__em_imaging.accelerating_voltage _item_description.description " A value of accelerating voltage (in kV) used for imaging." # _item.name "_em_imaging.accelerating_voltage" _item.category_id em_imaging _item.mandatory_code no # _pdbx_item.name "_em_imaging.accelerating_voltage" _pdbx_item.mandatory_code yes # _item_type.code int # _item_units.code kilovolts # _item_examples.case 300 # loop_ _item_range.maximum _item_range.minimum 0 0 . 0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_imaging.accelerating_voltage" 0 0 "_em_imaging.accelerating_voltage" 0 400 "_em_imaging.accelerating_voltage" 400 400 # save_ # save__em_imaging.illumination_mode _item_description.description " The mode of illumination." # _item.name "_em_imaging.illumination_mode" _item.category_id em_imaging _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_em_imaging.illumination_mode" "FLOOD BEAM" . "_em_imaging.illumination_mode" "SPOT SCAN" . "_em_imaging.illumination_mode" OTHER . # save_ # save__em_imaging.mode _item_description.description " The mode of imaging." # _item.name "_em_imaging.mode" _item.category_id em_imaging _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_em_imaging.mode" "BRIGHT FIELD" . "_em_imaging.mode" "DARK FIELD" . "_em_imaging.mode" DIFFRACTION . "_em_imaging.mode" OTHER . # save_ # save__em_imaging.nominal_cs _item_description.description ; The spherical aberration coefficient (Cs) in millimeters, of the objective lens. ; # _item.name "_em_imaging.nominal_cs" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code millimetres # _item_examples.case 2.0 # loop_ _item_range.minimum _item_range.maximum 0 0 0 20 20 20 # save_ # save__em_imaging.nominal_defocus_min _item_description.description ; The minimum defocus value of the objective lens (in nanometers) used to obtain the recorded images. Negative values refer to overfocus. ; # _item.name "_em_imaging.nominal_defocus_min" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _pdbx_item_type.name "_em_imaging.nominal_defocus_min" _pdbx_item_type.code int # _item_units.code nanometers # _item_examples.case 1200 # _pdbx_item_range.name "_em_imaging.nominal_defocus_min" _pdbx_item_range.minimum -20000 _pdbx_item_range.maximum 20000 # save_ # save__em_imaging.nominal_defocus_max _item_description.description ; The maximum defocus value of the objective lens (in nanometers) used to obtain the recorded images. Negative values refer to overfocus. ; # _item.name "_em_imaging.nominal_defocus_max" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _pdbx_item_type.name "_em_imaging.nominal_defocus_max" _pdbx_item_type.code int # _item_units.code nanometers # _item_examples.case 5000 # _pdbx_item_range.name "_em_imaging.nominal_defocus_max" _pdbx_item_range.minimum -20000 _pdbx_item_range.maximum 20000 # save_ # save__em_imaging.calibrated_defocus_min _item_description.description ; The minimum calibrated defocus value of the objective lens (in nanometers) used to obtain the recorded images. Negative values refer to overfocus. ; # _item.name "_em_imaging.calibrated_defocus_min" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code nanometers # _item_examples.case 1200 # _pdbx_item_range.name "_em_imaging.calibrated_defocus_min" _pdbx_item_range.minimum 200 _pdbx_item_range.maximum 10000 # save_ # save__em_imaging.calibrated_defocus_max _item_description.description ; The maximum calibrated defocus value of the objective lens (in nanometers) used to obtain the recorded images. Negative values refer to overfocus. ; # _item.name "_em_imaging.calibrated_defocus_max" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code nanometers # _item_examples.case 5000 # loop_ _item_range.minimum _item_range.maximum -30000 -30000 -30000 30000 30000 30000 # save_ # save__em_imaging.tilt_angle_min _item_description.description ; The minimum angle at which the specimen was tilted to obtain recorded images. ; # _item.name "_em_imaging.tilt_angle_min" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case -70 # save_ # save__em_imaging.tilt_angle_max _item_description.description ; The maximum angle at which the specimen was tilted to obtain recorded images. ; # _item.name "_em_imaging.tilt_angle_max" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 70 # save_ # save__em_imaging.nominal_magnification _item_description.description " The magnification indicated by the microscope readout." # _item.name "_em_imaging.nominal_magnification" _item.category_id em_imaging _item.mandatory_code no # _item_type.code int # _item_examples.case 60000 # _item_range.minimum 1000 _item_range.maximum 500000 # save_ # save__em_imaging.calibrated_magnification _item_description.description ; The magnification value obtained for a known standard just prior to, during or just after the imaging experiment. ; # _item.name "_em_imaging.calibrated_magnification" _item.category_id em_imaging _item.mandatory_code no # _item_type.code int # _item_examples.case 61200 # _item_range.minimum 1 _item_range.maximum . # _pdbx_item_range.name "_em_imaging.calibrated_magnification" _pdbx_item_range.minimum 1000 _pdbx_item_range.maximum 100000 # save_ # save__em_imaging.electron_source _item_description.description " The source of electrons. The electron gun." # _item.name "_em_imaging.electron_source" _item.category_id em_imaging _item.mandatory_code no # _pdbx_item.name "_em_imaging.electron_source" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_imaging.electron_source" "FIELD EMISSION GUN" . "_em_imaging.electron_source" LAB6 . "_em_imaging.electron_source" "TUNGSTEN HAIRPIN" . "_em_imaging.electron_source" OTHER . # save_ # save__em_imaging.electron_dose _item_description.description " The electron dose received by the specimen (electrons per square angstrom)." # _item.name "_em_imaging.electron_dose" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code electrons_angstrom_squared # _item_examples.case 0.9 # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_imaging.electron_dose" # _item_related.related_name "_em_image_recording.avg_electron_dose_per_image" _item_related.function_code replacedby # save_ # save__em_imaging.energy_filter _item_description.description " The type of energy filter spectrometer apparatus." # _item.name "_em_imaging.energy_filter" _item.category_id em_imaging _item.mandatory_code no # _item_type.code line # _item_examples.case FEI # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_imaging.energy_filter" # _item_related.related_name "_em_imaging_optics.energyfilter_name" _item_related.function_code replacedby # save_ # save__em_imaging.energy_window _item_description.description " The energy filter range in electron volts (eV)set by spectrometer." # _item.name "_em_imaging.energy_window" _item.category_id em_imaging _item.mandatory_code no # _item_type.code line # _item_units.code electron_volts # _item_examples.case "0 - 15" # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_imaging.energy_window" # loop_ _item_related.related_name _item_related.function_code "_em_imaging_optics.energyfilter_lower" replacedby "_em_imaging_optics.energyfilter_upper" replacedby # save_ # save__em_imaging.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_em_imaging.citation_id" _item.category_id em_imaging _item.mandatory_code no # _item_linked.child_name "_em_imaging.citation_id" _item_linked.parent_name "_citation.id" # _item_type.code code # save_ # save__em_imaging.temperature _item_description.description ; The mean specimen stage temperature (in kelvin) during imaging in the microscope. ; # _item.name "_em_imaging.temperature" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code kelvins # _item_examples.case 70 # save_ # save__em_imaging.detector_distance _item_description.description ; The camera length (in millimeters). The camera length is the product of the objective focal length and the combined magnification of the intermediate and projector lenses when the microscope is operated in the diffraction mode. ; # _item.name "_em_imaging.detector_distance" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code millimetres # save_ # save__em_imaging.recording_temperature_minimum _item_description.description ; The specimen temperature minimum (kelvin) for the duration of imaging. ; # _item.name "_em_imaging.recording_temperature_minimum" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code kelvins # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_em_imaging.recording_temperature_minimum" _pdbx_item_range.minimum 2 _pdbx_item_range.maximum 310 # save_ # save__em_imaging.recording_temperature_maximum _item_description.description ; The specimen temperature maximum (kelvin) for the duration of imaging. ; # _item.name "_em_imaging.recording_temperature_maximum" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code kelvins # _item_examples.case 70 # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_em_imaging.recording_temperature_maximum" _pdbx_item_range.minimum 2 _pdbx_item_range.maximum 310 # save_ # save__em_imaging.alignment_procedure _item_description.description " The type of procedure used to align the microscope electron beam." # _item.name "_em_imaging.alignment_procedure" _item.category_id em_imaging _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value NONE BASIC "ZEMLIN TABLEAU" "COMA FREE" OTHER # save_ # save__em_imaging.c2_aperture_diameter _item_description.description ; The open diameter of the c2 condenser lens, in microns. ; # _item.name "_em_imaging.c2_aperture_diameter" _item.category_id em_imaging _item.mandatory_code no # _item_type.code float # _item_units.code microns # _item_examples.case 100 # loop_ _item_range.minimum _item_range.maximum 1 1 1 150 150 150 # _pdbx_item_range.name "_em_imaging.c2_aperture_diameter" _pdbx_item_range.minimum 50 _pdbx_item_range.maximum 150 # save_ # save__em_imaging.specimen_id _item_description.description " Foreign key to the EM_SPECIMEN category" # _item.name "_em_imaging.specimen_id" _item.category_id em_imaging _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_imaging.specimen_id" _item_linked.parent_name "_em_specimen.id" # save_ # save__em_imaging.cryogen _item_description.description ; Cryogen type used to maintain the specimen stage temperature during imaging in the microscope. ; # _item.name "_em_imaging.cryogen" _item.category_id em_imaging _item.mandatory_code no # _item_type.code text # loop_ _item_enumeration.value NITROGEN HELIUM # save_ # save_em_detector _category.description ; Data items in the EM_DETECTOR category record details of the image detector type. ; _category.id em_detector _category.mandatory_code no # loop_ _category_key.name "_em_detector.entry_id" "_em_detector.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_detector.entry_id 1DYL _em_detector.id 1 _em_detector.details . _em_detector.type 'KODAK SO163 FILM' _em_detector.detective_quantum_efficiency . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_detector # save_ # save__em_detector.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_em_detector.entry_id" _item.category_id em_detector _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_detector.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_detector.id _item_description.description ; The value of _em_detector.id must uniquely identify the detector used for imaging. ; # _item.name "_em_detector.id" _item.category_id em_detector _item.mandatory_code yes # _item_type.code code # save_ # save__em_detector.details _item_description.description " Any additional information about the detection system." # _item.name "_em_detector.details" _item.category_id em_detector _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_detector.details" # _item_related.related_name "_em_image_recording.details" _item_related.function_code replacedby # _item_examples.case "Any other details regarding the detector." # save_ # save__em_detector.type _item_description.description ; The detector type used for recording images. Usually film or CCD camera. ; # _item.name "_em_detector.type" _item.category_id em_detector _item.mandatory_code no # _item_type.code line # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_detector.type" # _item_related.related_name "_em_image_recording.film_or_detector_model" _item_related.function_code replacedby # save_ # save__em_detector.detective_quantum_efficiency _item_description.description ; The detective_quantum_efficiency (DQE)is defined as the square of the signal-to-noise ratio in the recording device divided by the square of the signal-to-ratio in the electron beam: (SIGNAL/NOISE)2 recording device DQE = ------------------------------- (SIGNAL/NOISE)2 electron beam A DQE value of 1 indicates a perfect recorder. "DQE = 0.25" menas that the signal-to-noise ratio is reduced by half in the recording step. (0.5)**2 DQE = --------- = 0.25. (1.0)**2 ; # _item.name "_em_detector.detective_quantum_efficiency" _item.category_id em_detector _item.mandatory_code no # _item_type.code float # _item_examples.case 0.25 # save_ # save__em_detector.mode _item_description.description " The detector mode used during image recording." # _item.name "_em_detector.mode" _item.category_id em_detector _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value COUNTING INTEGRATING SUPER-RESOLUTION OTHER # save_ # save_em_image_scans _category.description ; Data items in the EM_IMAGE_SCANS category record details of the image scanning device (microdensitometer) and parameters for digitization of the image. ; _category.id em_image_scans _category.mandatory_code no # loop_ _category_key.name "_em_image_scans.id" "_em_image_scans.image_recording_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_image_scans.entry_id 1DYL _em_image_scans.id 2 _em_image_scans.number_digital_images 48 _em_image_scans.details . _em_image_scans.scanner_model . _em_image_scans.sampling_size . _em_image_scans.od_range . _em_image_scans.quant_bit_size . ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_image_scans # save_ # save__em_image_scans.entry_id _item_description.description ; This data item is a pointer to _entry.id in the ENTRY category. ; # _item.name "_em_image_scans.entry_id" _item.category_id em_image_scans _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_image_scans.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_image_scans.id _item_description.description ; The value of _em_image_scans.id must uniquely identify the images scanned. ; # _item.name "_em_image_scans.id" _item.category_id em_image_scans _item.mandatory_code yes # _item_type.code code # save_ # save__em_image_scans.number_digital_images _item_description.description " The number of real images." # _item.name "_em_image_scans.number_digital_images" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code int # save_ # save__em_image_scans.details _item_description.description " Any additional details about image recording." # _item.name "_em_image_scans.details" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code text # save_ # save__em_image_scans.scanner_model _item_description.description " The scanner model." # _item.name "_em_image_scans.scanner_model" _item.category_id em_image_scans _item.mandatory_code no # _pdbx_item.name "_em_image_scans.scanner_model" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "ZEISS SCAI" "EMIL 10" OPTRONICS "PERKIN ELMER" TEMSCAN "EIKONIX IEEE 488" "NIKON COOLSCAN" "NIKON SUPER COOLSCAN 9000" "IMAGE SCIENCE PATCHWORK DENSITOMETER" PRIMESCAN OTHER # save_ # save__em_image_scans.sampling_size _item_description.description " The sampling step size (microns) set on the scanner." # _item.name "_em_image_scans.sampling_size" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code float # _item_units.code microns # loop_ _item_range.minimum _item_range.maximum 0.0 100.0 100.0 100.0 # _pdbx_item_range.name "_em_image_scans.sampling_size" _pdbx_item_range.minimum 5 _pdbx_item_range.maximum 15 # save_ # save__em_image_scans.od_range _item_description.description ; The optical density range (OD=-log 10 transmission). To the eye OD=1 appears light grey and OD=3 is opaque. ; # _item.name "_em_image_scans.od_range" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code float # _item_examples.case 1.4 # save_ # save__em_image_scans.quant_bit_size _item_description.description " The number of bits per pixel." # _item.name "_em_image_scans.quant_bit_size" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code int # _item_examples.case 8 # save_ # save__em_image_scans.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_em_image_scans.citation_id" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_image_scans.citation_id" _item_linked.parent_name "_citation.id" # save_ # save__em_image_scans.dimension_height _item_description.description " Height of scanned image, in pixels" # _item.name "_em_image_scans.dimension_height" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code positive_int # save_ # save__em_image_scans.dimension_width _item_description.description " Width of scanned image, in pixels" # _item.name "_em_image_scans.dimension_width" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code positive_int # save_ # save__em_image_scans.frames_per_image _item_description.description " Total number of time-slice (movie) frames taken per image." # _item.name "_em_image_scans.frames_per_image" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code positive_int # _item_examples.case 10 # save_ # save__em_image_scans.image_recording_id _item_description.description " foreign key linked to _em_image_recording" # _item.name "_em_image_scans.image_recording_id" _item.category_id em_image_scans _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_image_scans.image_recording_id" _item_linked.parent_name "_em_image_recording.id" # save_ # save__em_image_scans.used_frames_per_image _item_description.description " Range of time-slice (movie) frames used for the reconstruction." # _item.name "_em_image_scans.used_frames_per_image" _item.category_id em_image_scans _item.mandatory_code no # _item_type.code int-range # _item_examples.case 2-10 # save_ # save_em_2d_projection_selection _category.description ; Data items in the EM_2D_PROJECTION_SELECTION category record details of images from scanned micrographs and the number of particles selected from a scanned set of micrographs. ; _category.id em_2d_projection_selection _category.mandatory_code no # _category_key.name "_em_2d_projection_selection.entry_id" # loop_ _category_group.id inclusive_group em_legacy_group # _category_examples.detail " Example 1" _category_examples.case ; _em_2d_projection_selection.entry_id 1ABC _em_2d_projection_selection.num_particles 52346 _em_2d_projection_selection.software_name 'EMAN2 BOXER' _em_2d_projection_selection.method INTERACTIVE _em_2d_projection_selection.details . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_2d_projection_selection # save_ # save__em_2d_projection_selection.entry_id _item_description.description " entry id" # _item.name "_em_2d_projection_selection.entry_id" _item.category_id em_2d_projection_selection _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_2d_projection_selection.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_2d_projection_selection.id _item_description.description " unique identifier for each projection selection description" # _item.name "_em_2d_projection_selection.id" _item.category_id em_2d_projection_selection _item.mandatory_code yes # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_2d_projection_selection.id" # save_ # save__em_2d_projection_selection.num_particles _item_description.description " The number of particles selected from the projection set of images." # _item.name "_em_2d_projection_selection.num_particles" _item.category_id em_2d_projection_selection _item.mandatory_code no # _item_type.code int # _item_examples.case 840 # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_2d_projection_selection.num_particles" # _item_related.related_name "_em_particle_selection.num_particles_selected" _item_related.function_code replacedby # save_ # save__em_2d_projection_selection.software_name _item_description.description " The software used to select 2d projections." # _item.name "_em_2d_projection_selection.software_name" _item.category_id em_2d_projection_selection _item.mandatory_code no # _item_type.code line # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_2d_projection_selection.software_name" # _item_related.related_name "_em_software.name" _item_related.function_code replacedby # save_ # save__em_2d_projection_selection.method _item_description.description " The method used for selecting observed assemblies." # _item.name "_em_2d_projection_selection.method" _item.category_id em_2d_projection_selection _item.mandatory_code no # _item_type.code text # _item_examples.case "particles picked interactively from monitor" # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_2d_projection_selection.method" # _item_related.related_name "_em_particle_selection.method" _item_related.function_code replacedby # save_ # save__em_2d_projection_selection.details _item_description.description " Any additional details used for selecting observed assemblies." # _item.name "_em_2d_projection_selection.details" _item.category_id em_2d_projection_selection _item.mandatory_code no # _item_type.code text # _item_examples.case "negative monitor contrast facilitated particle picking" # save_ # save__em_2d_projection_selection.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_em_2d_projection_selection.citation_id" _item.category_id em_2d_projection_selection _item.mandatory_code no # _item_type.code code # save_ # save_em_3d_reconstruction _category.description ; Data items in the EM_3D_RECONSTRUCTION category record details of the 3D reconstruction procedure from 2D projections. ; _category.id em_3d_reconstruction _category.mandatory_code no # loop_ _category_key.name "_em_3d_reconstruction.id" "_em_3d_reconstruction.image_processing_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_3d_reconstruction.entry_id 1DYL _em_3d_reconstruction.id 1 _em_3d_reconstruction.method 'CROSS-COMMON LINES' _em_3d_reconstruction.details . _em_3d_reconstruction.resolution 9 _em_3d_reconstruction.resolution_method . _em_3d_reconstruction.ctf_correction_method . _em_3d_reconstruction.nominal_pixel_size 2.64 _em_3d_reconstruction.actual_pixel_size 2.52 ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_3d_reconstruction # save_ # save__em_3d_reconstruction.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_em_3d_reconstruction.entry_id" _item.category_id em_3d_reconstruction _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_3d_reconstruction.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_3d_reconstruction.id _item_description.description " PRIMARY KEY" # _item.name "_em_3d_reconstruction.id" _item.category_id em_3d_reconstruction _item.mandatory_code yes # _item_type.code code # save_ # save__em_3d_reconstruction.method _item_description.description " The algorithm method used for the 3d-reconstruction." # _item.name "_em_3d_reconstruction.method" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "cross-common lines" "polar Fourier transform (PFT)" # save_ # save__em_3d_reconstruction.algorithm _item_description.description " The reconstruction algorithm/technique used to generate the map." # _item.name "_em_3d_reconstruction.algorithm" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_3d_reconstruction.algorithm" "ALGEBRAIC (ARTS)" . "_em_3d_reconstruction.algorithm" "SIMULTANEOUS ITERATIVE (SIRT)" . "_em_3d_reconstruction.algorithm" "BACK PROJECTION" . "_em_3d_reconstruction.algorithm" "EXACT BACK PROJECTION" . "_em_3d_reconstruction.algorithm" "FOURIER SPACE" . # save_ # save__em_3d_reconstruction.citation_id _item_description.description ; This data item is a pointer to _citation.id in the CITATION category. ; # _item.name "_em_3d_reconstruction.citation_id" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_3d_reconstruction.citation_id" _item_linked.parent_name "_citation.id" # save_ # save__em_3d_reconstruction.details _item_description.description " Any additional details used in the 3d reconstruction." # _item.name "_em_3d_reconstruction.details" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # _item_examples.case " a modified version of SPIDER program was used for the reconstruction" # save_ # save__em_3d_reconstruction.resolution _item_description.description " The final resolution (in angstroms) of the 3D reconstruction." # _item.name "_em_3d_reconstruction.resolution" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_range.minimum 0.0 _item_range.maximum . # loop_ _item_examples.case 8.9 10.0 # save_ # save__em_3d_reconstruction.resolution_method _item_description.description ; The method used to determine the final resolution of the 3d reconstruction. The Fourier Shell Correlation criterion as a measure of resolution is based on the concept of splitting the (2D) data set into two halves; averaging each and comparing them using the Fourier Ring Correlation (FRC) technique. ; # _item.name "_em_3d_reconstruction.resolution_method" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # _item_examples.case "FSC at 0.5 cut-off" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_3d_reconstruction.resolution_method" "FSC 0.5 CUT-OFF" . "_em_3d_reconstruction.resolution_method" "FSC 0.33 CUT-OFF" . "_em_3d_reconstruction.resolution_method" "FSC 0.143 CUT-OFF" . "_em_3d_reconstruction.resolution_method" "FSC 3 SIGMA CUT-OFF" . "_em_3d_reconstruction.resolution_method" "FSC 1/2 BIT CUT-OFF" . "_em_3d_reconstruction.resolution_method" "DIFFRACTION PATTERN/LAYERLINES" . "_em_3d_reconstruction.resolution_method" OTHER . # save_ # save__em_3d_reconstruction.magnification_calibration _item_description.description " The magnification calibration method for the 3d reconstruction." # _item.name "_em_3d_reconstruction.magnification_calibration" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # _item_examples.case "TMV images" # save_ # save__em_3d_reconstruction.ctf_correction_method _item_description.description ; The CTF-correction method. The Contrast Transfer Function CTF compensation for low contrast specimens (e.g. frozen-hydrated), for which phase contrast is the only significant mechanism, then higher defocus levels must be used to achieve any significant transfer, and several images at different focus levels must be combined to complete the information lost from the transfer gaps of any one image. The CTF correction can be applied to each extracted particle separately or to the whole micrograph after digitisation. The simplest level of compensation is to reverse phases at the negative lobes of the CTF. ; # _item.name "_em_3d_reconstruction.ctf_correction_method" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # _item_examples.case " The volumes were CTF-corrected in defocus groups, with an average of approximately 999 individual images per group" # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_3d_reconstruction.ctf_correction_method" # _item_related.related_name "_em_ctf_correction.details" _item_related.function_code replacedby # save_ # save__em_3d_reconstruction.nominal_pixel_size _item_description.description " The nominal pixel size of the projection set of images in Angstroms." # _item.name "_em_3d_reconstruction.nominal_pixel_size" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code float # loop_ _item_examples.case 3.11 6.78 # save_ # save__em_3d_reconstruction.actual_pixel_size _item_description.description " The actual pixel size of the projection set of images in Angstroms." # _item.name "_em_3d_reconstruction.actual_pixel_size" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code float # loop_ _item_examples.case 2.8 5.76 # save_ # save__em_3d_reconstruction.num_particles _item_description.description " The number of 2D projections or 3D subtomograms used in the 3d reconstruction" # _item.name "_em_3d_reconstruction.num_particles" _item.category_id em_3d_reconstruction _item.mandatory_code no # _pdbx_item.name "_em_3d_reconstruction.num_particles" _pdbx_item.mandatory_code yes # _item_type.code int # _item_examples.case 300 # _item_range.maximum . _item_range.minimum 0 # save_ # save__em_3d_reconstruction.euler_angles_details _item_description.description " euler angles details" # _item.name "_em_3d_reconstruction.euler_angles_details" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # save_ # save__em_3d_reconstruction.num_class_averages _item_description.description " The number of classes used in the final 3d reconstruction" # _item.name "_em_3d_reconstruction.num_class_averages" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code int # _item_examples.case 300 # _item_range.maximum . _item_range.minimum 0 # save_ # save__em_3d_reconstruction.software _item_description.description " software name" # _item.name "_em_3d_reconstruction.software" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_3d_reconstruction.software" # _item_related.related_name "_em_software.name" _item_related.function_code replacedby # save_ # save__em_3d_reconstruction.fsc_type _item_description.description " Half-set refinement protocol (semi-independent or gold standard)" # _item.name "_em_3d_reconstruction.fsc_type" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # loop_ _item_enumeration.value "EVEN/ODD MAPS REFINED TOTALLY INDEPENDENT (GOLD STANDARD)" "EVEN/ODD MAPS REFINED AGAINST THE SAME MODEL (SEMI-INDEPENDENT)" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_3d_reconstruction.fsc_type" # save_ # save__em_3d_reconstruction.refinement_type _item_description.description " Indicates details on how the half-map used for resolution determination (usually by FSC) have been generated." # _item.name "_em_3d_reconstruction.refinement_type" _item.category_id em_3d_reconstruction _item.mandatory_code no # _item_type.code text # loop_ _item_enumeration.value "HALF-MAPS REFINED AGAINST SAME DATA" "HALF-MAPS REFINED INDEPENDENTLY" "HALF-MAPS REFINED WITH FREQUENCY RANGE OMITTED" "HALF-MAPS REFINED INDEPENDENTLY WITH FREQUENCY RANGE OMITTED" OTHER # save_ # save__em_3d_reconstruction.image_processing_id _item_description.description " Foreign key to the EM_IMAGE_PROCESSING category" # _item.name "_em_3d_reconstruction.image_processing_id" _item.category_id em_3d_reconstruction _item.mandatory_code yes # _item_linked.child_name "_em_3d_reconstruction.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # _item_type.code code # save_ # save__em_3d_reconstruction.symmetry_type _item_description.description " The type of symmetry applied to the reconstruction" # _item.name "_em_3d_reconstruction.symmetry_type" _item.category_id em_3d_reconstruction _item.mandatory_code no # _pdbx_item.name "_em_3d_reconstruction.symmetry_type" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value POINT HELICAL "2D CRYSTAL" "3D CRYSTAL" # save_ # save_em_3d_fitting _category.description ; Data items in the 3D_FITTING category record details of the method of fitting atomic coordinates from a PDB file into a 3d-em volume map file ; _category.id em_3d_fitting _category.mandatory_code no # loop_ _category_key.name "_em_3d_fitting.id" "_em_3d_fitting.entry_id" # loop_ _category_group.id em_group inclusive_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_3d_fitting.id 1 _em_3d_fitting.entry_id 1DYL _em_3d_fitting.method AUTOMATIC _em_3d_fitting.target_criteria R-FACTOR _em_3d_fitting.software_name 1 _em_3d_fitting.overall_b_value . _em_3d_fitting.ref_space REAL _em_3d_fitting.ref_protocol 'RIGID BODY REFINEMENT' _em_3d_fitting.details ; THE CRYSTAL STRUCTURE OF THE CAPSID PROTEIN FROM CHOI ET AL (1997) PROTEINS 3 27:345-359 (SUBUNIT A OF PDB FILE 1VCQ) WAS PLACED INTO THE CRYO-EM DENSITY MAP. THE CAPSID PROTEIN WAS FIRST MANUALLY POSITIONED INTO THE CRYO-EM DENSITY CORRESPONDING TO POSITIONS OF THE FOUR INDEPENDENT MONOMER DENSITIES BETWEEN THE INNER LEAFLET OF THE BILAYER AND THE RNA. THESE POSITIONS WERE THEN REFINED BY RIGID BODY REFINEMENT IN REAL SPACE WITH THE PROGRAM EMFIT (CHENG ET AL. 1995, CELL 80, 621-630). THE QUALITY OF THE FIT CAN BE SEEN FROM THE MAP DENSITY WITHIN THE PROTEIN. ALL 4563 ATOMS ARE IN DENSITY OF AT LEAST 4 SIGMA (96.73) ABOVE THE AVERAGE (512.04), 1167 ATOMS ARE IN DENSITY BETWEEN 4 AND 5 SIGMA, 3174 ATOMS ARE IN DENSITY BETWEEN 5 AND 6 SIGMA, AND 222 ATOMS ARE IN DENSTY OF 6 SIGMA OR ABOVE. THE VARIATION IN DENSITY OVER THE FITTED PROTEIN CAN BE VISUALIZED WITH THE PSEUDO TEMPERATURE FACTOR. THE DENSITY VALUE AT EACH ATOM IS GIVEN IN THE 8TH COLUM (USUALLY THE OCCUPANCY) AS THE NUMBER OF STANDARD DEVIATION ABOVE BACKGROUND. COLUMN NINE (USUALLY THE TEMPERATURE FACTOR) CONTAINS THE VALUE OF THE RELATIVE DENSITY WITHIN THE FITTED PROTEIN SCALED LINEARLY SO THAT THE MINIMUM DENSITY IS 100.0 AND THE MAXIMUM DENSITY IS 1.0. THE ATOMS THAT LIE IN THE LOWER DENSITY REGIONS WILL HAVE THE HIGHEST PSEUDO TEMPERATURE FACTORS. ; ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_3d_fitting # save_ # save__em_3d_fitting.id _item_description.description ; The value of _em_3d_fitting.id must uniquely identify a fitting procedure of atomic coordinates into 3dem reconstructed map volume. ; # _item.name "_em_3d_fitting.id" _item.category_id em_3d_fitting _item.mandatory_code yes # _item_type.code code # save_ # save__em_3d_fitting.entry_id _item_description.description ; This data item is a pointer to _entry_id in the ENTRY category. ; # _item.name "_em_3d_fitting.entry_id" _item.category_id em_3d_fitting _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_3d_fitting.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_3d_fitting.method _item_description.description ; The method used to fit atomic coordinates into the 3dem reconstructed map. ; # _item.name "_em_3d_fitting.method" _item.category_id em_3d_fitting _item.mandatory_code no # _item_type.code line # save_ # save__em_3d_fitting.target_criteria _item_description.description ; The measure used to assess quality of fit of the atomic coordinates in the 3DEM map volume. ; # _item.name "_em_3d_fitting.target_criteria" _item.category_id em_3d_fitting _item.mandatory_code no # _item_type.code text # _item_examples.case "Cross-correlation coefficient" # save_ # save__em_3d_fitting.software_name _item_description.description " The software used for fitting atomic coordinates to the map." # _item.name "_em_3d_fitting.software_name" _item.category_id em_3d_fitting _item.mandatory_code no # _item_type.code text # _item_examples.case "Situs, NMFF, YUP.scx, etc." # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_3d_fitting.software_name" # _item_related.related_name "_em_software.name" _item_related.function_code replacedby # save_ # save__em_3d_fitting.details _item_description.description ; Any additional details regarding fitting of atomic coordinates into the 3DEM volume, including data and considerations from other methods used in computation of the model. ; # _item.name "_em_3d_fitting.details" _item.category_id em_3d_fitting _item.mandatory_code no # _item_type.code text # _item_examples.case " Initial local fitting was done using Chimera and then NMFF was used for flexible fitting." # save_ # save__em_3d_fitting.overall_b_value _item_description.description " The overall B (temperature factor) value for the 3d-em volume." # _item.name "_em_3d_fitting.overall_b_value" _item.category_id em_3d_fitting _item.mandatory_code no # _item_type.code float # _item_examples.case 200 # _item_range.minimum 0 _item_range.maximum . # save_ # save__em_3d_fitting.ref_space _item_description.description ; A flag to indicate whether fitting was carried out in real or reciprocal refinement space. ; # _item.name "_em_3d_fitting.ref_space" _item.category_id em_3d_fitting _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value REAL RECIPROCAL # save_ # save__em_3d_fitting.ref_protocol _item_description.description " The refinement protocol used." # _item.name "_em_3d_fitting.ref_protocol" _item.category_id em_3d_fitting _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.name _item_enumeration.value _item_enumeration.detail "_em_3d_fitting.ref_protocol" "RIGID BODY FIT" . "_em_3d_fitting.ref_protocol" "FLEXIBLE FIT" . "_em_3d_fitting.ref_protocol" "BACKBONE TRACE" . "_em_3d_fitting.ref_protocol" "AB INITIO MODEL" . "_em_3d_fitting.ref_protocol" OTHER . # save_ # save_em_3d_fitting_list _category.description ; Data items in the 3D_FITTING_LIST category lists the methods of fitting atomic coordinates from a PDB file into a 3d-em volume map file ; _category.id em_3d_fitting_list _category.mandatory_code no # loop_ _category_key.name "_em_3d_fitting_list.id" "_em_3d_fitting_list.3d_fitting_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_3d_fitting_list.id 1 _em_3d_fitting_list.3d_fitting_id l _em_3d_fitting_list.pdb_entry_id 1VCQ _em_3d_fitting_list.pdb_chain_id . ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_3d_fitting_list # save_ # save__em_3d_fitting_list.id _item_description.description " PRIMARY KEY" # _item.name "_em_3d_fitting_list.id" _item.category_id em_3d_fitting_list _item.mandatory_code yes # _item_type.code code # save_ # save__em_3d_fitting_list.3d_fitting_id _item_description.description ; The value of _em_3d_fitting_list.3d_fitting_id is a pointer to _em_3d_fitting.id in the 3d_fitting category ; # _item.name "_em_3d_fitting_list.3d_fitting_id" _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_3d_fitting_list.3d_fitting_id" _item_linked.parent_name "_em_3d_fitting.id" # save_ # save__em_3d_fitting_list.pdb_entry_id _item_description.description " The PDB code for the entry used in fitting." # _item.name "_em_3d_fitting_list.pdb_entry_id" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code pdb_id_u # _item_examples.case 1EHZ # save_ # save__em_3d_fitting_list.pdb_chain_id _item_description.description ; The ID of the biopolymer chain used for fitting, e.g., A. Please note that only one chain can be specified per instance. If all chains of a particular structure have been used for fitting, this field can be left blank. ; # _item.name "_em_3d_fitting_list.pdb_chain_id" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code asym_id # _item_examples.case "The ID of the biopolymer chain used for fitting, e.g., A. Please note that only one chain can be specified per instance. If all chains of a particular structure have been used for fitting, this field can be left blank." # save_ # save__em_3d_fitting_list.pdb_chain_residue_range _item_description.description " Residue range for the identified chain." # _item.name "_em_3d_fitting_list.pdb_chain_residue_range" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code int-range # _item_examples.case 5-545 # save_ # save__em_3d_fitting_list.details _item_description.description " Details about the model used in fitting." # _item.name "_em_3d_fitting_list.details" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code text # _item_examples.case "The initial model consisted of the complete biological assembly for PDB entry 2GTL." # save_ # save_em_helical_entity _category.description ; Data items in the EM_HELICAL_ENTITY category record details for a helical or filament type of assembly component. ; _category.id em_helical_entity _category.mandatory_code no # loop_ _category_key.name "_em_helical_entity.id" "_em_helical_entity.image_processing_id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_helical_entity # save_ # save__em_helical_entity.id _item_description.description " PRIMARY KEY" # _item.name "_em_helical_entity.id" _item.category_id em_helical_entity _item.mandatory_code yes # _item_type.code code # save_ # save__em_helical_entity.entity_assembly_id _item_description.description ; The value of _em_helical_entity.entity_assembly_id identifies a particular assembly component. This data item is a pointer to _em_entity_assembly.id in the EM_ENTITY_ASSEMBLY category. ; # _item.name "_em_helical_entity.entity_assembly_id" _item.category_id em_helical_entity _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_helical_entity.entity_assembly_id" # save_ # save__em_helical_entity.image_processing_id _item_description.description " This data item is a pointer to _em_image_processing.id." # _item.name "_em_helical_entity.image_processing_id" _item.category_id em_helical_entity _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_helical_entity.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_helical_entity.details _item_description.description " Any other details regarding the helical assembly" # _item.name "_em_helical_entity.details" _item.category_id em_helical_entity _item.mandatory_code no # _item_type.code text # _item_examples.case "Dihedral symmetry" # save_ # save__em_helical_entity.dyad _item_description.description " Value should be YES if a the filament has two-fold symmetry perpendicular to the helical axis." # _item.name "_em_helical_entity.dyad" _item.category_id em_helical_entity _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value YES NO # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_helical_entity.dyad" # _item_related.related_name "_em_helical_entity.axial_symmetry" _item_related.function_code replacedby # save_ # save__em_helical_entity.axial_symmetry _item_description.description " Symmetry of the helical axis, either cyclic (Cn) or dihedral (Dn), where n>=1." # _item.name "_em_helical_entity.axial_symmetry" _item.category_id em_helical_entity _item.mandatory_code yes # _item_type.code point_group_helical # loop_ _item_examples.case C1 D2 C7 # _item_related.related_name "_em_helical_entity.dyad" _item_related.function_code replaces # save_ # save__em_helical_entity.angular_rotation_per_subunit _item_description.description " The angular rotation per helical subunit in degrees. Negative values indicate left-handed helices; positive values indicate right handed helices." # _item.name "_em_helical_entity.angular_rotation_per_subunit" _item.category_id em_helical_entity _item.mandatory_code no # _pdbx_item.name "_em_helical_entity.angular_rotation_per_subunit" _pdbx_item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _item_examples.case -34.616000 # loop_ _item_range.minimum _item_range.maximum -180.0 180.0 180.0 180.0 # _item_related.related_name "_em_helical_entity.hand" _item_related.function_code replaces # save_ # save__em_helical_entity.axial_rise_per_subunit _item_description.description " The axial rise per subunit in the helical assembly." # _item.name "_em_helical_entity.axial_rise_per_subunit" _item.category_id em_helical_entity _item.mandatory_code no # _pdbx_item.name "_em_helical_entity.angular_rotation_per_subunit" _pdbx_item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_examples.case 17.400000 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_helical_entity.hand _item_description.description " Handedness of the helix: right handed or left handed" # _item.name "_em_helical_entity.hand" _item.category_id em_helical_entity _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Right Left # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_helical_entity.hand" # _item_related.related_name "_em_helical_entity.angular_rotation_per_subunit" _item_related.function_code replacedby # save_ # save_em_experiment _category.description ; Data items in the EM_EXPERIMENT category provide high-level classification of the EM experiment. ; _category.id em_experiment _category.mandatory_code no # _category_key.name "_em_experiment.entry_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1 - based on PDB entry 1EG0" _category_examples.case ; _em_experiment.entry_id 1EG0 _em_experiment.reconstruction_method "SINGLE PARTICLE" _em_experiment.aggregation_state "PARTICLE" _em_experiment.specimen_type "VITREOUS ICE (CRYO EM)" ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_experiment # save_ # save__em_experiment.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_em_experiment.entry_id" _item.category_id em_experiment _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_experiment.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_experiment.id _item_description.description " PRIMARY KEY" # _item.name "_em_experiment.id" _item.category_id em_experiment _item.mandatory_code yes # _item_type.code code # save_ # save__em_experiment.reconstruction_method _item_description.description " The reconstruction method used in the EM experiment." # _item.name "_em_experiment.reconstruction_method" _item.category_id em_experiment _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "SINGLE PARTICLE" HELICAL CRYSTALLOGRAPHY "SUBTOMOGRAM AVERAGING" TOMOGRAPHY # save_ # save__em_experiment.aggregation_state _item_description.description " The aggregation/assembly state of the imaged specimen." # _item.name "_em_experiment.aggregation_state" _item.category_id em_experiment _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "2D ARRAY" "3D ARRAY" "HELICAL ARRAY" FILAMENT PARTICLE TISSUE CELL # _item_related.related_name "_em_assembly.aggregation_state" _item_related.function_code replaces # save_ # save__em_experiment.specimen_type _item_description.description " The specimen type used in the EM experiment." # _item.name "_em_experiment.specimen_type" _item.category_id em_experiment _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "VITREOUS ICE (CRYO EM)" "NEGATIVE STAIN" "FREEZE SUBSTITUTION" # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_experiment.specimen_type" # loop_ _item_related.related_name _item_related.function_code "_em_specimen.vitrification_applied" replacedby "_em_specimen.staining_applied" replacedby "_em_specimen.embedding_applied" replacedby # save_ # save__em_experiment.entity_assembly_id _item_description.description " Foreign key to the EM_ENTITY_ASSEMBLY category" # _item.name "_em_experiment.entity_assembly_id" _item.category_id em_experiment _item.mandatory_code yes # _item_type.code code # save_ # save_em_single_particle_entity _category.description ; Data items in the EM_SINGLE_PARTICLE_ENTITY category provide the details of the symmetry for a single particle entity type. ; _category.id em_single_particle_entity _category.mandatory_code no # loop_ _category_key.name "_em_single_particle_entity.id" "_em_single_particle_entity.image_processing_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example" _category_examples.case ; # _em_single_particle_entity.entry_id 1ABC #V4 # _em_single_particle_entity.symmetry_type "MIXED SYMMETRY" #V4 _em_single_particle_entity.id 1 #V5 _em_single_particle_entity.image_processing_id 1 #V5 _em_single_particle_entity.point_symmetry I #V5 ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_single_particle_entity # save_ # save__em_single_particle_entity.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_em_single_particle_entity.entry_id" _item.category_id em_single_particle_entity _item.mandatory_code yes # _item_type.code code # save_ # save__em_single_particle_entity.id _item_description.description " PRIMARY KEY" # _item.name "_em_single_particle_entity.id" _item.category_id em_single_particle_entity _item.mandatory_code yes # _item_type.code int # save_ # save__em_single_particle_entity.symmetry_type _item_description.description " The single particle symmetry type." # _item.name "_em_single_particle_entity.symmetry_type" _item.category_id em_single_particle_entity _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value ASYMMETRIC CYCLIC DIHEDRAL TETRAHEDRAL OCTAHEDRAL ICOSAHEDRAL "MIXED SYMMETRY" # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_single_particle_entity.symmetry_type" # _item_related.related_name "_em_single_particle_entity.point_symmetry" _item_related.function_code replacedby # save_ # save__em_single_particle_entity.image_processing_id _item_description.description " pointer to _em_image_processing.id." # _item.name "_em_single_particle_entity.image_processing_id" _item.category_id em_single_particle_entity _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_single_particle_entity.image_processing_id" _item_linked.parent_name "_em_3d_reconstruction.id" # save_ # save__em_single_particle_entity.point_symmetry _item_description.description " Point symmetry symbol, either Cn, Dn, T, O, or I" # _item.name "_em_single_particle_entity.point_symmetry" _item.category_id em_single_particle_entity _item.mandatory_code no # _item_type.code point_group # _item_related.related_name "_em_single_particle_entity.symmetry_type" _item_related.function_code replaces # save_ # save_em_admin _category.description " Administration-related data items" _category.id em_admin _category.mandatory_code no # _category_key.name "_em_admin.entry_id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail "Example 1" _category_examples.case ; _em_admin.entry_id D_100005 _em_admin.current_status REL _em_admin.last_update 2011-05-22 _em_admin.deposition_date 2008-12-01 _em_admin.map_release_date 2009-12-01 _em_admin.details . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_admin # save_ # save__em_admin.current_status _item_description.description " This data item indicates the current status of the EMDB entry." # _item.name "_em_admin.current_status" _item.category_id em_admin _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PROC "To be processed" WAIT "Processing started, waiting for author input to continue processing" AUTH "Processed, waiting for author review and approval" REUP "Upload of coordinates and/or structure factors and auxiliary files" REPL "Resubmission of coordinates and/or structure factors and auxiliary files" AUXU "Upload of auxiliary files" AUXS "Resubmission of auxiliary files" AUCO "Author corrections pending review" REFI "Re-refined entry" POLC "Processing, waiting for a policy decision" HPUB "On hold until publication" HOLD "On hold (1 year)" HOLD8W "On hold (8 weeks)" REL Released WDRN "Deposition has been withdrawn" OBS Obsoleted # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.current_status" # save_ # save__em_admin.deposition_date _item_description.description " date of the entry deposition" # _item.name "_em_admin.deposition_date" _item.category_id em_admin _item.mandatory_code yes # _item_type.code yyyy-mm-dd # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.deposition_date" # save_ # save__em_admin.deposition_site _item_description.description " entry deposition site" # _item.name "_em_admin.deposition_site" _item.category_id em_admin _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value PDBE RCSB PDBJ PDBC # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.deposition_site" # save_ # save__em_admin.details _item_description.description " EMDB administration details" # _item.name "_em_admin.details" _item.category_id em_admin _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.details" # save_ # save__em_admin.entry_id _item_description.description " This data item is a pointer to _entry.id." # _item.name "_em_admin.entry_id" _item.category_id em_admin _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_admin.entry_id" _item_linked.parent_name "_entry.id" # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.entry_id" # save_ # save__em_admin.last_update _item_description.description " date of last update to the file" # _item.name "_em_admin.last_update" _item.category_id em_admin _item.mandatory_code yes # _item_type.code yyyy-mm-dd # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.last_update" # save_ # save__em_admin.map_release_date _item_description.description " date of map release for this entry" # _item.name "_em_admin.map_release_date" _item.category_id em_admin _item.mandatory_code no # _item_type.code yyyy-mm-dd # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.map_release_date" # save_ # save__em_admin.map_hold_date _item_description.description " Date when the map is due to be released after a specific hold period." # _item.name "_em_admin.map_hold_date" _item.category_id em_admin _item.mandatory_code no # _item_type.code yyyy-mm-dd # save_ # save__em_admin.header_release_date _item_description.description " date of header information release for this entry" # _item.name "_em_admin.header_release_date" _item.category_id em_admin _item.mandatory_code no # _item_type.code yyyy-mm-dd # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.header_release_date" # save_ # save__em_admin.obsoleted_date _item_description.description " date that map entry was obsoleted" # _item.name "_em_admin.obsoleted_date" _item.category_id em_admin _item.mandatory_code no # _item_type.code yyyy-mm-dd # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.obsoleted_date" # save_ # save__em_admin.replace_existing_entry_flag _item_description.description ; Please indicate whether the current entry is intended to supersede a previously released entry. Please contact wwPDB annotation staff using the "Communication" page if you have any questions regarding how to answer this question. ; # _item.name "_em_admin.replace_existing_entry_flag" _item.category_id em_admin _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value YES NO # save_ # save__em_admin.title _item_description.description " Title for the EMDB entry." # _item.name "_em_admin.title" _item.category_id em_admin _item.mandatory_code yes # _item_type.code line # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.title" # save_ # save__em_admin.process_site _item_description.description ; The site where the file was deposited. ; # _item.name "_em_admin.process_site" _item.category_id em_admin _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case RCSB PDBE PDBJ PDBC # loop_ _item_enumeration.value RCSB PDBE PDBJ PDBC # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.process_site" # save_ # save__em_admin.composite_map _item_description.description " Indicates whether the authors have declared that this is a composite map deposition" # _item.name "_em_admin.composite_map" _item.category_id em_admin _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value YES NO # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_admin.composite_map" # save_ # save_em_author_list _category.description " Category to collect the authors of this entry" _category.id em_author_list _category.mandatory_code no # _category_key.name "_em_author_list.ordinal" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail " Example 1" _category_examples.case ; loop_ _em_author_list.ordinal _em_author_list.author 1 'Miller, A.' 2 'Smith, J.T.' ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_author_list # save_ # save__em_author_list.author _item_description.description " Author of the EMDB entry in PDB format: Taylor, T.J." # _item.name "_em_author_list.author" _item.category_id em_author_list _item.mandatory_code yes # _item_type.code author # _item_examples.case "Taylor, D.J." # save_ # save__em_author_list.identifier_ORCID _item_description.description " The Open Researcher and Contributor ID (ORCID)." # _item.name "_em_author_list.identifier_ORCID" _item.category_id em_author_list _item.mandatory_code no # _item_type.code orcid_id # _item_examples.case 0000-0002-6681-547X # save_ # save__em_author_list.ordinal _item_description.description " ID 1 corresponds to the main author of the entry" # _item.name "_em_author_list.ordinal" _item.category_id em_author_list _item.mandatory_code yes # _item_type.code positive_int # save_ # save_em_db_reference _category.description ; Category holds links to raw data sources for the entry, e.g., held by a remote server. ; _category.id em_db_reference _category.mandatory_code no # _category_key.name "_em_db_reference.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail "Example 1" _category_examples.case ; loop_ _em_db_reference.id _em_db_reference.access_code _em_db_reference.db_name 1 1ABC PDB ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_db_reference # save_ # save__em_db_reference.access_code _item_description.description " Unique identifier for a provided link." # _item.name "_em_db_reference.access_code" _item.category_id em_db_reference _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case 1ABC EMD-5002 # save_ # save__em_db_reference.db_name _item_description.description " The name of the database containing the related entry." # _item.name "_em_db_reference.db_name" _item.category_id em_db_reference _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value PDB EMDB # save_ # save__em_db_reference.details _item_description.description " A description of the related entry." # _item.name "_em_db_reference.details" _item.category_id em_db_reference _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "map derived from same data with D7 symmetry imposed" "model derived from X-ray crystal structure 1ABC" # save_ # save__em_db_reference.id _item_description.description " PRIMARY KEY" # _item.name "_em_db_reference.id" _item.category_id em_db_reference _item.mandatory_code yes # _item_type.code code # save_ # save__em_db_reference.relationship _item_description.description " Indicates relationship of this entry with other entries in PDB and EMDB." # _item.name "_em_db_reference.relationship" _item.category_id em_db_reference _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "IN FRAME" "Same position/orientation as this map" OTHER "Other relationship" # save_ # save_em_db_reference_auxiliary _category.description ; Category holds links to raw data sources for the entry, e.g., held by a remote server. ; _category.id em_db_reference_auxiliary _category.mandatory_code no # _category_key.name "_em_db_reference_auxiliary.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail "Example 1" _category_examples.case ; loop_ _em_db_reference_auxiliary.id _em_db_reference_auxiliary.link _em_db_reference_auxiliary.link_type 1 http://www.ebi.ac.uk/pdbe/emdb/singleParticledir/SPIDER_FRANK_data '2D EM Data' ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_db_reference_auxiliary # save_ # save__em_db_reference_auxiliary.id _item_description.description " PRIMARY KEY" # _item.name "_em_db_reference_auxiliary.id" _item.category_id em_db_reference_auxiliary _item.mandatory_code yes # _item_type.code code # save_ # save__em_db_reference_auxiliary.link _item_description.description " Hyperlink to the auxiliary data." # _item.name "_em_db_reference_auxiliary.link" _item.category_id em_db_reference_auxiliary _item.mandatory_code yes # _item_type.code code # save_ # save__em_db_reference_auxiliary.link_type _item_description.description " Type of auxiliary data stored at the indicated link." # _item.name "_em_db_reference_auxiliary.link_type" _item.category_id em_db_reference_auxiliary _item.mandatory_code yes # _item_type.code text # loop_ _item_enumeration.value "2D EM DATA" "CORRELATIVE LIGHT MICROSCOPY" # save_ # save_em_depui _category.description " Some internal items to power the deposition interface" _category.id em_depui _category.mandatory_code no # _category_key.name "_em_depui.entry_id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail ; Example 1 ; _category_examples.case ; _em_depui.depositor_hold_instructions HOLD _em_depui.entry_id 1ABC _em_depui.macromolecule_description YES _em_depui.obsolete_instructions . _em_depui.same_authors_as_pdb NO _em_depui.same_title_as_pdb NO ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_depui # save_ # save__em_depui.composite_map_deposition _item_description.description " Indicates whether the authors have declared that this is a composite map deposition" # _item.name "_em_depui.composite_map_deposition" _item.category_id em_depui _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "COMPOSITE MAP" NO # save_ # save__em_depui.depositor_hold_instructions _item_description.description ; Choose the manner in which you would like the map and associated files (half maps, additional maps, masks, FSC curves, structure factors, layer lines, and images) to be released. Release of these files can be delayed either until publication of the associated primary citation or until one year after completion of the deposition. It is the responsibility of the depositor to notify the EMDB when the primary citation has been published. Please note that map-associated experimental information and metadata (header data) are made available to the public when an entry is placed on hold. ; # _item.name "_em_depui.depositor_hold_instructions" _item.category_id em_depui _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value REL HOLD HOLD8W HPUB # save_ # save__em_depui.entry_id _item_description.description " PRIMARY KEY" # _item.name "_em_depui.entry_id" _item.category_id em_depui _item.mandatory_code yes # _item_type.code code # save_ # save__em_depui.macromolecule_description _item_description.description " Indicates whether the authors are providing a macromolecule level description of their sample" # _item.name "_em_depui.macromolecule_description" _item.category_id em_depui _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value YES NO # save_ # save__em_depui.obsolete_instructions _item_description.description ; Instruction for annotators on why a previous released entry should be obsoleted. Example of valid request: * Author wants to replace a map that has already been released, following discovery of a processing error Examples of invalid requests: * Someone other than the author wants to obsolete a map. * Legal conflict of interest Obsoletion is not required for the following actions: * to change released metadata info. * to update the map of an HPUB entry. * to change the hand of a released map. * to deposit an improved version of a released map. ; # _item.name "_em_depui.obsolete_instructions" _item.category_id em_depui _item.mandatory_code no # _item_type.code text # save_ # save__em_depui.same_authors_as_pdb _item_description.description ; Indicates whether the authors for the EMDB entry are the same as for the PDB entry in a joint map + model deposition ; # _item.name "_em_depui.same_authors_as_pdb" _item.category_id em_depui _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value YES NO # save_ # save__em_depui.same_title_as_pdb _item_description.description ; Indicates whether the title for the EMDB entry is the same as for the PDB entry in a joint map + model deposition ; # _item.name "_em_depui.same_title_as_pdb" _item.category_id em_depui _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value YES NO # save_ # save_em_obsolete _category.description " List of EMD entries made obsolete by this entry." _category.id em_obsolete _category.mandatory_code no # _category_key.name "_em_obsolete.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_obsolete # save_ # save__em_obsolete.date _item_description.description " Dated when the entry made obsolete the other entry" # _item.name "_em_obsolete.date" _item.category_id em_obsolete _item.mandatory_code yes # _item_type.code yyyy-mm-dd # save_ # save__em_obsolete.details _item_description.description " Description of the reason(s) for entry obsoletion" # _item.name "_em_obsolete.details" _item.category_id em_obsolete _item.mandatory_code no # _item_type.code text # save_ # save__em_obsolete.entry _item_description.description " Entry made obsolete" # _item.name "_em_obsolete.entry" _item.category_id em_obsolete _item.mandatory_code yes # _item_type.code emd_id # save_ # save__em_obsolete.id _item_description.description " PRIMARY KEY" # _item.name "_em_obsolete.id" _item.category_id em_obsolete _item.mandatory_code yes # _item_type.code code # save_ # save_em_supersede _category.description " List of newer entries that replace this entry." _category.id em_supersede _category.mandatory_code no # _category_key.name "_em_supersede.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_supersede # save_ # save__em_supersede.date _item_description.description " Dated when the entry made supersede the other entry" # _item.name "_em_supersede.date" _item.category_id em_supersede _item.mandatory_code yes # _item_type.code yyyy-mm-dd # save_ # save__em_supersede.details _item_description.description " Details" # _item.name "_em_supersede.details" _item.category_id em_supersede _item.mandatory_code no # _item_type.code text # save_ # save__em_supersede.entry _item_description.description " Newer entry that replaces this entry" # _item.name "_em_supersede.entry" _item.category_id em_supersede _item.mandatory_code yes # _item_type.code emd_id # save_ # save__em_supersede.id _item_description.description " PRIMARY KEY" # _item.name "_em_supersede.id" _item.category_id em_supersede _item.mandatory_code yes # _item_type.code code # save_ # save_em_entity_assembly_molwt _category.description ; Data items in this category record details about the molecular weight of an assembly component of the sample. ; _category.id em_entity_assembly_molwt _category.mandatory_code no # loop_ _category_key.name "_em_entity_assembly_molwt.entity_assembly_id" "_em_entity_assembly_molwt.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; loop_ _em_entity_assembly_molwt.entity_assembly_id _em_entity_assembly_molwt.id _em_entity_assembly_molwt.units _em_entity_assembly_molwt.value 1 1 MEGADALTONS 30.5 ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_entity_assembly_molwt # save_ # save__em_entity_assembly_molwt.entity_assembly_id _item_description.description " A reference to em_entity_assembly.id which uniquely identifies one sample or sample subcomponent of the imaged specimen." # _item.name "_em_entity_assembly_molwt.entity_assembly_id" _item.category_id em_entity_assembly_molwt _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_entity_assembly_molwt.entity_assembly_id" _item_linked.parent_name "_em_entity_assembly.id" # save_ # save__em_entity_assembly_molwt.experimental_flag _item_description.description " Identifies whether the given molecular weight was derived experimentally." # _item.name "_em_entity_assembly_molwt.experimental_flag" _item.category_id em_entity_assembly_molwt _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value YES NO # loop_ _item_related.related_name _item_related.function_code "_em_assembly.mol_wt_exp" replaces "_em_assembly.mol_wt_theo" replaces # save_ # save__em_entity_assembly_molwt.id _item_description.description " PRIMARY KEY" # _item.name "_em_entity_assembly_molwt.id" _item.category_id em_entity_assembly_molwt _item.mandatory_code yes # _item_type.code code # save_ # save__em_entity_assembly_molwt.units _item_description.description " Molecular weight units." # _item.name "_em_entity_assembly_molwt.units" _item.category_id em_entity_assembly_molwt _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value MEGADALTONS KILODALTONS/NANOMETER # loop_ _item_related.related_name _item_related.function_code "_em_assembly.mol_wt_exp" replaces "_em_assembly.mol_wt_theo" replaces # save_ # save__em_entity_assembly_molwt.value _item_description.description " The molecular weight of the sample or sample subcomponent" # _item.name "_em_entity_assembly_molwt.value" _item.category_id em_entity_assembly_molwt _item.mandatory_code no # _item_type.code float # _item_examples.case 0.53 # _item_range.minimum 0.0 _item_range.maximum . # loop_ _item_related.related_name _item_related.function_code "_em_assembly.mol_wt_exp" replaces "_em_assembly.mol_wt_theo" replaces # _pdbx_item_range.name "_em_entity_assembly_molwt.value" _pdbx_item_range.minimum 0.1 _pdbx_item_range.maximum 10 # save_ # save__em_entity_assembly_molwt.method _item_description.description " The method used to determine the molecular weight." # _item.name "_em_entity_assembly_molwt.method" _item.category_id em_entity_assembly_molwt _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_entity_assembly_molwt.method" # _item_related.related_name "_em_assembly.mol_wt_method" _item_related.function_code replaces # save_ # save_em_entity_assembly_naturalsource _category.description ; Data items in this category record taxonomic details about the natural source for EM assemblies and assembly components. ; _category.id em_entity_assembly_naturalsource _category.mandatory_code no # loop_ _category_key.name "_em_entity_assembly_naturalsource.id" "_em_entity_assembly_naturalsource.entity_assembly_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; loop_ _em_entity_assembly_naturalsource.id _em_entity_assembly_naturalsource.entity_assembly_id _em_entity_assembly_naturalsource.ncbi_tax_id _em_entity_assembly_naturalsource.organism _em_entity_assembly_naturalsource.strain _em_entity_assembly_naturalsource.tissue _em_entity_assembly_naturalsource.organelle _em_entity_assembly_naturalsource.cellular_location _em_entity_assembly_naturalsource.organ 1 8333 'Escherichia coli' K12 . . cytoplasm . . ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_entity_assembly_naturalsource # save_ # save__em_entity_assembly_naturalsource.cell _item_description.description " The cell type from which the component was obtained." # _item.name "_em_entity_assembly_naturalsource.cell" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case CHO HELA 3T3 # save_ # save__em_entity_assembly_naturalsource.cellular_location _item_description.description " The cellular location of the component." # _item.name "_em_entity_assembly_naturalsource.cellular_location" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case cytoplasm "endoplasmic reticulum" "plasma membrane" # save_ # save__em_entity_assembly_naturalsource.entity_assembly_id _item_description.description " Pointer to the assembly component defined in the EM ENTITY ASSEMBLY category." # _item.name "_em_entity_assembly_naturalsource.entity_assembly_id" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_entity_assembly_naturalsource.entity_assembly_id" _item_linked.parent_name "_em_entity_assembly.id" # save_ # save__em_entity_assembly_naturalsource.id _item_description.description " PRIMARY KEY" # _item.name "_em_entity_assembly_naturalsource.id" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code yes # _item_type.code code # save_ # save__em_entity_assembly_naturalsource.ncbi_tax_id _item_description.description " The NCBI taxonomy id for the natural organism source of the component." # _item.name "_em_entity_assembly_naturalsource.ncbi_tax_id" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code yes # _item_type.code positive_int # loop_ _item_examples.case 10804 9606 # save_ # save__em_entity_assembly_naturalsource.organism _item_description.description " The scientific name of the source organism for the component" # _item.name "_em_entity_assembly_naturalsource.organism" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "Homo sapiens" "Gallus gallus" # save_ # save__em_entity_assembly_naturalsource.organelle _item_description.description " The organelle from which the component was obtained." # _item.name "_em_entity_assembly_naturalsource.organelle" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Golgi Mitochondrion Cytoskeleton # save_ # save__em_entity_assembly_naturalsource.organ _item_description.description " The organ of the organism from which the component was obtained." # _item.name "_em_entity_assembly_naturalsource.organ" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code no # _item_type.code line # _item_examples.case heart # save_ # save__em_entity_assembly_naturalsource.strain _item_description.description ; The strain of the natural organism from which the component was obtained, if relevant. ; # _item.name "_em_entity_assembly_naturalsource.strain" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # save_ # save__em_entity_assembly_naturalsource.tissue _item_description.description " The tissue of the natural organism from which the component was obtained." # _item.name "_em_entity_assembly_naturalsource.tissue" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Cartilage Liver "Eye lens" # save_ # save__em_entity_assembly_naturalsource.details _item_description.description " Additional details describing this natural source." # _item.name "_em_entity_assembly_naturalsource.details" _item.category_id em_entity_assembly_naturalsource _item.mandatory_code no # _item_type.code text # save_ # save_em_entity_assembly_synthetic _category.description ; Data items in this category record taxonomic details about the synthetic source for EM assemblies and assembly components. ; _category.id em_entity_assembly_synthetic _category.mandatory_code no # loop_ _category_key.name "_em_entity_assembly_synthetic.id" "_em_entity_assembly_synthetic.entity_assembly_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; loop_ _em_entity_assembly_synthetic.id _em_entity_assembly_synthetic.entity_assembly_id _em_entity_assembly_synthetic.ncbi_tax_id _em_entity_assembly_synthetic.organism _em_entity_assembly_synthetic.strain _em_entity_assembly_synthetic.tissue _em_entity_assembly_synthetic.organelle _em_entity_assembly_synthetic.cellular_location _em_entity_assembly_synthetic.organ 1 1 8333 'Escherichia coli' K12 . . . . ; # save_ # save__em_entity_assembly_synthetic.cell _item_description.description " The cell type from which the component was obtained." # _item.name "_em_entity_assembly_synthetic.cell" _item.category_id em_entity_assembly_synthetic _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case CHO HELA 3T3 # save_ # save__em_entity_assembly_synthetic.cellular_location _item_description.description " The cellular location of the component." # _item.name "_em_entity_assembly_synthetic.cellular_location" _item.category_id em_entity_assembly_synthetic _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case cytoplasm "endoplasmic reticulum" "plasma membrane" # save_ # save__em_entity_assembly_synthetic.entity_assembly_id _item_description.description " Pointer to the assembly component defined in the EM ENTITY ASSEMBLY category." # _item.name "_em_entity_assembly_synthetic.entity_assembly_id" _item.category_id em_entity_assembly_synthetic _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_entity_assembly_synthetic.entity_assembly_id" _item_linked.parent_name "_em_entity_assembly.id" # save_ # save__em_entity_assembly_synthetic.id _item_description.description " PRIMARY KEY" # _item.name "_em_entity_assembly_synthetic.id" _item.category_id em_entity_assembly_synthetic _item.mandatory_code yes # _item_type.code code # save_ # save__em_entity_assembly_synthetic.ncbi_tax_id _item_description.description " The NCBI taxonomy id for the synthetic organism source of the component." # _item.name "_em_entity_assembly_synthetic.ncbi_tax_id" _item.category_id em_entity_assembly_synthetic _item.mandatory_code yes # _item_type.code positive_int # loop_ _item_examples.case 10804 9606 # save_ # save__em_entity_assembly_synthetic.organism _item_description.description " The scientific name of the source organism for the component" # _item.name "_em_entity_assembly_synthetic.organism" _item.category_id em_entity_assembly_synthetic _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "Homo sapiens" "Gallus gallus" # save_ # save__em_entity_assembly_synthetic.organelle _item_description.description " The organelle from which the component was obtained." # _item.name "_em_entity_assembly_synthetic.organelle" _item.category_id em_entity_assembly_synthetic _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Golgi Mitochondrion Cytoskeleton # save_ # save__em_entity_assembly_synthetic.organ _item_description.description " The organ of the organism from which the component was obtained." # _item.name "_em_entity_assembly_synthetic.organ" _item.category_id em_entity_assembly_synthetic _item.mandatory_code no # _item_type.code line # _item_examples.case heart # save_ # save__em_entity_assembly_synthetic.strain _item_description.description ; The strain of the synthetic organism from which the component was obtained, if relevant. ; # _item.name "_em_entity_assembly_synthetic.strain" _item.category_id em_entity_assembly_synthetic _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # save_ # save__em_entity_assembly_synthetic.tissue _item_description.description " The tissue of the synthetic organism from which the component was obtained." # _item.name "_em_entity_assembly_synthetic.tissue" _item.category_id em_entity_assembly_synthetic _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Cartilage Liver "Eye lens" # save_ # save_em_entity_assembly_recombinant _category.description ; Data items in this category record details about recombinant expression of the assembly or assembly component. ; _category.id em_entity_assembly_recombinant _category.mandatory_code no # loop_ _category_key.name "_em_entity_assembly_recombinant.id" "_em_entity_assembly_recombinant.entity_assembly_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; loop_ _em_entity_assembly_recombinant.id _em_entity_assembly_recombinant.entity_assembly_id _em_entity_assembly_recombinant.organism _em_entity_assembly_recombinant.plasmid 1 1 'Escherichia coli' pET17c ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_entity_assembly_recombinant # save_ # save__em_entity_assembly_recombinant.cell _item_description.description ; The cell of the host organism from which the expressed component was obtained, if relevant. ; # _item.name "_em_entity_assembly_recombinant.cell" _item.category_id em_entity_assembly_recombinant _item.mandatory_code no # _item_type.code line # _item_examples.case "Potato root" # save_ # save__em_entity_assembly_recombinant.entity_assembly_id _item_description.description " Pointer to the expressed component described in the EM ENTITY ASSEMBLY category." # _item.name "_em_entity_assembly_recombinant.entity_assembly_id" _item.category_id em_entity_assembly_recombinant _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_entity_assembly_recombinant.entity_assembly_id" _item_linked.parent_name "_em_entity_assembly.id" # save_ # save__em_entity_assembly_recombinant.id _item_description.description " PRIMARY KEY" # _item.name "_em_entity_assembly_recombinant.id" _item.category_id em_entity_assembly_recombinant _item.mandatory_code yes # _item_type.code code # save_ # save__em_entity_assembly_recombinant.ncbi_tax_id _item_description.description " The NCBI taxonomy id of the expression host used to produce the component." # _item.name "_em_entity_assembly_recombinant.ncbi_tax_id" _item.category_id em_entity_assembly_recombinant _item.mandatory_code yes # _item_type.code positive_int # save_ # save__em_entity_assembly_recombinant.organism _item_description.description " Expression system host organism used to produce the component." # _item.name "_em_entity_assembly_recombinant.organism" _item.category_id em_entity_assembly_recombinant _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "escherichia coli" "saccharomyces cerevisiae" # save_ # save__em_entity_assembly_recombinant.plasmid _item_description.description " The plasmid used to produce the component in the expression system." # _item.name "_em_entity_assembly_recombinant.plasmid" _item.category_id em_entity_assembly_recombinant _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case pBR322 pMB9 # save_ # save__em_entity_assembly_recombinant.strain _item_description.description ; The strain of the host organism from which the expresed component was obtained, if relevant. ; # _item.name "_em_entity_assembly_recombinant.strain" _item.category_id em_entity_assembly_recombinant _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case DH5a "BMH 71-18" # save_ # save_em_virus_natural_host _category.description " Data items in this category record details of a virus entity." _category.id em_virus_natural_host _category.mandatory_code no # loop_ _category_key.name "_em_virus_natural_host.entity_assembly_id" "_em_virus_natural_host.id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_virus_natural_host # save_ # save__em_virus_natural_host.entity_assembly_id _item_description.description " Pointer to _em_entity_assembly.id." # _item.name "_em_virus_natural_host.entity_assembly_id" _item.category_id em_virus_natural_host _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_virus_natural_host.entity_assembly_id" _item_linked.parent_name "_em_entity_assembly.id" # save_ # save__em_virus_natural_host.id _item_description.description " PRIMARY KEY" # _item.name "_em_virus_natural_host.id" _item.category_id em_virus_natural_host _item.mandatory_code yes # _item_type.code code # save_ # save__em_virus_natural_host.ncbi_tax_id _item_description.description " The NCBI taxonomy id for the natural host organism of the virus" # _item.name "_em_virus_natural_host.ncbi_tax_id" _item.category_id em_virus_natural_host _item.mandatory_code no # _item_type.code positive_int # loop_ _item_examples.case 9606 9031 # save_ # save__em_virus_natural_host.organism _item_description.description " The host organism from which the virus was isolated." # _item.name "_em_virus_natural_host.organism" _item.category_id em_virus_natural_host _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "Homo sapiens" "Gallus gallus" # _item_related.related_name "_em_virus_entity.virus_host_species" _item_related.function_code replaces # save_ # save__em_virus_natural_host.strain _item_description.description ; The strain of the host organism from which the virus was obtained, if relevant. ; # _item.name "_em_virus_natural_host.strain" _item.category_id em_virus_natural_host _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # _item_related.related_name "_em_virus_entity.virus_host_growth_cell" _item_related.function_code replaces # save_ # save_em_virus_synthetic _category.description " Data items in this category record details of a synthetic virus entity." _category.id em_virus_synthetic _category.mandatory_code no # loop_ _category_key.name "_em_virus_synthetic.entity_assembly_id" "_em_virus_synthetic.id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_virus_synthetic # save_ # save__em_virus_synthetic.entity_assembly_id _item_description.description " Pointer to _em_entity_assembly.id." # _item.name "_em_virus_synthetic.entity_assembly_id" _item.category_id em_virus_synthetic _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_virus_synthetic.entity_assembly_id" _item_linked.parent_name "_em_entity_assembly.id" # save_ # save__em_virus_synthetic.id _item_description.description " PRIMARY KEY" # _item.name "_em_virus_synthetic.id" _item.category_id em_virus_synthetic _item.mandatory_code yes # _item_type.code code # save_ # save__em_virus_synthetic.organism _item_description.description " The host organism from which the virus was isolated." # _item.name "_em_virus_synthetic.organism" _item.category_id em_virus_synthetic _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "Homo sapiens" "Gallus gallus" # save_ # save__em_virus_synthetic.ncbi_tax_id _item_description.description " The NCBI taxonomy ID of the host species from which the virus was isolated" # _item.name "_em_virus_synthetic.ncbi_tax_id" _item.category_id em_virus_synthetic _item.mandatory_code no # _item_type.code positive_int # loop_ _item_examples.case 10804 9606 # save_ # save__em_virus_synthetic.strain _item_description.description ; The strain of the host organism from which the virus was obtained, if relevant. ; # _item.name "_em_virus_synthetic.strain" _item.category_id em_virus_synthetic _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case DH5a "BMH 71-18" # save_ # save_em_virus_shell _category.description ; Data items in the EMD_VIRUS_SHELL category record details of the viral shell number, shell diameter, and icosahedral triangulation number. ; _category.id em_virus_shell _category.mandatory_code no # loop_ _category_key.name "_em_virus_shell.entity_assembly_id" "_em_virus_shell.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1 -- Bluetongue Virus" _category_examples.case ; loop_ _em_virus_shell.entity_assembly_id _em_virus_shell.id _em_virus_shell.name _em_virus_shell.diameter _em_virus_shell.triangulation 1 1 'VP7 layer' 348 13 1 2 'VP3 layer' 348 2 ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_virus_shell # save_ # save__em_virus_shell.diameter _item_description.description " The value of the diameter (in angstroms) for this virus shell." # _item.name "_em_virus_shell.diameter" _item.category_id em_virus_shell _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 524.0 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_virus_shell.entity_assembly_id _item_description.description ; The value of _em_virus_shell.entity_assembly_id is a pointer to _em_entity_assembly.id category. ; # _item.name "_em_virus_shell.entity_assembly_id" _item.category_id em_virus_shell _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_virus_shell.entity_assembly_id" _item_linked.parent_name "_em_entity_assembly.id" # save_ # save__em_virus_shell.id _item_description.description " PRIMARY KEY" # _item.name "_em_virus_shell.id" _item.category_id em_virus_shell _item.mandatory_code yes # _item_type.code code # save_ # save__em_virus_shell.name _item_description.description " The name for this virus shell." # _item.name "_em_virus_shell.name" _item.category_id em_virus_shell _item.mandatory_code no # _item_type.code line # save_ # save__em_virus_shell.triangulation _item_description.description ; The triangulation number, T, describes the organization of subunits within an icosahedron. T is defined as T= h^2 + h*k + k^2, where h and k are positive integers that define the position of the five-fold vertex on the original hexagonal net. ; # _item.name "_em_virus_shell.triangulation" _item.category_id em_virus_shell _item.mandatory_code no # _item_type.code positive_int # _item_examples.case 27 # save_ # save_em_specimen _category.description ; Data items in the EMD_SPECIMEN category record details about specimens prepared for imaging by electron microscopy. ; _category.id em_specimen _category.mandatory_code no # loop_ _category_key.name "_em_specimen.id" "_em_specimen.experiment_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1 -- based on PDB 2FL8" _category_examples.case ; _em_specimen.experiment_id 1 _em_specimen.id 1 _em_specimen.concentration ? _em_specimen.vitrification_applied YES _em_specimen.staining_applied NO _em_specimen.embedding_applied NO _em_specimen.shadowing_applied NO _em_specimen.details ? ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_specimen # save_ # save__em_specimen.concentration _item_description.description ; The concentration (in milligrams per milliliter, mg/ml) of the complex in the sample. ; # _item.name "_em_specimen.concentration" _item.category_id em_specimen _item.mandatory_code no # _item_type.code float # _item_units.code mg_per_ml # _item_examples.case 1.35 # _item_range.minimum 0.0 _item_range.maximum . # _item_related.related_name "_em_sample_preparation.sample_concentration" _item_related.function_code replaces # save_ # save__em_specimen.details _item_description.description " A description of any additional details of the specimen preparation." # _item.name "_em_specimen.details" _item.category_id em_specimen _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "This sample was monodisperse." "Au was deposited at a 30 degree angle to 15 nm thickness." "Colloidal gold particles were deposited by dipping into dilute solution." "The specimen was frozen at high pressure using the bal-tec hpm 010 instrument." "The embedded sample was sectioned at 100 K to 50 nm final thickness." # _item_related.related_name "_em_sample_preparation.details" _item_related.function_code replaces # save_ # save__em_specimen.embedding_applied _item_description.description " 'YES' indicates that the specimen has been embedded." # _item.name "_em_specimen.embedding_applied" _item.category_id em_specimen _item.mandatory_code yes # _item_type.code boolean # loop_ _item_enumeration.value YES NO # _item_related.related_name "_em_experiment.specimen_type" _item_related.function_code replaces # save_ # save__em_specimen.experiment_id _item_description.description " Pointer to _em_experiment.id." # _item.name "_em_specimen.experiment_id" _item.category_id em_specimen _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_specimen.experiment_id" _item_linked.parent_name "_em_experiment.id" # save_ # save__em_specimen.id _item_description.description " PRIMARY KEY" # _item.name "_em_specimen.id" _item.category_id em_specimen _item.mandatory_code yes # _item_type.code code # save_ # save__em_specimen.shadowing_applied _item_description.description " 'YES' indicates that the specimen has been shadowed." # _item.name "_em_specimen.shadowing_applied" _item.category_id em_specimen _item.mandatory_code yes # _item_type.code boolean # loop_ _item_enumeration.value YES NO # save_ # save__em_specimen.staining_applied _item_description.description " 'YES' indicates that the specimen has been stained." # _item.name "_em_specimen.staining_applied" _item.category_id em_specimen _item.mandatory_code yes # _item_type.code boolean # loop_ _item_enumeration.value YES NO # _item_related.related_name "_em_experiment.specimen_type" _item_related.function_code replaces # save_ # save__em_specimen.vitrification_applied _item_description.description " 'YES' indicates that the specimen was vitrified by cryopreservation." # _item.name "_em_specimen.vitrification_applied" _item.category_id em_specimen _item.mandatory_code yes # _item_type.code boolean # loop_ _item_enumeration.value YES NO # _item_related.related_name "_em_experiment.specimen_type" _item_related.function_code replaces # save_ # save_em_embedding _category.description " Sugar embedding category" _category.id em_embedding _category.mandatory_code no # _category_key.name "_em_embedding.id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_embedding # save_ # save__em_embedding.details _item_description.description " Staining procedure used in the specimen preparation." # _item.name "_em_embedding.details" _item.category_id em_embedding _item.mandatory_code no # _item_type.code text # _item_examples.case ; The crystal suspension was injected into the lens of a drop of buffer containing 1 % tannin sitting on a carbon film supported by a molybdenum grid. An equal volume of 1% glucose was then added and the solution thoroughly but gently mixed. The grid was then blotted, air dried, and frozen in LN2. ; # save_ # save__em_embedding.id _item_description.description " PRIMARY KEY" # _item.name "_em_embedding.id" _item.category_id em_embedding _item.mandatory_code yes # _item_type.code code # save_ # save__em_embedding.material _item_description.description " The embedding material." # _item.name "_em_embedding.material" _item.category_id em_embedding _item.mandatory_code yes # _item_type.code line # _item_examples.case "tannin and glucose" # save_ # save__em_embedding.specimen_id _item_description.description " Foreign key relationship to the EM SPECIMEN category" # _item.name "_em_embedding.specimen_id" _item.category_id em_embedding _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_embedding.specimen_id" _item_linked.parent_name "_em_specimen.id" # save_ # save_em_fiducial_markers _category.description " Description of fiducial markers." _category.id em_fiducial_markers _category.mandatory_code no # _category_key.name "_em_fiducial_markers.id" # loop_ _category_group.id inclusive_group emdb_extension_group # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_fiducial_markers # save_ # save__em_fiducial_markers.diameter _item_description.description " Diameter of the fiducial markers" # _item.name "_em_fiducial_markers.diameter" _item.category_id em_fiducial_markers _item.mandatory_code yes # _item_units.code nanometres # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.1 0.1 0.1 100 100 100 # _item_examples.case 14 # save_ # save__em_fiducial_markers.em_tomography_specimen_id _item_description.description " Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category" # _item.name "_em_fiducial_markers.em_tomography_specimen_id" _item.category_id em_fiducial_markers _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_fiducial_markers.em_tomography_specimen_id" _item_linked.parent_name "_em_tomography_specimen.id" # save_ # save__em_fiducial_markers.id _item_description.description " PRIMARY KEY" # _item.name "_em_fiducial_markers.id" _item.category_id em_fiducial_markers _item.mandatory_code yes # _item_type.code code # save_ # save__em_fiducial_markers.manufacturer _item_description.description " Manufacturer source for the fiducial markers" # _item.name "_em_fiducial_markers.manufacturer" _item.category_id em_fiducial_markers _item.mandatory_code yes # _item_type.code line # _item_examples.case nanoprobes # save_ # save_em_focused_ion_beam _category.description " Description of sectioning by focused_ion_beam" _category.id em_focused_ion_beam _category.mandatory_code no # _category_key.name "_em_focused_ion_beam.id" # loop_ _category_group.id inclusive_group emdb_extension_group # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_focused_ion_beam # save_ # save__em_focused_ion_beam.current _item_description.description " Current of the ion beam, in nanoamperes (nA)" # _item.name "_em_focused_ion_beam.current" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.001 0.001 0.001 20 20 20 # save_ # save__em_focused_ion_beam.details _item_description.description " Additional details about FIB milling" # _item.name "_em_focused_ion_beam.details" _item.category_id em_focused_ion_beam _item.mandatory_code no # _item_type.code text # save_ # save__em_focused_ion_beam.dose_rate _item_description.description " ions per sq centimetre per second" # _item.name "_em_focused_ion_beam.dose_rate" _item.category_id em_focused_ion_beam _item.mandatory_code no # _item_units.code ions_per_cm_squared_per_sec # _item_type.code int # _item_range.maximum . _item_range.minimum 0 # save_ # save__em_focused_ion_beam.duration _item_description.description " Milling time in seconds" # _item.name "_em_focused_ion_beam.duration" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_units.code seconds # _item_type.code float # _item_range.maximum . _item_range.minimum 0.0 # save_ # save__em_focused_ion_beam.em_tomography_specimen_id _item_description.description " Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category" # _item.name "_em_focused_ion_beam.em_tomography_specimen_id" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_focused_ion_beam.em_tomography_specimen_id" _item_linked.parent_name "_em_tomography_specimen.id" # save_ # save__em_focused_ion_beam.final_thickness _item_description.description " Final sample thickness" # _item.name "_em_focused_ion_beam.final_thickness" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_units.code nanometers # _item_type.code positive_int # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_focused_ion_beam.final_thickness" 10 10 "_em_focused_ion_beam.final_thickness" 10 300 "_em_focused_ion_beam.final_thickness" 300 300 # save_ # save__em_focused_ion_beam.id _item_description.description " PRIMARY KEY" # _item.name "_em_focused_ion_beam.id" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_type.code code # save_ # save__em_focused_ion_beam.initial_thickness _item_description.description " Initial sample thickness" # _item.name "_em_focused_ion_beam.initial_thickness" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_units.code nanometers # _item_type.code int # loop_ _item_range.maximum _item_range.minimum 100000 100000 100000 10 10 10 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_focused_ion_beam.initial_thickness" 10 10 "_em_focused_ion_beam.initial_thickness" 10 1000 "_em_focused_ion_beam.initial_thickness" 1000 1000 # save_ # save__em_focused_ion_beam.instrument _item_description.description " The instrument used for focused ion beam sectioning" # _item.name "_em_focused_ion_beam.instrument" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_type.code line # _item_examples.case "FEI Quanta FIB" # save_ # save__em_focused_ion_beam.ion _item_description.description " The ion source used to ablate the specimen" # _item.name "_em_focused_ion_beam.ion" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "gallium ion" "gold ion" "iridium ion" # save_ # save__em_focused_ion_beam.temperature _item_description.description " Temperature of the sample during milling, in kelvins" # _item.name "_em_focused_ion_beam.temperature" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_units.code kelvins # _item_type.code positive_int # _item_examples.case 100 # save_ # save__em_focused_ion_beam.voltage _item_description.description " Voltage applied to the ion source, in kilovolts" # _item.name "_em_focused_ion_beam.voltage" _item.category_id em_focused_ion_beam _item.mandatory_code yes # _item_units.code kilovolts # _item_type.code positive_int # _item_examples.case 30 # save_ # save_em_grid_pretreatment _category.description " Data items describing glow discharge pretreatment for an EM grid" _category.id em_grid_pretreatment _category.mandatory_code no # _category_key.name "_em_grid_pretreatment.id" # loop_ _category_group.id inclusive_group emdb_extension_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_grid_pretreatment.id 1 _em_grid_pretreatment.sample_support_id 1 _em_grid_pretreatment.type 'GLOW DISCHARGE' _em_grid_pretreatment.time 12 ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_grid_pretreatment # save_ # save__em_grid_pretreatment.atmosphere _item_description.description " The atmosphere used for glow discharge of the em grid." # _item.name "_em_grid_pretreatment.atmosphere" _item.category_id em_grid_pretreatment _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case AIR AMYLAMINE # save_ # save__em_grid_pretreatment.id _item_description.description " PRIMARY KEY" # _item.name "_em_grid_pretreatment.id" _item.category_id em_grid_pretreatment _item.mandatory_code yes # _item_type.code code # save_ # save__em_grid_pretreatment.pressure _item_description.description "Pressure of the glow discharge chamber, in pascals" # _item.name "_em_grid_pretreatment.pressure" _item.category_id em_grid_pretreatment _item.mandatory_code no # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # save_ # save__em_grid_pretreatment.sample_support_id _item_description.description " Pointer to EM SAMPLE SUPPORT" # _item.name "_em_grid_pretreatment.sample_support_id" _item.category_id em_grid_pretreatment _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_grid_pretreatment.sample_support_id" _item_linked.parent_name "_em_sample_support.id" # save_ # save__em_grid_pretreatment.time _item_description.description "Time period for glow discharge of the em grid, in seconds" # _item.name "_em_grid_pretreatment.time" _item.category_id em_grid_pretreatment _item.mandatory_code no # _item_type.code positive_int # _item_units.code seconds # _item_examples.case 60 # save_ # save__em_grid_pretreatment.type _item_description.description "Type of grid pretreatment" # _item.name "_em_grid_pretreatment.type" _item.category_id em_grid_pretreatment _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "GLOW DISCHARGE" "PLASMA CLEANING" # save_ # save_em_ultramicrotomy _category.description " Description of sectioning by ultramicrotomy" _category.id em_ultramicrotomy _category.mandatory_code no # _category_key.name "_em_ultramicrotomy.id" # loop_ _category_group.id inclusive_group emdb_extension_group # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_ultramicrotomy # save_ # save__em_ultramicrotomy.details _item_description.description " Additional details about the ultramicrotomy sample preparation" # _item.name "_em_ultramicrotomy.details" _item.category_id em_ultramicrotomy _item.mandatory_code no # _item_type.code text # save_ # save__em_ultramicrotomy.em_tomography_specimen_id _item_description.description " Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category" # _item.name "_em_ultramicrotomy.em_tomography_specimen_id" _item.category_id em_ultramicrotomy _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_ultramicrotomy.em_tomography_specimen_id" _item_linked.parent_name "_em_tomography_specimen.id" # save_ # save__em_ultramicrotomy.final_thickness _item_description.description " Final thickness of the sectioned sample, in nanometers" # _item.name "_em_ultramicrotomy.final_thickness" _item.category_id em_ultramicrotomy _item.mandatory_code yes # _item_units.code nanometers # _item_type.code positive_int # _item_examples.case 60 # save_ # save__em_ultramicrotomy.id _item_description.description " PRIMARY KEY" # _item.name "_em_ultramicrotomy.id" _item.category_id em_ultramicrotomy _item.mandatory_code yes # _item_type.code code # save_ # save__em_ultramicrotomy.instrument _item_description.description " Ultramicrotome instrument used for sectioning" # _item.name "_em_ultramicrotomy.instrument" _item.category_id em_ultramicrotomy _item.mandatory_code yes # _item_type.code line # _item_examples.case "Leica EM UC7" # save_ # save__em_ultramicrotomy.temperature _item_description.description " Temperature of the sample during microtome sectioning, in kelvins" # _item.name "_em_ultramicrotomy.temperature" _item.category_id em_ultramicrotomy _item.mandatory_code yes # _item_units.code kelvins # _item_type.code positive_int # _item_examples.case 100 # save_ # save_em_high_pressure_freezing _category.description " Description of high pressure freezing" _category.id em_high_pressure_freezing _category.mandatory_code no # _category_key.name "_em_high_pressure_freezing.id" # loop_ _category_group.id inclusive_group emdb_extension_group # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_high_pressure_freezing # save_ # save__em_high_pressure_freezing.details _item_description.description " Additional details about high pressure freezing." # _item.name "_em_high_pressure_freezing.details" _item.category_id em_high_pressure_freezing _item.mandatory_code no # _item_type.code text # _item_examples.case ; High pressure freezing chamber was 250 um thick, 3.0 mm diameter, with central cavities 1.5 mm x 0.5 mm x 200 um deep. The chamber was pre-coated with 0.5% lecithin in chloroform. ; # save_ # save__em_high_pressure_freezing.em_tomography_specimen_id _item_description.description " Foreign key relationship to the EM TOMOGRAPHY SPECIMEN category" # _item.name "_em_high_pressure_freezing.em_tomography_specimen_id" _item.category_id em_high_pressure_freezing _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_high_pressure_freezing.em_tomography_specimen_id" _item_linked.parent_name "_em_tomography_specimen.id" # save_ # save__em_high_pressure_freezing.id _item_description.description " PRIMARY KEY" # _item.name "_em_high_pressure_freezing.id" _item.category_id em_high_pressure_freezing _item.mandatory_code yes # _item_type.code code # save_ # save__em_high_pressure_freezing.instrument _item_description.description " The instrument used for high pressure freezing." # _item.name "_em_high_pressure_freezing.instrument" _item.category_id em_high_pressure_freezing _item.mandatory_code yes # _item_type.code line # _item_examples.case "Leica EM HP100" # save_ # save_em_shadowing _category.description "Data items related to shadowing of an EM specimen" _category.id em_shadowing _category.mandatory_code no # loop_ _category_key.name "_em_shadowing.id" "_em_shadowing.specimen_id" # loop_ _category_group.id inclusive_group emdb_extension_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_shadowing.id 1 _em_shadowing.specimen_id 1 _em_shadowing.angle 45 _em_shadowing.thickness 3 _em_shadowing.material Platinum _em_shadowing.details 'shadowing was used to create a platinum replica' ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_shadowing # save_ # save__em_shadowing.angle _item_description.description "The shadowing angle (degrees)" # _item.name "_em_shadowing.angle" _item.category_id em_shadowing _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _item_examples.case 20 # _item_range.minimum 0.0 _item_range.maximum 90.0 # save_ # save__em_shadowing.details _item_description.description "Additional details about specimen shadowing" # _item.name "_em_shadowing.details" _item.category_id em_shadowing _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "rotary shadowing" "directional shadowing" "shadowing was used to create a carbon replica" # save_ # save__em_shadowing.id _item_description.description " PRIMARY KEY" # _item.name "_em_shadowing.id" _item.category_id em_shadowing _item.mandatory_code yes # _item_type.code code # save_ # save__em_shadowing.material _item_description.description " The chemical, compound or material used for shadowing" # _item.name "_em_shadowing.material" _item.category_id em_shadowing _item.mandatory_code yes # _item_type.code line # _item_examples.case Platinum # save_ # save__em_shadowing.specimen_id _item_description.description " Foreign key relationship to the EM SPECIMEN category" # _item.name "_em_shadowing.specimen_id" _item.category_id em_shadowing _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_shadowing.specimen_id" _item_linked.parent_name "_em_specimen.id" # save_ # save__em_shadowing.thickness _item_description.description "Thickness of the deposited shadow coat, in angstroms." # _item.name "_em_shadowing.thickness" _item.category_id em_shadowing _item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save_em_tomography_specimen _category.description " Description specimen preparation for imaging using tomography." _category.id em_tomography_specimen _category.mandatory_code no # _category_key.name "_em_tomography_specimen.id" # loop_ _category_group.id inclusive_group emdb_extension_group # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_tomography_specimen # save_ # save__em_tomography_specimen.cryo_protectant _item_description.description " The type of cryo-protectant used during specimen preparation." # _item.name "_em_tomography_specimen.cryo_protectant" _item.category_id em_tomography_specimen _item.mandatory_code no # _pdbx_item.name "_em_tomography_specimen.cryo_protectant" _pdbx_item.mandatory_code no # _item_type.code line # _item_examples.case "2% glycerol" # save_ # save__em_tomography_specimen.details _item_description.description " Any additional details about specimen preparation." # _item.name "_em_tomography_specimen.details" _item.category_id em_tomography_specimen _item.mandatory_code no # _item_type.code text # _item_examples.case ; Axonemes were mixed with 15-nm colloidal gold suspension conjugated with BSA. Suspended axonemes plus colloidal gold were loaded onto grids and plunge-frozen in liquid ethane with a Leica EM GP automated plunge-freezing device. ; # save_ # save__em_tomography_specimen.fiducial_markers _item_description.description " 'YES' indicates that fiducial markers were used in the specimen preparation" # _item.name "_em_tomography_specimen.fiducial_markers" _item.category_id em_tomography_specimen _item.mandatory_code no # _pdbx_item.name "_em_tomography_specimen.fiducial_markers" _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value YES NO # save_ # save__em_tomography_specimen.high_pressure_freezing _item_description.description " 'YES' indicates that high pressure freezing was used in the specimen preparation" # _item.name "_em_tomography_specimen.high_pressure_freezing" _item.category_id em_tomography_specimen _item.mandatory_code no # _pdbx_item.name "_em_tomography_specimen.high_pressure_freezing" _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value YES NO # save_ # save__em_tomography_specimen.id _item_description.description " PRIMARY KEY" # _item.name "_em_tomography_specimen.id" _item.category_id em_tomography_specimen _item.mandatory_code yes # _item_type.code code # save_ # save__em_tomography_specimen.sectioning _item_description.description " The type of sectioning performed during specimen preparation." # _item.name "_em_tomography_specimen.sectioning" _item.category_id em_tomography_specimen _item.mandatory_code no # _pdbx_item.name "_em_tomography_specimen.sectioning" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "NO SECTIONING" ULTRAMICROTOMY "FOCUSED ION BEAM" # save_ # save__em_tomography_specimen.specimen_id _item_description.description " Foreign key relationship to the EM SPECIMEN category" # _item.name "_em_tomography_specimen.specimen_id" _item.category_id em_tomography_specimen _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_tomography_specimen.specimen_id" _item_linked.parent_name "_em_specimen.id" # save_ # save_em_crystal_formation _category.description " Description of growth of a 2D, 3D, or helical crystal array." _category.id em_crystal_formation _category.mandatory_code no # _category_key.name "_em_crystal_formation.id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_crystal_formation # save_ # save__em_crystal_formation.atmosphere _item_description.description " The type of atmosphere in which crystals were grown" # _item.name "_em_crystal_formation.atmosphere" _item.category_id em_crystal_formation _item.mandatory_code no # _item_type.code text # _item_examples.case " Crystallization was performed in an environmental chamber with constant nitrogen gas flow." # save_ # save__em_crystal_formation.details _item_description.description " Description of growth of a 2D, 3D, or helical crystal array." # _item.name "_em_crystal_formation.details" _item.category_id em_crystal_formation _item.mandatory_code no # _item_type.code text # _item_examples.case ; Lysozyme (200 mg/ml) was mixed 1 to 1 with precipitant solution (3.5M sodium chloride, 15% PEG5000, 50 mM sodium acetate pH 4.5). Microcrystals were grown by the hanging drop method. ; # save_ # save__em_crystal_formation.id _item_description.description " PRIMARY KEY" # _item.name "_em_crystal_formation.id" _item.category_id em_crystal_formation _item.mandatory_code yes # _item_type.code code # save_ # save__em_crystal_formation.instrument _item_description.description " Instrument used to prepare the crystalline array" # _item.name "_em_crystal_formation.instrument" _item.category_id em_crystal_formation _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "Langmuir trough" "Gryphon LCP" # save_ # save__em_crystal_formation.lipid_mixture _item_description.description " Description of the lipid mixture used for crystallization" # _item.name "_em_crystal_formation.lipid_mixture" _item.category_id em_crystal_formation _item.mandatory_code no # _item_type.code text # _item_examples.case "monoolein and monopalmitolein were mixed 1:1" # save_ # save__em_crystal_formation.lipid_protein_ratio _item_description.description " The molar ratio of lipid to protein in the crystallized sample" # _item.name "_em_crystal_formation.lipid_protein_ratio" _item.category_id em_crystal_formation _item.mandatory_code no # _item_type.code float # _item_examples.case 5.0 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_crystal_formation.specimen_id _item_description.description " Foreign key relationship to the em_specimen category" # _item.name "_em_crystal_formation.specimen_id" _item.category_id em_crystal_formation _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_crystal_formation.specimen_id" _item_linked.parent_name "_em_specimen.id" # save_ # save__em_crystal_formation.temperature _item_description.description ; The value of the temperature in kelvin used for growing the crystals. ; # _item.name "_em_crystal_formation.temperature" _item.category_id em_crystal_formation _item.mandatory_code no # _item_units.code kelvins # _item_type.code positive_int # _item_examples.case 298 # save_ # save__em_crystal_formation.time _item_description.description " Time period for array crystallization, in time unit indicated (min, hr, day, month, year)" # _item.name "_em_crystal_formation.time" _item.category_id em_crystal_formation _item.mandatory_code no # _item_type.code positive_int # _item_examples.case 50 # save_ # save__em_crystal_formation.time_unit _item_description.description " Time unit for array crystallization" # _item.name "_em_crystal_formation.time_unit" _item.category_id em_crystal_formation _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value MINUTE HOUR DAY MONTH YEAR # save_ # save_em_staining _category.description " Staining category" _category.id em_staining _category.mandatory_code no # _category_key.name "_em_staining.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_staining.id 1 _em_staining.specimen_id 1 _em_staining.material 'Uranyl Acetate' _em_staining.type NEGATIVE ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_staining # save_ # save__em_staining.details _item_description.description " Staining procedure used in the specimen preparation." # _item.name "_em_staining.details" _item.category_id em_staining _item.mandatory_code no # _item_type.code text # _item_examples.case ; Negatively stained EM specimens were prepared using a carbon-sandwich technique and uranyl-formate stain. ; # save_ # save__em_staining.id _item_description.description " PRIMARY KEY" # _item.name "_em_staining.id" _item.category_id em_staining _item.mandatory_code yes # _item_type.code code # save_ # save__em_staining.material _item_description.description " The staining material." # _item.name "_em_staining.material" _item.category_id em_staining _item.mandatory_code yes # _item_type.code line # _item_examples.case "Uranyl Acetate" # save_ # save__em_staining.specimen_id _item_description.description " Foreign key relationship to the EM SPECIMEN category" # _item.name "_em_staining.specimen_id" _item.category_id em_staining _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_staining.specimen_id" _item_linked.parent_name "_em_specimen.id" # save_ # save__em_staining.type _item_description.description "type of staining" # _item.name "_em_staining.type" _item.category_id em_staining _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value NEGATIVE POSITIVE NONE # save_ # save_em_support_film _category.description "Data items to describe films supporting the specimen" _category.id em_support_film _category.mandatory_code no # _category_key.name "_em_support_film.id" # loop_ _category_group.id inclusive_group emdb_extension_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_support_film.id 1 _em_support_film.material CARBON ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_support_film # save_ # save__em_support_film.id _item_description.description " PRIMARY KEY" # _item.name "_em_support_film.id" _item.category_id em_support_film _item.mandatory_code yes # _item_type.code code # save_ # save__em_support_film.material _item_description.description " The support material covering the em grid." # _item.name "_em_support_film.material" _item.category_id em_support_film _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value CARBON FORMVAR "CELLULOSE ACETATE" PARLODION GOLD GRAPHENE "GRAPHENE OXIDE" # save_ # save__em_support_film.sample_support_id _item_description.description " Pointer to EM SAMPLE SUPPORT" # _item.name "_em_support_film.sample_support_id" _item.category_id em_support_film _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_support_film.sample_support_id" _item_linked.parent_name "_em_sample_support.id" # save_ # save__em_support_film.thickness _item_description.description "Thickness of the support film, in angstroms" # _item.name "_em_support_film.thickness" _item.category_id em_support_film _item.mandatory_code no # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _pdbx_item_range.name "_em_support_film.thickness" _pdbx_item_range.minimum 1000 _pdbx_item_range.maximum 20000 # save_ # save__em_support_film.topology _item_description.description " The topology of the material from which the grid is made." # _item.name "_em_support_film.topology" _item.category_id em_support_film _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value CONTINUOUS LACEY HOLEY "HOLEY ARRAY" # save_ # save_em_buffer_component _category.description " Buffer category" _category.id em_buffer_component _category.mandatory_code no # loop_ _category_key.name "_em_buffer_component.id" "_em_buffer_component.buffer_id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_buffer_component # save_ # save__em_buffer_component.buffer_id _item_description.description " Foreign key to the entry category." # _item.name "_em_buffer_component.buffer_id" _item.category_id em_buffer_component _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_buffer_component.buffer_id" _item_linked.parent_name "_em_buffer.id" # save_ # save__em_buffer_component.concentration _item_description.description " The concentration of the sample (arbitrary units)." # _item.name "_em_buffer_component.concentration" _item.category_id em_buffer_component _item.mandatory_code no # _item_type.code float # _item_examples.case 1.35 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_buffer_component.concentration_units _item_description.description " Units for the sample concentration value." # _item.name "_em_buffer_component.concentration_units" _item.category_id em_buffer_component _item.mandatory_code no # _item_type.code line # _item_examples.case mg/mL # save_ # save__em_buffer_component.formula _item_description.description "formula for buffer component" # _item.name "_em_buffer_component.formula" _item.category_id em_buffer_component _item.mandatory_code no # _item_type.code code # _item_examples.case NaCl # save_ # save__em_buffer_component.id _item_description.description " PRIMARY KEY" # _item.name "_em_buffer_component.id" _item.category_id em_buffer_component _item.mandatory_code yes # _item_type.code code # save_ # save__em_buffer_component.name _item_description.description "name of the buffer component" # _item.name "_em_buffer_component.name" _item.category_id em_buffer_component _item.mandatory_code no # _item_type.code line # _item_examples.case "sodium chloride" # save_ # save_em_diffraction _category.description " Microscopy parameters relevant only for crystallography" _category.id em_diffraction _category.mandatory_code no # _category_key.name "_em_diffraction.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; loop_ _em_diffraction.id _em_diffraction.imaging_id _em_diffraction.camera_length 1 1 800 2 2 750 ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_diffraction # save_ # save__em_diffraction.camera_length _item_description.description ; The camera length (in millimeters). The camera length is the product of the objective focal length and the combined magnification of the intermediate and projector lenses when the microscope is operated in the diffraction mode. ; # _item.name "_em_diffraction.camera_length" _item.category_id em_diffraction _item.mandatory_code yes # _item_type.code float # _item_units.code millimetres # _item_examples.case 800 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_diffraction.id _item_description.description " PRIMARY KEY" # _item.name "_em_diffraction.id" _item.category_id em_diffraction _item.mandatory_code yes # _item_type.code code # save_ # save__em_diffraction.imaging_id _item_description.description " Foreign key to the EM_IMAGING category" # _item.name "_em_diffraction.imaging_id" _item.category_id em_diffraction _item.mandatory_code yes # _item_type.code code # save_ # save__em_diffraction.tilt_angle_list _item_description.description " Comma-separated list of tilt angles (in degrees) used in the electron diffraction experiment." # _item.name "_em_diffraction.tilt_angle_list" _item.category_id em_diffraction _item.mandatory_code no # _item_type.code line # _item_examples.case 20,40,50,55 # save_ # save_em_diffraction_shell _category.description ; Statistical parameters for electron diffraction measurements within a resolution shell ; _category.id em_diffraction_shell _category.mandatory_code no # _category_key.name "_em_diffraction_shell.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; loop_ _em_diffraction_shell.id _em_diffraction_shell.high_resolution _em_diffraction_shell.low_resolution _em_diffraction_shell.multiplicity _em_diffraction_shell.fourier_space_coverage _em_diffraction_shell.num_structure_factors _em_diffraction_shell.phase_residual 1 7.5 45 2.3 93.0 327 13.5 ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_diffraction_shell # save_ # save__em_diffraction_shell.em_diffraction_stats_id _item_description.description " Pointer to EM CRYSTALLOGRAPHY STATS" # _item.name "_em_diffraction_shell.em_diffraction_stats_id" _item.category_id em_diffraction_shell _item.mandatory_code no # _item_type.code code # save_ # save__em_diffraction_shell.fourier_space_coverage _item_description.description " Completeness of the structure factor data within this resolution shell, in percent" # _item.name "_em_diffraction_shell.fourier_space_coverage" _item.category_id em_diffraction_shell _item.mandatory_code yes # _item_type.code float # _item_examples.case 93.2 # loop_ _item_range.minimum _item_range.maximum 0.0 100.0 100.0 100.0 # save_ # save__em_diffraction_shell.high_resolution _item_description.description " High resolution limit for this shell (angstroms)" # _item.name "_em_diffraction_shell.high_resolution" _item.category_id em_diffraction_shell _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_examples.case 3.0 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_diffraction_shell.id _item_description.description " PRIMARY KEY" # _item.name "_em_diffraction_shell.id" _item.category_id em_diffraction_shell _item.mandatory_code yes # _item_type.code code # save_ # save__em_diffraction_shell.low_resolution _item_description.description " Low resolution limit for this shell (angstroms)" # _item.name "_em_diffraction_shell.low_resolution" _item.category_id em_diffraction_shell _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_examples.case 5.5 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_diffraction_shell.multiplicity _item_description.description " Multiplicity (average number of measurements) for the structure factors in this resolution shell" # _item.name "_em_diffraction_shell.multiplicity" _item.category_id em_diffraction_shell _item.mandatory_code yes # _item_type.code float # _item_examples.case 2.5 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_diffraction_shell.num_structure_factors _item_description.description " Number of measured structure factors in this resolution shell" # _item.name "_em_diffraction_shell.num_structure_factors" _item.category_id em_diffraction_shell _item.mandatory_code yes # _item_type.code positive_int # _item_examples.case 244 # save_ # save__em_diffraction_shell.phase_residual _item_description.description " Phase residual for this resolution shell, in degrees" # _item.name "_em_diffraction_shell.phase_residual" _item.category_id em_diffraction_shell _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _item_examples.case 13.5 # _item_range.minimum 0.0 _item_range.maximum 180.0 # save_ # save_em_diffraction_stats _category.description " Statistical parameters for electron diffraction measurements" _category.id em_diffraction_stats _category.mandatory_code no # _category_key.name "_em_diffraction_stats.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_diffraction_stats.id 1 _em_diffraction_stats.fourier_space_coverage 92 _em_diffraction_stats.high_resolution 7.2 _em_diffraction_stats.num_intensities_measured 1524 _em_diffraction_stats.num_structure_factors 325 _em_diffraction_stats.overall_phase_error 18.6 _em_diffraction_stats.overall_phase_residual 9.5 _em_diffraction_stats.phase_error_rejection_criteria None _em_diffraction_stats.r_merge 19.5 _em_diffraction_stats.r_sym 23.2 ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_diffraction_stats # save_ # save__em_diffraction_stats.details _item_description.description " Any addition details about the structure factor measurements" # _item.name "_em_diffraction_stats.details" _item.category_id em_diffraction_stats _item.mandatory_code no # _item_type.code text # _item_examples.case " Phases were obtained from micrograph images of the 2D crystals" # save_ # save__em_diffraction_stats.fourier_space_coverage _item_description.description ; Completeness of the structure factor data within the defined space group at the reported resolution (percent). ; # _item.name "_em_diffraction_stats.fourier_space_coverage" _item.category_id em_diffraction_stats _item.mandatory_code yes # _item_type.code float # _item_examples.case 89.3 # loop_ _item_range.minimum _item_range.maximum 0.0 100.0 100.0 100.0 # save_ # save__em_diffraction_stats.high_resolution _item_description.description " High resolution limit of the structure factor data, in angstroms" # _item.name "_em_diffraction_stats.high_resolution" _item.category_id em_diffraction_stats _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_examples.case 7.5 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_diffraction_stats.id _item_description.description " PRIMARY KEY" # _item.name "_em_diffraction_stats.id" _item.category_id em_diffraction_stats _item.mandatory_code yes # _item_type.code code # save_ # save__em_diffraction_stats.image_processing_id _item_description.description " Pointer to _em_image_processing.id" # _item.name "_em_diffraction_stats.image_processing_id" _item.category_id em_diffraction_stats _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_diffraction_stats.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_diffraction_stats.num_intensities_measured _item_description.description " Total number of diffraction intensities measured (before averaging)" # _item.name "_em_diffraction_stats.num_intensities_measured" _item.category_id em_diffraction_stats _item.mandatory_code yes # _item_type.code positive_int # _item_examples.case 1590 # save_ # save__em_diffraction_stats.num_structure_factors _item_description.description " Number of structure factors obtained (merged amplitudes + phases)" # _item.name "_em_diffraction_stats.num_structure_factors" _item.category_id em_diffraction_stats _item.mandatory_code yes # _item_type.code positive_int # _item_examples.case 325 # save_ # save__em_diffraction_stats.overall_phase_error _item_description.description " Overall phase error in degrees" # _item.name "_em_diffraction_stats.overall_phase_error" _item.category_id em_diffraction_stats _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 17.5 # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 180.0 # save_ # save__em_diffraction_stats.overall_phase_residual _item_description.description " Overall phase residual in degrees" # _item.name "_em_diffraction_stats.overall_phase_residual" _item.category_id em_diffraction_stats _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 17.5 # _item_range.minimum 0.0 _item_range.maximum 180.0 # save_ # save__em_diffraction_stats.phase_error_rejection_criteria _item_description.description " Criteria used to reject phases" # _item.name "_em_diffraction_stats.phase_error_rejection_criteria" _item.category_id em_diffraction_stats _item.mandatory_code yes # _item_type.code line # _item_examples.case " Structure factors with phase errors higher than 20 degrees were omitted from refinement" # save_ # save__em_diffraction_stats.r_merge _item_description.description " Rmerge value (percent)" # _item.name "_em_diffraction_stats.r_merge" _item.category_id em_diffraction_stats _item.mandatory_code yes # _item_type.code float # _item_examples.case 19.8 # loop_ _item_range.minimum _item_range.maximum 0.0 100.0 100.0 100.0 # save_ # save__em_diffraction_stats.r_sym _item_description.description " Rsym value (percent)" # _item.name "_em_diffraction_stats.r_sym" _item.category_id em_diffraction_stats _item.mandatory_code no # _item_type.code float # _item_examples.case 24.4 # loop_ _item_range.minimum _item_range.maximum 0.0 100.0 100.0 100.0 # save_ # save_em_tomography _category.description " Microscopy parameters only relevant for tomography" _category.id em_tomography _category.mandatory_code no # loop_ _category_key.name "_em_tomography.id" "_em_tomography.imaging_id" # loop_ _category_group.id inclusive_group emdb_extension_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_tomography.id 1 _em_tomography.imaging_id 1 _em_tomography.dual_tilt_axis_rotation 90. _em_tomography.axis1_angle_increment 2 _em_tomography.axis1_min_angle -70. _em_tomography.axis1_max_angle 70. _em_tomography.axis2_angle_increment 2 _em_tomography.axis2_min_angle -70. _em_tomography.axis2_max_angle 70. ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_tomography # save_ # save__em_tomography.axis1_angle_increment _item_description.description ; The angle increment of specimen tilting to obtain the recorded images (axis 1). ; # _item.name "_em_tomography.axis1_angle_increment" _item.category_id em_tomography _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 2 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save__em_tomography.axis1_max_angle _item_description.description ; The maximum angle at which the specimen was tilted to obtain recorded images (axis 1). ; # _item.name "_em_tomography.axis1_max_angle" _item.category_id em_tomography _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 70 # loop_ _item_range.minimum _item_range.maximum -90.0 -90.0 -90.0 90.0 90.0 90.0 # save_ # save__em_tomography.axis1_min_angle _item_description.description ; The minimum angle at which the specimen was tilted to obtain recorded images (axis 1). ; # _item.name "_em_tomography.axis1_min_angle" _item.category_id em_tomography _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case -70 # loop_ _item_range.minimum _item_range.maximum -90.0 -90.0 -90.0 90.0 90.0 90.0 # save_ # save__em_tomography.axis2_angle_increment _item_description.description ; The angle increment of specimen tilting to obtain the recorded images (axis 2). ; # _item.name "_em_tomography.axis2_angle_increment" _item.category_id em_tomography _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum . # _item_units.code degrees # _item_examples.case 2 # save_ # save__em_tomography.axis2_max_angle _item_description.description ; The maximum angle at which the specimen was tilted to obtain recorded images (axis 2). ; # _item.name "_em_tomography.axis2_max_angle" _item.category_id em_tomography _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 70 # loop_ _item_range.minimum _item_range.maximum -90.0 -90.0 -90.0 90.0 90.0 90.0 # save_ # save__em_tomography.axis2_min_angle _item_description.description ; The minimum angle at which the specimen was tilted to obtain recorded images (axis 2). ; # _item.name "_em_tomography.axis2_min_angle" _item.category_id em_tomography _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case -70 # loop_ _item_range.minimum _item_range.maximum -90.0 -90.0 -90.0 90.0 90.0 90.0 # save_ # save__em_tomography.dual_tilt_axis_rotation _item_description.description " Angular difference between axis1 and axis2 in degrees" # _item.name "_em_tomography.dual_tilt_axis_rotation" _item.category_id em_tomography _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_range.minimum 0.0 _item_range.maximum 180.0 # save_ # save__em_tomography.id _item_description.description " PRIMARY KEY" # _item.name "_em_tomography.id" _item.category_id em_tomography _item.mandatory_code yes # _item_type.code code # save_ # save__em_tomography.imaging_id _item_description.description " Foreign key to the EM IMAGING category" # _item.name "_em_tomography.imaging_id" _item.category_id em_tomography _item.mandatory_code yes # _item_type.code code # save_ # save_em_image_recording _category.description ; Data items in the EM_IMAGE_RECORDING category record details of the image recording (either film/microdensitometer or electronic detector) and parameters for image digitization. ; _category.id em_image_recording _category.mandatory_code no # loop_ _category_key.name "_em_image_recording.id" "_em_image_recording.imaging_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1 - images collected on film" _category_examples.case ; _em_image_recording.id 1 _em_image_recording.imaging_id 1 _em_image_recording.film_or_detector_model 'GENERIC FILM' _em_image_recording.num_diffraction_images 48 _em_image_recording.avg_electron_dose_per_image 0.9 ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_image_recording # save_ # save__em_image_recording.average_exposure_time _item_description.description " The average exposure time for each image." # _item.name "_em_image_recording.average_exposure_time" _item.category_id em_image_recording _item.mandatory_code no # _item_type.code float # _item_units.code seconds # _item_examples.case 2.0 # _item_range.minimum 0.0 _item_range.maximum 240.0 # _pdbx_item_range.name "_em_image_recording.average_exposure_time" _pdbx_item_range.minimum 0 _pdbx_item_range.maximum 180 # save_ # save__em_image_recording.avg_electron_dose_per_subtomogram _item_description.description " The average total electron dose received by the specimen for each subtomogram (electrons per square angstrom)." # _item.name "_em_image_recording.avg_electron_dose_per_subtomogram" _item.category_id em_image_recording _item.mandatory_code no # _item_type.code float # _item_units.code electrons_angstrom_squared # loop_ _item_range.minimum _item_range.maximum 0.0 . 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_image_recording.avg_electron_dose_per_subtomogram" 10 10 "_em_image_recording.avg_electron_dose_per_subtomogram" 10 200 # save_ # save__em_image_recording.avg_electron_dose_per_image _item_description.description " The electron dose received by the specimen per image (electrons per square angstrom)." # _item.name "_em_image_recording.avg_electron_dose_per_image" _item.category_id em_image_recording _item.mandatory_code no # _pdbx_item.name "_em_image_recording.avg_electron_dose_per_image" _pdbx_item.mandatory_code yes # _item_type.code float # _item_units.code electrons_angstrom_squared # _item_examples.case 30.0 # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_em_image_recording.avg_electron_dose_per_image" _pdbx_item_range.minimum 1 _pdbx_item_range.maximum 1000 # _item_related.related_name "_em_imaging.electron_dose" _item_related.function_code replaces # save_ # save__em_image_recording.details _item_description.description " Any additional details about image recording." # _item.name "_em_image_recording.details" _item.category_id em_image_recording _item.mandatory_code no # _item_type.code text # _item_examples.case " Images were collected in movie-mode at 17 frames per second" # _item_related.related_name "_em_detector.details" _item_related.function_code replaces # save_ # save__em_image_recording.detector_mode _item_description.description " The detector mode used during image recording." # _item.name "_em_image_recording.detector_mode" _item.category_id em_image_recording _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value COUNTING INTEGRATING SUPER-RESOLUTION OTHER # save_ # save__em_image_recording.film_or_detector_model _item_description.description ; The detector type used for recording images. Usually film , CCD camera or direct electron detector. ; # _item.name "_em_image_recording.film_or_detector_model" _item.category_id em_image_recording _item.mandatory_code no # _pdbx_item.name "_em_image_recording.film_or_detector_model" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_image_recording.film_or_detector_model" "AGFA SCIENTA FILM" . "_em_image_recording.film_or_detector_model" "KODAK 4489 FILM" . "_em_image_recording.film_or_detector_model" "KODAK SO-163 FILM" . "_em_image_recording.film_or_detector_model" "GENERIC FILM" . "_em_image_recording.film_or_detector_model" "GENERIC IMAGE PLATES" . "_em_image_recording.film_or_detector_model" "DECTRIS ELA (1k x 0.5k)" . "_em_image_recording.film_or_detector_model" "DECTRIS SINGLA (1k x 1k)" . "_em_image_recording.film_or_detector_model" "DIRECT ELECTRON APOLLO (4k x 4k)" . "_em_image_recording.film_or_detector_model" "DIRECT ELECTRON DE-10 (5k x 4k)" . "_em_image_recording.film_or_detector_model" "DIRECT ELECTRON DE-12 (4k x 3k)" . "_em_image_recording.film_or_detector_model" "DIRECT ELECTRON DE-16 (4k x 4k)" . "_em_image_recording.film_or_detector_model" "DIRECT ELECTRON DE-20 (5k x 3k)" . "_em_image_recording.film_or_detector_model" "DIRECT ELECTRON DE-64 (8k x 8k)" . "_em_image_recording.film_or_detector_model" "FEI CETA (4k x 4k)" . "_em_image_recording.film_or_detector_model" "FEI EAGLE (2k x 2k)" . "_em_image_recording.film_or_detector_model" "FEI EAGLE (4k x 4k)" . "_em_image_recording.film_or_detector_model" "FEI FALCON I (4k x 4k)" . "_em_image_recording.film_or_detector_model" "FEI FALCON II (4k x 4k)" . "_em_image_recording.film_or_detector_model" "FEI FALCON III (4k x 4k)" . "_em_image_recording.film_or_detector_model" "FEI FALCON IV (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN ALPINE (2.3k x 3.2k)" . "_em_image_recording.film_or_detector_model" "GATAN MULTISCAN" . "_em_image_recording.film_or_detector_model" "GATAN ORIUS SC200 (2k x 2k)" . "_em_image_recording.film_or_detector_model" "GATAN ORIUS SC600 (2.7k x 2.7k)" . "_em_image_recording.film_or_detector_model" "GATAN ORIUS SC1000 (4k x 2.7k)" . "_em_image_recording.film_or_detector_model" "GATAN ULTRASCAN 1000 (2k x 2k)" . "_em_image_recording.film_or_detector_model" "GATAN ULTRASCAN 4000 (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN ULTRASCAN 10000 (10k x 10k)" . "_em_image_recording.film_or_detector_model" "GATAN K2 (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN K2 BASE (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN K2 IS (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN K2 QUANTUM (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN K3 (6k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN K3 BIOCONTINUUM (6k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN K3 BIOQUANTUM (6k x 4k)" . "_em_image_recording.film_or_detector_model" "GATAN K2 SUMMIT (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GENERIC GATAN (2k x 2k)" . "_em_image_recording.film_or_detector_model" "GENERIC GATAN (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GENERIC GATAN" . "_em_image_recording.film_or_detector_model" "PROSCAN TEM-PIV (2k x 2k)" . "_em_image_recording.film_or_detector_model" "SIA 15C (3k x 3k)" . "_em_image_recording.film_or_detector_model" "TFS FALCON 4i (4k x 4k)" . "_em_image_recording.film_or_detector_model" "TVIPS TEMCAM-F816 (8k x 8k)" . "_em_image_recording.film_or_detector_model" "TVIPS TEMCAM-F415 (4k x 4k)" . "_em_image_recording.film_or_detector_model" "TVIPS TEMCAM-F416 (4k x 4k)" . "_em_image_recording.film_or_detector_model" "TVIPS TEMCAM-F216 (2k x 2k)" . "_em_image_recording.film_or_detector_model" "TVIPS TEMCAM-F224 (2k x 2k)" . "_em_image_recording.film_or_detector_model" "GENERIC TVIPS (2k x 2k)" . "_em_image_recording.film_or_detector_model" "GENERIC TVIPS (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GENERIC TVIPS" . "_em_image_recording.film_or_detector_model" "GENERIC CCD (2k x 2k)" . "_em_image_recording.film_or_detector_model" "GENERIC CCD (4k x 4k)" . "_em_image_recording.film_or_detector_model" "GENERIC CCD" . "_em_image_recording.film_or_detector_model" OTHER . # _item_related.related_name "_em_detector.type" _item_related.function_code replaces # save_ # save__em_image_recording.id _item_description.description " PRIMARY KEY" # _item.name "_em_image_recording.id" _item.category_id em_image_recording _item.mandatory_code yes # _item_type.code code # save_ # save__em_image_recording.imaging_id _item_description.description " This data item the id of the microscopy settings used in the imaging." # _item.name "_em_image_recording.imaging_id" _item.category_id em_image_recording _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_image_recording.imaging_id" _item_linked.parent_name "_em_imaging.id" # save_ # save__em_image_recording.num_diffraction_images _item_description.description " The number of diffraction images collected." # _item.name "_em_image_recording.num_diffraction_images" _item.category_id em_image_recording _item.mandatory_code no # _item_type.code positive_int # save_ # save__em_image_recording.num_grids_imaged _item_description.description " Number of grids in the microscopy session" # _item.name "_em_image_recording.num_grids_imaged" _item.category_id em_image_recording _item.mandatory_code no # _item_type.code positive_int # save_ # save__em_image_recording.num_real_images _item_description.description " The number of micrograph images collected." # _item.name "_em_image_recording.num_real_images" _item.category_id em_image_recording _item.mandatory_code no # _item_type.code positive_int # save_ # save_em_imaging_optics _category.description " Description of a few specialist optics apparatus" _category.id em_imaging_optics _category.mandatory_code no # loop_ _category_key.name "_em_imaging_optics.id" "_em_imaging_optics.imaging_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_imaging_optics.id 1 _em_imaging_optics.imaging_id 1 _em_imaging_optics.chr_aberration_corrector 'CEOS manufactured Cc corrector' _em_imaging_optics.energyfilter_lower 0 _em_imaging_optics.energyfilter_upper 15 _em_imaging_optics.energyfilter_name FEI _em_imaging_optics.phase_plate ? _em_imaging_optics.sph_aberration_corrector ? ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_imaging_optics # save_ # save__em_imaging_optics.chr_aberration_corrector _item_description.description " Chromatic aberration corrector information" # _item.name "_em_imaging_optics.chr_aberration_corrector" _item.category_id em_imaging_optics _item.mandatory_code no # _item_type.code text # _item_examples.case " CEOS manufactured Cc corrector" # save_ # save__em_imaging_optics.energyfilter_lower _item_description.description " The energy filter range lower value in electron volts (eV) set by spectrometer." # _item.name "_em_imaging_optics.energyfilter_lower" _item.category_id em_imaging_optics _item.mandatory_code no # _item_type.code line # _item_units.code electron_volts # _item_examples.case 0 # _item_related.related_name "_em_imaging.energy_window" _item_related.function_code replaces # save_ # save__em_imaging_optics.energyfilter_slit_width _item_description.description " The energy filter range slit width in electron volts (eV)." # _item.name "_em_imaging_optics.energyfilter_slit_width" _item.category_id em_imaging_optics _item.mandatory_code no # _item_type.code float # _item_units.code electron_volts # _item_examples.case 35 # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 1000.0 1000.0 1000.0 # save_ # save__em_imaging_optics.energyfilter_name _item_description.description " The type of energy filter spectrometer" # _item.name "_em_imaging_optics.energyfilter_name" _item.category_id em_imaging_optics _item.mandatory_code no # _item_type.code line # _item_examples.case "GIF 200" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_imaging_optics.energyfilter_name" "CEOS CEFID" . "_em_imaging_optics.energyfilter_name" "GIF Bioquantum" . "_em_imaging_optics.energyfilter_name" "GIF Quantum ERS" . "_em_imaging_optics.energyfilter_name" "GIF Quantum ER" . "_em_imaging_optics.energyfilter_name" "GIF Quantum SE" . "_em_imaging_optics.energyfilter_name" "GIF Quantum LS" . "_em_imaging_optics.energyfilter_name" "GIF Tridiem 4K" . "_em_imaging_optics.energyfilter_name" "GIF Tridiem 2K" . "_em_imaging_optics.energyfilter_name" "GIF 2002" . "_em_imaging_optics.energyfilter_name" "GIF 2000" . "_em_imaging_optics.energyfilter_name" "GIF 200" . "_em_imaging_optics.energyfilter_name" "TFS Selectris" . "_em_imaging_optics.energyfilter_name" "TFS Selectris X" . "_em_imaging_optics.energyfilter_name" "In-column Omega Filter" . # _item_related.related_name "_em_imaging.energy_filter" _item_related.function_code replaces # save_ # save__em_imaging_optics.energyfilter_upper _item_description.description " The energy filter range upper value in electron volts (eV) set by spectrometer." # _item.name "_em_imaging_optics.energyfilter_upper" _item.category_id em_imaging_optics _item.mandatory_code no # _item_type.code line # _item_units.code electron_volts # _item_examples.case 15 # _item_related.related_name "_em_imaging.energy_window" _item_related.function_code replaces # save_ # save__em_imaging_optics.id _item_description.description " PRIMARY KEY" # _item.name "_em_imaging_optics.id" _item.category_id em_imaging_optics _item.mandatory_code yes # _item_type.code code # save_ # save__em_imaging_optics.imaging_id _item_description.description " Foreign key to the EM IMAGING category" # _item.name "_em_imaging_optics.imaging_id" _item.category_id em_imaging_optics _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_imaging_optics.imaging_id" _item_linked.parent_name "_em_imaging.id" # save_ # save__em_imaging_optics.phase_plate _item_description.description " Phase plate information" # _item.name "_em_imaging_optics.phase_plate" _item.category_id em_imaging_optics _item.mandatory_code no # _item_type.code text # _item_examples.case " ZERNIKE PHASE PLATE" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_imaging_optics.phase_plate" "ZERNIKE PHASE PLATE" . "_em_imaging_optics.phase_plate" "VOLTA PHASE PLATE" . "_em_imaging_optics.phase_plate" OTHER . # save_ # save__em_imaging_optics.sph_aberration_corrector _item_description.description " Spherical aberration corrector information" # _item.name "_em_imaging_optics.sph_aberration_corrector" _item.category_id em_imaging_optics _item.mandatory_code no # _item_type.code text # _item_examples.case " Microscope was modified with a Cs corrector with two hexapole elements." # save_ # save__em_imaging_optics.details _item_description.description " Details on the use of the phase plate" # _item.name "_em_imaging_optics.details" _item.category_id em_imaging_optics _item.mandatory_code no # _item_type.code line # _item_examples.case " Phase plate evolution varied between different microscopes used to collect data but positions were shifted once phase evolution progressed past 120 degrees." # save_ # save_em_final_classification _category.description " Information about the final image classification" _category.id em_final_classification _category.mandatory_code no # _category_key.name "_em_final_classification.id" # loop_ _category_group.id inclusive_group emdb_extension_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_final_classification.id 1 _em_final_classification.image_processing_id 1 ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_final_classification # save_ # save__em_final_classification.avg_num_images_per_class _item_description.description " The average number of images per class in the final 2D/3D classification" # _item.name "_em_final_classification.avg_num_images_per_class" _item.category_id em_final_classification _item.mandatory_code no # _item_type.code positive_int # _item_examples.case 75 # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_final_classification # save_ # save__em_final_classification.details _item_description.description " Additional details about the final 2D/3D classification" # _item.name "_em_final_classification.details" _item.category_id em_final_classification _item.mandatory_code no # _item_type.code text # _item_examples.case ; The final 2D classification had a highly asymmetric distribution owing to preferred orientations in the prepared specimen ; # save_ # save__em_final_classification.id _item_description.description " PRIMARY KEY" # _item.name "_em_final_classification.id" _item.category_id em_final_classification _item.mandatory_code yes # _item_type.code code # save_ # save__em_final_classification.image_processing_id _item_description.description " Foreign key to the EM_IMAGE_PROCESSING category" # _item.name "_em_final_classification.image_processing_id" _item.category_id em_final_classification _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_final_classification.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_final_classification.num_classes _item_description.description " The number of classes used in the final 2D/3D classification" # _item.name "_em_final_classification.num_classes" _item.category_id em_final_classification _item.mandatory_code no # _item_type.code positive_int # save_ # save__em_final_classification.type _item_description.description " Space (2D/3D) for the classification." # _item.name "_em_final_classification.type" _item.category_id em_final_classification _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value 2D 3D # save_ # save_em_start_model _category.description ; The startup model employed to begin refinement of the parameters for a 3DEM reconstruction ; _category.id em_start_model _category.mandatory_code no # loop_ _category_key.name "_em_start_model.id" "_em_start_model.image_processing_id" # loop_ _category_group.id inclusive_group emdb_extension_group em_group # _category_examples.detail " Example 1 -- based on PDB 3IYD" _category_examples.case ; _em_start_model.id 1 _em_start_model.image_processing_id 1 _em_start_model.type "PDB ENTRY" _em_start_model.emdb_id ? _em_start_model.pdb_id 3DXJ _em_start_model.insilico_model ? _em_start_model.other ? _em_start_model.orthogonal_tilt_angle1 ? _em_start_model.orthogonal_tilt_angle2 ? _em_start_model.orthogonal_tilt_num_images ? _em_start_model.random_conical_tilt_angle ? _em_start_model.random_conical_tilt_num_images ? _em_start_model.details 'a map created from PDB entry 3DXJ was gaussian blurred to 60 Angstroms' ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_start_model # save_ # save__em_start_model.details _item_description.description " Any additional details about generating the startup model" # _item.name "_em_start_model.details" _item.category_id em_start_model _item.mandatory_code no # _item_type.code text # save_ # save__em_start_model.emdb_id _item_description.description " EMDB id of the map used as the startup model" # _item.name "_em_start_model.emdb_id" _item.category_id em_start_model _item.mandatory_code no # _item_type.code emd_id # _item_examples.case EMD-12345 # save_ # save__em_start_model.id _item_description.description " PRIMARY KEY" # _item.name "_em_start_model.id" _item.category_id em_start_model _item.mandatory_code yes # _item_type.code code # save_ # save__em_start_model.image_processing_id _item_description.description " Foreign key to the EM_IMAGE_PROCESSING category" # _item.name "_em_start_model.image_processing_id" _item.category_id em_start_model _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_start_model.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_start_model.insilico_model _item_description.description ' Description of the "in silico" model used to generate the startup model' # _item.name "_em_start_model.insilico_model" _item.category_id em_start_model _item.mandatory_code no # _item_type.code text # save_ # save__em_start_model.orthogonal_tilt_angle1 _item_description.description " Tilt angle for the 1st image set of the orthogonal tilt pairs" # _item.name "_em_start_model.orthogonal_tilt_angle1" _item.category_id em_start_model _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case -45 # _item_range.minimum -180.0 _item_range.maximum 180.0 # save_ # save__em_start_model.orthogonal_tilt_angle2 _item_description.description " Tilt angle for the 2nd image set of the orthogonal tilt pairs" # _item.name "_em_start_model.orthogonal_tilt_angle2" _item.category_id em_start_model _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 45 # _item_range.minimum -180.0 _item_range.maximum 180.0 # save_ # save__em_start_model.orthogonal_tilt_num_images _item_description.description " number of images used to generate the orthogonal tilt startup model" # _item.name "_em_start_model.orthogonal_tilt_num_images" _item.category_id em_start_model _item.mandatory_code no # _item_type.code positive_int # _item_examples.case 40 # save_ # save__em_start_model.other _item_description.description " Description of other method/source used to generate the startup model" # _item.name "_em_start_model.other" _item.category_id em_start_model _item.mandatory_code no # _item_type.code text # save_ # save__em_start_model.pdb_id _item_description.description " PDB id of the model coordinates used to generate the startup model" # _item.name "_em_start_model.pdb_id" _item.category_id em_start_model _item.mandatory_code no # _item_type.code pdb_id # save_ # save__em_start_model.random_conical_tilt_angle _item_description.description " Angular difference between the conical tilt images used to generate the startup model" # _item.name "_em_start_model.random_conical_tilt_angle" _item.category_id em_start_model _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 60 # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 180.0 180.0 180.0 # save_ # save__em_start_model.random_conical_tilt_num_images _item_description.description " number of images used to generate the random conical tilt startup model" # _item.name "_em_start_model.random_conical_tilt_num_images" _item.category_id em_start_model _item.mandatory_code no # _item_type.code positive_int # _item_examples.case 40 # save_ # save__em_start_model.type _item_description.description " Type of startup model (map density) used to initiate the reconstruction" # _item.name "_em_start_model.type" _item.category_id em_start_model _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "RANDOM CONICAL TILT" "ORTHOGONAL TILT" "EMDB MAP" "PDB ENTRY" "INSILICO MODEL" NONE OTHER # save_ # save_em_software _category.description ; Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include the name of the software, the author of the software and the version used. ; _category.id em_software _category.mandatory_code no # _category_key.name "_em_software.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; loop_ _em_software.id _em_software.name _em_software.version _em_software.category _em_software.details 1 Leginon 1.3 'IMAGE ACQUISITION' . 2 X3D . 'PARTICLE SELECTION' . 3 bsoft 1.1 'BACKGROUND MASKING' . 4 EM2DR2 3.2 RECONSTRUCTION 'em3dr2 -low 20' 5 erandom . 'EULER ASSIGNMENT' . 6 bctf . 'CTF CORRECTION' . 7 chimera 1.6 'MODEL FITTING' . ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_software # save_ # save__em_software.category _item_description.description " The purpose of the software." # _item.name "_em_software.category" _item.category_id em_software _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "IMAGE ACQUISITION" "PARTICLE SELECTION" "VOLUME SELECTION" CLASSIFICATION MASKING RECONSTRUCTION "INITIAL EULER ASSIGNMENT" "FINAL EULER ASSIGNMENT" "CTF CORRECTION" "LAYERLINE INDEXING" "DIFFRACTION INDEXING" "MODEL FITTING" "MODEL REFINEMENT" "SERIES ALIGNMENT" "MOLECULAR REPLACEMENT" "LATTICE DISTORTION CORRECTION" "SYMMETRY DETERMINATION" "CRYSTALLOGRAPHY MERGING" "EWALD SPHERE CORRECTION" OTHER # save_ # save__em_software.details _item_description.description " Details about the software used." # _item.name "_em_software.details" _item.category_id em_software _item.mandatory_code no # _item_type.code text # _item_examples.case " EMAN2 e2boxer.py was used to automatically select particle images." # save_ # save__em_software.id _item_description.description " PRIMARY KEY" # _item.name "_em_software.id" _item.category_id em_software _item.mandatory_code yes # _item_type.code code # save_ # save__em_software.image_processing_id _item_description.description " pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category." # _item.name "_em_software.image_processing_id" _item.category_id em_software _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_software.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_software.fitting_id _item_description.description " pointer to _em_3d_fitting.id in the EM_3D_FITTING category." # _item.name "_em_software.fitting_id" _item.category_id em_software _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_software.fitting_id" _item_linked.parent_name "_em_3d_fitting.id" # save_ # save__em_software.imaging_id _item_description.description " pointer to _em_imaging.id in the EM_IMAGING category." # _item.name "_em_software.imaging_id" _item.category_id em_software _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_software.imaging_id" _item_linked.parent_name "_em_imaging.id" # save_ # save__em_software.name _item_description.description ; The name of the software package used, e.g., RELION. Depositors are strongly encouraged to provide a value in this field. ; # _item.name "_em_software.name" _item.category_id em_software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case EMAN Imagic Spider Bsoft UCSF-Chimera # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_software.name" 3dmod . "_em_software.name" ADP_EM . "_em_software.name" AIMLESS . "_em_software.name" Amber . "_em_software.name" AmiraFPM . "_em_software.name" Appion . "_em_software.name" ARP/wARP . "_em_software.name" Auto3DEM . "_em_software.name" AV3 . "_em_software.name" Buccaneer . "_em_software.name" BUSTER . "_em_software.name" Bsoft . "_em_software.name" Build_Fspace . "_em_software.name" "CCP4 package" . "_em_software.name" cisTEM . "_em_software.name" CNS . "_em_software.name" "Confidence Maps" . "_em_software.name" Coot . "_em_software.name" Cow . "_em_software.name" crYOLO . "_em_software.name" cryoDRGN . "_em_software.name" cryoDRGN2 . "_em_software.name" cryoSPARC . "_em_software.name" CTFFIND . "_em_software.name" ctfit . "_em_software.name" CTFPHASEFLIP . "_em_software.name" CTFTILT . "_em_software.name" DE-IM . "_em_software.name" DIALS . "_em_software.name" DigitalMicrograph . "_em_software.name" DireX . "_em_software.name" DockEM . "_em_software.name" "DoG Picker" . "_em_software.name" Dynamo . "_em_software.name" emClarity . "_em_software.name" EM-Menu . "_em_software.name" EM-Tools . "_em_software.name" EM3DR . "_em_software.name" EMAN . "_em_software.name" EMAN2 . "_em_software.name" EMIRA . "_em_software.name" EMPFT . "_em_software.name" EMfit . "_em_software.name" EPU . "_em_software.name" ERRASER . "_em_software.name" eTasED . "_em_software.name" ETHAN . "_em_software.name" eTomo . "_em_software.name" "FEI tomography" . "_em_software.name" FindEM . "_em_software.name" FitCTF2 . "_em_software.name" Flex-EM . "_em_software.name" FOCUS . "_em_software.name" FREALIGN . "_em_software.name" FREALIX . "_em_software.name" Gautomatch . "_em_software.name" Gctf . "_em_software.name" Gorgon . "_em_software.name" HADDOCK . "_em_software.name" HARUSPEX . "_em_software.name" hsearch_lorentz . "_em_software.name" I3 . "_em_software.name" I-TASSER . "_em_software.name" ICON . "_em_software.name" IHRSR . "_em_software.name" IMAGIC . "_em_software.name" IMIRS . "_em_software.name" IMOD . "_em_software.name" iMODFIT . "_em_software.name" IMP . "_em_software.name" IPET . "_em_software.name" IPLT . "_em_software.name" ISOLDE . "_em_software.name" J3DR . "_em_software.name" JADAS . "_em_software.name" JALIGN . "_em_software.name" jspr . "_em_software.name" JSUBTOMO . "_em_software.name" LAFTER . "_em_software.name" LIBG . "_em_software.name" Latitude . "_em_software.name" Leginon . "_em_software.name" MATLAB . "_em_software.name" MDFF . "_em_software.name" MODELLER . "_em_software.name" MOLREP . "_em_software.name" MPSA . "_em_software.name" "MRC IMAGE PROCESSING PACKAGE" . "_em_software.name" MotionCorr2 . "_em_software.name" NAMD . "_em_software.name" NOVACTF . "_em_software.name" novaSTA . "_em_software.name" O . "_em_software.name" PACEtomo . "_em_software.name" "Panta Rhei" . "_em_software.name" Pathwalking . "_em_software.name" PEET . "_em_software.name" PHENIX . "_em_software.name" POINTLESS . "_em_software.name" PowerFit . "_em_software.name" PRIISM/IVE . "_em_software.name" PRIME . "_em_software.name" PROTOMO . "_em_software.name" PyMOL . "_em_software.name" PyTom . "_em_software.name" RAPTOR . "_em_software.name" Refine_Fspace . "_em_software.name" REFMAC . "_em_software.name" ResMap . "_em_software.name" RELION . "_em_software.name" RSRef . "_em_software.name" RobEM . "_em_software.name" Rosetta . "_em_software.name" RosettaEM . "_em_software.name" Ruby-Helix . "_em_software.name" Scipion . "_em_software.name" Sculptor . "_em_software.name" Servalcat . "_em_software.name" SerialEM . "_em_software.name" SHELXD . "_em_software.name" Signature . "_em_software.name" SIMPLE . "_em_software.name" Situs . "_em_software.name" SPARX . "_em_software.name" SPHIRE . "_em_software.name" SPIDER . "_em_software.name" SPRING . "_em_software.name" subTOM . "_em_software.name" STOPGAP . "_em_software.name" SUPER . "_em_software.name" "Super-sampling SART" . "_em_software.name" TEMPy . "_em_software.name" TOM . "_em_software.name" "TOM Toolbox" . "_em_software.name" TOMO3D . "_em_software.name" TOMOCTF . "_em_software.name" TomoAlign . "_em_software.name" Topaz . "_em_software.name" "UCSF Chimera" . "_em_software.name" "UCSF ChimeraX" . "_em_software.name" "UCSF Tomography" . "_em_software.name" UCSFImage . "_em_software.name" UCSFImage4 . "_em_software.name" URO . "_em_software.name" VMD . "_em_software.name" Warp . "_em_software.name" X-PLOR . "_em_software.name" X3D . "_em_software.name" Xmipp . # loop_ _item_related.related_name _item_related.function_code "_em_2d_projection_selection.software_name" replaces "_em_3d_reconstruction.software" replaces "_em_3d_fitting.software_name" replaces # save_ # save__em_software.version _item_description.description " The version of the software." # _item.name "_em_software.version" _item.category_id em_software _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 9.03 2.1 # save_ # save_em_euler_angle_assignment _category.description " Category to describe the euler angle assignement" _category.id em_euler_angle_assignment _category.mandatory_code no # _category_key.name "_em_euler_angle_assignment.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_euler_angle_assignment.id 1 _em_euler_angle_assignment.image_processing_id 1 _em_euler_angle_assignment.order FINAL _em_euler_angle_assignment.type 'COMMON LINE' ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_euler_angle_assignment # save_ # save__em_euler_angle_assignment.details _item_description.description " Any additional details about euler angle assignment" # _item.name "_em_euler_angle_assignment.details" _item.category_id em_euler_angle_assignment _item.mandatory_code no # _item_type.code text # save_ # save__em_euler_angle_assignment.id _item_description.description " PRIMARY KEY" # _item.name "_em_euler_angle_assignment.id" _item.category_id em_euler_angle_assignment _item.mandatory_code yes # _item_type.code code # save_ # save__em_euler_angle_assignment.image_processing_id _item_description.description " Foreign key to the EM_IMAGE_PROCESSING category" # _item.name "_em_euler_angle_assignment.image_processing_id" _item.category_id em_euler_angle_assignment _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_euler_angle_assignment.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_euler_angle_assignment.order _item_description.description " Stage of the reconstruction in which the angle assignments were made." # _item.name "_em_euler_angle_assignment.order" _item.category_id em_euler_angle_assignment _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value INITIAL FINAL # save_ # save__em_euler_angle_assignment.proj_matching_angular_sampling _item_description.description " Angular sampling of projection matching" # _item.name "_em_euler_angle_assignment.proj_matching_angular_sampling" _item.category_id em_euler_angle_assignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 1.5 # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_em_euler_angle_assignment.proj_matching_angular_sampling" _pdbx_item_range.minimum 0 _pdbx_item_range.maximum 10 # save_ # save__em_euler_angle_assignment.proj_matching_merit_function _item_description.description " Overall figure of merit for projection matching" # _item.name "_em_euler_angle_assignment.proj_matching_merit_function" _item.category_id em_euler_angle_assignment _item.mandatory_code no # _item_type.code line # _item_examples.case "Correlation coeficient (CC)" # save_ # save__em_euler_angle_assignment.proj_matching_num_projections _item_description.description " Number of reference projections used for euler angle assignment" # _item.name "_em_euler_angle_assignment.proj_matching_num_projections" _item.category_id em_euler_angle_assignment _item.mandatory_code no # _item_type.code positive_int # save_ # save__em_euler_angle_assignment.type _item_description.description " The procedure used to assigned euler angles." # _item.name "_em_euler_angle_assignment.type" _item.category_id em_euler_angle_assignment _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "PROJECTION MATCHING" "COMMON LINE" "ANGULAR RECONSTITUTION" "COMMON LINE" "RANDOM ASSIGNMENT" "NOT APPLICABLE" "MAXIMUM LIKELIHOOD" OTHER # save_ # save_em_ctf_correction _category.description " Description of the Contrast Transfer Function (CTF) correction" _category.id em_ctf_correction _category.mandatory_code no # _category_key.name "_em_ctf_correction.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 ; _category_examples.case ; _em_ctf_correction.id 1 _em_ctf_correction.em_image_processing_id 1 _em_ctf_correction.type 'PHASE FLIPPING ONLY' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_ctf_correction # save_ # save__em_ctf_correction.amplitude_correction _item_description.description " Yes if CTF amplitude correction was performed" # _item.name "_em_ctf_correction.amplitude_correction" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value YES NO # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_ctf_correction.amplitude_correction" # save_ # save__em_ctf_correction.amplitude_correction_factor _item_description.description " Amplitude correction factor used in CTF correction" # _item.name "_em_ctf_correction.amplitude_correction_factor" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_ctf_correction.amplitude_correction_factor" # save_ # save__em_ctf_correction.amplitude_correction_space _item_description.description " CTF amplitude correction space" # _item.name "_em_ctf_correction.amplitude_correction_space" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value REAL RECIPROCAL # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_ctf_correction.amplitude_correction_space" # save_ # save__em_ctf_correction.correction_operation _item_description.description " CTF correction operation" # _item.name "_em_ctf_correction.correction_operation" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value MULTIPLICATION DIVISION # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_ctf_correction.correction_operation" # save_ # save__em_ctf_correction.details _item_description.description " Any additional details about CTF correction" # _item.name "_em_ctf_correction.details" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code text # _item_examples.case " CTF amplitude correction was performed following 3D reconstruction" # _item_related.related_name "_em_3d_reconstruction.ctf_correction_method" _item_related.function_code replaces # save_ # save__em_ctf_correction.em_image_processing_id _item_description.description " Foreign key to the EM_IMAGE_PROCESSING category" # _item.name "_em_ctf_correction.em_image_processing_id" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_ctf_correction.em_image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_ctf_correction.id _item_description.description " PRIMARY KEY" # _item.name "_em_ctf_correction.id" _item.category_id em_ctf_correction _item.mandatory_code yes # _item_type.code code # save_ # save__em_ctf_correction.phase_reversal _item_description.description " Yes if Phase reversal (flipping) was performed" # _item.name "_em_ctf_correction.phase_reversal" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value YES NO # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_ctf_correction.phase_reversal" # save_ # save__em_ctf_correction.phase_reversal_anisotropic _item_description.description " Yes if Anisotropic phase reversal (flipping) was performed" # _item.name "_em_ctf_correction.phase_reversal_anisotropic" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value YES NO # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_ctf_correction.phase_reversal_anisotropic" # save_ # save__em_ctf_correction.phase_reversal_correction_space _item_description.description " CTF phase reversal correction space" # _item.name "_em_ctf_correction.phase_reversal_correction_space" _item.category_id em_ctf_correction _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value REAL RECIPROCAL # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_ctf_correction.phase_reversal_correction_space" # save_ # save__em_ctf_correction.type _item_description.description " Type of CTF correction applied" # _item.name "_em_ctf_correction.type" _item.category_id em_ctf_correction _item.mandatory_code no # _pdbx_item.name "_em_ctf_correction.type" _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_em_ctf_correction.type" "PHASE FLIPPING ONLY" . "_em_ctf_correction.type" "PHASE FLIPPING AND AMPLITUDE CORRECTION" . "_em_ctf_correction.type" NONE . # save_ # save_em_volume_selection _category.description " Volume selection in image processing" _category.id em_volume_selection _category.mandatory_code no # loop_ _category_key.name "_em_volume_selection.id" "_em_volume_selection.image_processing_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_volume_selection.id 1 _em_volume_selection.image_processing_id 1 _em_volume_selection.num_volumes_extracted 5267 _em_volume_selection.method 'INTERACTIVE' _em_volume_selection.details . ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_volume_selection # save_ # save__em_volume_selection.details _item_description.description " Any additional details used for selecting volumes." # _item.name "_em_volume_selection.details" _item.category_id em_volume_selection _item.mandatory_code no # _item_type.code text # _item_examples.case "negative monitor contrast facilitated volume picking" # save_ # save__em_volume_selection.id _item_description.description ; PRIMARY KEY ; # _item.name "_em_volume_selection.id" _item.category_id em_volume_selection _item.mandatory_code yes # _item_type.code code # save_ # save__em_volume_selection.image_processing_id _item_description.description ; The value of _em_volume_selection.image_processing_id points to the EM_IMAGE_PROCESSING category. ; # _item.name "_em_volume_selection.image_processing_id" _item.category_id em_volume_selection _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_volume_selection.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_volume_selection.method _item_description.description " The method used for selecting volumes." # _item.name "_em_volume_selection.method" _item.category_id em_volume_selection _item.mandatory_code no # _item_type.code text # _item_examples.case "volumes picked interactively" # save_ # save__em_volume_selection.num_tomograms _item_description.description " The number of tomograms used in the extraction/selection" # _item.name "_em_volume_selection.num_tomograms" _item.category_id em_volume_selection _item.mandatory_code yes # _item_type.code positive_int # _item_examples.case 20 # save_ # save__em_volume_selection.num_volumes_extracted _item_description.description " The number of volumes selected from the projection set of images." # _item.name "_em_volume_selection.num_volumes_extracted" _item.category_id em_volume_selection _item.mandatory_code yes # _item_type.code positive_int # _item_examples.case 840 # save_ # save__em_volume_selection.reference_model _item_description.description " Description of reference model used for volume selection" # _item.name "_em_volume_selection.reference_model" _item.category_id em_volume_selection _item.mandatory_code no # _item_type.code text # save_ # save_em_3d_crystal_entity _category.description ; Data items in the EM_SYMMETRY_3DX category record 3D crystal symmetry parameters utilized in 3DEM reconstruction averaging. ; _category.id em_3d_crystal_entity _category.mandatory_code no # loop_ _category_key.name "_em_3d_crystal_entity.id" "_em_3d_crystal_entity.image_processing_id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_3d_crystal_entity # save_ # save__em_3d_crystal_entity.angle_alpha _item_description.description " Unit-cell angle alpha in degrees." # _item.name "_em_3d_crystal_entity.angle_alpha" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_default.value 90.0 # _item_range.maximum 180.0 _item_range.minimum 0.0 # _item_type.code float # _item_units.code degrees # _item_examples.case 120.0 # save_ # save__em_3d_crystal_entity.angle_beta _item_description.description " Unit-cell angle beta in degrees." # _item.name "_em_3d_crystal_entity.angle_beta" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_default.value 90.0 # _item_range.maximum 180.0 _item_range.minimum 0.0 # _item_type.code float # _item_units.code degrees # _item_examples.case 120.0 # save_ # save__em_3d_crystal_entity.angle_gamma _item_description.description " Unit-cell angle gamma in degrees." # _item.name "_em_3d_crystal_entity.angle_gamma" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_default.value 90.0 # _item_range.maximum 180.0 _item_range.minimum 0.0 # _item_type.code float # _item_units.code degrees # _item_examples.case 120.0 # save_ # save__em_3d_crystal_entity.image_processing_id _item_description.description " pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category." # _item.name "_em_3d_crystal_entity.image_processing_id" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_3d_crystal_entity.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_3d_crystal_entity.id _item_description.description " PRIMARY KEY" # _item.name "_em_3d_crystal_entity.id" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_type.code code # save_ # save__em_3d_crystal_entity.length_a _item_description.description " Unit-cell length a in angstroms." # _item.name "_em_3d_crystal_entity.length_a" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _item_examples.case 62.4 # save_ # save__em_3d_crystal_entity.length_b _item_description.description " Unit-cell length b in angstroms." # _item.name "_em_3d_crystal_entity.length_b" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _item_examples.case 62.4 # save_ # save__em_3d_crystal_entity.length_c _item_description.description " Unit-cell length c in angstroms." # _item.name "_em_3d_crystal_entity.length_c" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _item_examples.case 62.4 # save_ # save__em_3d_crystal_entity.space_group_name _item_description.description " Space group name." # _item.name "_em_3d_crystal_entity.space_group_name" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "P 1" "P 21 21 2" "I 4" "H 3" # save_ # save__em_3d_crystal_entity.space_group_num _item_description.description " Space group number." # _item.name "_em_3d_crystal_entity.space_group_num" _item.category_id em_3d_crystal_entity _item.mandatory_code yes # loop_ _item_range.minimum _item_range.maximum 230 230 1 230 1 1 # _item_type.code int # _item_examples.case 22 # save_ # save_em_2d_crystal_entity _category.description ; Data items in the EM_SYMMETRY_2DX category record 2D crystal symmetry parameters utilized in a 3DEM reconstruction. ; _category.id em_2d_crystal_entity _category.mandatory_code no # loop_ _category_key.name "_em_2d_crystal_entity.id" "_em_2d_crystal_entity.image_processing_id" # loop_ _category_group.id inclusive_group em_group # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_2d_crystal_entity # save_ # save__em_2d_crystal_entity.angle_gamma _item_description.description " Unit-cell angle gamma in degrees." # _item.name "_em_2d_crystal_entity.angle_gamma" _item.category_id em_2d_crystal_entity _item.mandatory_code yes # _item_default.value 90.0 # _item_range.maximum 180.0 _item_range.minimum 0.0 # _item_type.code float # _item_units.code degrees # save_ # save__em_2d_crystal_entity.c_sampling_length _item_description.description " Length used to sample the reciprocal lattice lines in the c-direction." # _item.name "_em_2d_crystal_entity.c_sampling_length" _item.category_id em_2d_crystal_entity _item.mandatory_code no # _pdbx_item.name "_em_2d_crystal_entity.c_sampling_length" _pdbx_item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # save_ # save__em_2d_crystal_entity.image_processing_id _item_description.description " pointer to _em_image_processing.id in the EM_IMAGE_PROCESSING category." # _item.name "_em_2d_crystal_entity.image_processing_id" _item.category_id em_2d_crystal_entity _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_2d_crystal_entity.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_2d_crystal_entity.id _item_description.description " PRIMARY KEY" # _item.name "_em_2d_crystal_entity.id" _item.category_id em_2d_crystal_entity _item.mandatory_code yes # _item_type.code code # save_ # save__em_2d_crystal_entity.entity_assembly_id _item_description.description " Corresponding key in _em_entity_assembly category." # _item.name "_em_2d_crystal_entity.entity_assembly_id" _item.category_id em_2d_crystal_entity _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_em_2d_crystal_entity.entity_assembly_id" # save_ # save__em_2d_crystal_entity.length_a _item_description.description " Unit-cell length a in angstroms." # _item.name "_em_2d_crystal_entity.length_a" _item.category_id em_2d_crystal_entity _item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _item_examples.case 62.4 # save_ # save__em_2d_crystal_entity.length_b _item_description.description " Unit-cell length b in angstroms." # _item.name "_em_2d_crystal_entity.length_b" _item.category_id em_2d_crystal_entity _item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _item_examples.case 62.4 # save_ # save__em_2d_crystal_entity.length_c _item_description.description " Thickness of 2D crystal" # _item.name "_em_2d_crystal_entity.length_c" _item.category_id em_2d_crystal_entity _item.mandatory_code yes # _item_range.maximum . _item_range.minimum 0.0 # _item_type.code float # _item_units.code angstroms # _item_examples.case 62.4 # save_ # save__em_2d_crystal_entity.space_group_name_H-M _item_description.description ; There are 17 plane groups classified as oblique, rectangular, square, and hexagonal. To describe the symmetry of 2D crystals of biological molecules, plane groups are expanded to equivalent noncentrosymmetric space groups. The 2D crystal plane corresponds to the 'ab' plane of the space group. Enumerated space group descriptions include the plane group number in parentheses, the H-M plane group symbol, and the plane group class. ; # _item.name "_em_2d_crystal_entity.space_group_name_H-M" _item.category_id em_2d_crystal_entity _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "P 1" "(1) p1, oblique" "P 2" "(2) p2, oblique" "P 1 2" "(3) pm, rectangular" "P 1 21" "(4) pg, rectangular" "C 1 2" "(5) cm, rectangular" "P 2 2 2" "(6) 2mm, rectangular" "P 2 2 21" "(7) p2mg, rectangular" "P 2 21 21" "(8) p2gg, rectangular" "C 2 2 2" "(9) c2mm, rectangular" "P 4" "(10) p4, square" "P 4 2 2" "(11) p4mm, square" "P 4 21 2" "(12) p4gm, square" "P 3" "(13) p3, hexagonal" "P 3 1 2" "(14) p3m1, hexagonal" "P 3 2 1" "(15) p31m, hexagonal" "P 6" "(16) p6, hexagonal" "P 6 2 2" "(17) p6mm, hexagonal" # save_ # save_em_image_processing _category.description ; Data items in the EM_IMAGE_PROCESSING category record details of the EM image processing procedure. ; _category.id em_image_processing _category.mandatory_code no # loop_ _category_key.name "_em_image_processing.image_recording_id" "_em_image_processing.id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail " Example 1" _category_examples.case ; _em_image_processing.id 1 _em_image_processing.image_recording_id 1 _em_image_processing.details 'The selected images were high-pass filtered and normalized' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_image_processing # save_ # save__em_image_processing.details _item_description.description " Method details." # _item.name "_em_image_processing.details" _item.category_id em_image_processing _item.mandatory_code no # _item_type.code text # _item_examples.case " The selected images were high-pass filtered and normalized" # save_ # save__em_image_processing.id _item_description.description " PRIMARY KEY" # _item.name "_em_image_processing.id" _item.category_id em_image_processing _item.mandatory_code yes # _item_type.code code # save_ # save__em_image_processing.image_recording_id _item_description.description " Foreign key to the EM_IMAGE_RECORDING" # _item.name "_em_image_processing.image_recording_id" _item.category_id em_image_processing _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_image_processing.image_recording_id" _item_linked.parent_name "_em_image_recording.id" # save_ # save_em_particle_selection _category.description ; Data items in this category record details of images from scanned micrographs and the number of particles selected from a scanned set of micrographs. ; _category.id em_particle_selection _category.mandatory_code no # loop_ _category_key.name "_em_particle_selection.id" "_em_particle_selection.image_processing_id" # loop_ _category_group.id inclusive_group em_group # _category_examples.detail ; Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL ; _category_examples.case ; _em_particle_selection.id 1 _em_particle_selection.image_processing_id 1 _em_particle_selection.num_particles_selected 5267 _em_particle_selection.method 'INTERACTIVE' _em_particle_selection.details . ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id em_particle_selection # save_ # save__em_particle_selection.details _item_description.description ; Additional detail such as description of filters used, if selection was manual or automated, and/or template details. ; # _item.name "_em_particle_selection.details" _item.category_id em_particle_selection _item.mandatory_code no # _item_type.code text # _item_examples.case "negative monitor contrast facilitated particle picking" # save_ # save__em_particle_selection.id _item_description.description " PRIMARY KEY" # _item.name "_em_particle_selection.id" _item.category_id em_particle_selection _item.mandatory_code yes # _item_type.code code # save_ # save__em_particle_selection.image_processing_id _item_description.description ; The value of _em_particle_selection.image_processing_id points to the EM_IMAGE_PROCESSING category. ; # _item.name "_em_particle_selection.image_processing_id" _item.category_id em_particle_selection _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_particle_selection.image_processing_id" _item_linked.parent_name "_em_image_processing.id" # save_ # save__em_particle_selection.method _item_description.description " The method used for selecting particles" # _item.name "_em_particle_selection.method" _item.category_id em_particle_selection _item.mandatory_code no # _item_type.code text # _item_examples.case "particles picked interactively from monitor" # _item_related.related_name "_em_2d_projection_selection.method" _item_related.function_code replaces # save_ # save__em_particle_selection.num_particles_selected _item_description.description " The number of particles selected from the projection set of images." # _item.name "_em_particle_selection.num_particles_selected" _item.category_id em_particle_selection _item.mandatory_code no # _item_type.code positive_int # _item_examples.case 840 # _item_related.related_name "_em_2d_projection_selection.num_particles" _item_related.function_code replaces # save_ # save__em_particle_selection.reference_model _item_description.description " Description of reference model used for particle selection" # _item.name "_em_particle_selection.reference_model" _item.category_id em_particle_selection _item.mandatory_code no # _item_type.code text # save_ # save_em_map _category.description ; Data items in the EMD_MAP category record parameters of the CCP4 binary-format map file header (see ftp://ftp.wwpdb.org/pub/emdb/doc/map_format/EMDB_mapFormat_v1.0.pdf), parameters derived from the map header, pixel size, contour level, and annotation details from the depositor. The map is a three-dimensional array of data-values of the same data-type. Important parameters are data-type and array size in three dimensions (i.e. the number of columns, rows and sections). Columns are the fastest changing, followed by rows and sections. ; _category.id em_map _category.mandatory_code no # loop_ _category_key.name "_em_map.id" "_em_map.entry_id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail "Example 1 - based on map entry EMD-5001" _category_examples.case ; _em_map.id 1 _em_map.entry_id 1ABC _em_map.annotation_details 'D7 structure of Groel at 4.2 Angstrom resolution' _em_map.format CCP4 _em_map.size_kb 32002 _em_map.axis_order_fast X _em_map.axis_order_medium Y _em_map.axis_order_slow Z _em_map.cell_alpha 90.0 _em_map.cell_beta 90.0 _em_map.cell_gamma 90.0 _em_map.cell_a 212.0 _em_map.cell_b 212.0 _em_map.cell_c 212.0 _em_map.data_type 'Image stored as Reals' _em_map.dimensions_col 200 _em_map.dimensions_row 200 _em_map.dimensions_sec 200 _em_map.origin_col -100 _em_map.origin_row -100 _em_map.origin_sec -100 _em_map.pixel_spacing_x 1.06 _em_map.pixel_spacing_y 1.06 _em_map.pixel_spacing_z 1.06 _em_map.symmetry_space_group 1 _em_map.spacing_x 200 _em_map.spacing_y 200 _em_map.spacing_z 200 _em_map.statistics_minimum -0.965912 _em_map.statistics_maximum 2.42436 _em_map.statistics_average 0.0668982 _em_map.statistics_std 0.23771 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_map # save_ # save__em_map.annotation_details _item_description.description " map annotation details" # _item.name "_em_map.annotation_details" _item.category_id em_map _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.annotation_details" # save_ # save__em_map.axis_order_fast _item_description.description ; The map axis that corresponds to Columns. (CCP4 HEADER WORD 17 MAPC 1=x, 2=y, 3=z) ; # _item.name "_em_map.axis_order_fast" _item.category_id em_map _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value X Y Z # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.axis_order_fast" # save_ # save__em_map.axis_order_medium _item_description.description ; The map axis that corresponds to Rows. (CCP4 map header word 18 MAPR 1=x, 2=y, 3=z) ; # _item.name "_em_map.axis_order_medium" _item.category_id em_map _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value X Y Z # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.axis_order_medium" # save_ # save__em_map.axis_order_slow _item_description.description ; The map axis that corresponds to Sections. (CCP4 map header word 19 MAPS 1=x, 2=y, 3=z) ; # _item.name "_em_map.axis_order_slow" _item.category_id em_map _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value X Y Z # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.axis_order_slow" # save_ # save__em_map.cell_a _item_description.description ; Map unit cell length parameter a. (CCP4 map header word 11) ; # _item.name "_em_map.cell_a" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_range.maximum . _item_range.minimum 0.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.cell_a" # save_ # save__em_map.cell_b _item_description.description ; Map unit cell length parameter b. (CCP4 map header word 12) ; # _item.name "_em_map.cell_b" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_range.maximum . _item_range.minimum 0.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.cell_b" # save_ # save__em_map.cell_c _item_description.description ; Map unit cell length parameter c. (CCP4 map header word 13) ; # _item.name "_em_map.cell_c" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_range.maximum . _item_range.minimum 0.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.cell_c" # save_ # save__em_map.cell_alpha _item_description.description ; Value of map unit cell angle parameter alpha in degrees. (CCP4 map header word 14) ; # _item.name "_em_map.cell_alpha" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _item_range.maximum 180.0 _item_range.minimum 0.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.cell_alpha" # save_ # save__em_map.cell_beta _item_description.description ; Value of map unit cell angle parameter beta in degrees. (CCP4 map header word 15) ; # _item.name "_em_map.cell_beta" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _item_range.maximum 180.0 _item_range.minimum 0.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.cell_beta" # save_ # save__em_map.cell_gamma _item_description.description ; Value of map unit cell angle parameter gamma in degrees. (CCP4 map header word 16) ; # _item.name "_em_map.cell_gamma" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _item_range.maximum 180.0 _item_range.minimum 0.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.cell_gamma" # save_ # save__em_map.contour_level _item_description.description " recommended contour level for viewing the map" # _item.name "_em_map.contour_level" _item.category_id em_map _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.contour_level" # save_ # save__em_map.contour_level_source _item_description.description " source of the recommended contour level" # _item.name "_em_map.contour_level_source" _item.category_id em_map _item.mandatory_code no # _item_type.code line # _item_examples.case author # loop_ _item_enumeration.value author emdb software # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.contour_level_source" # save_ # save__em_map.data_type _item_description.description ; The map data_type describes the data structure of the map voxels. (CCP4 map header word 4 MODE) EMDB currently holds MODE=0,1,and 2 maps; the majority are MODE=2. MAPS with MODES other than 2 and 0 may not work in CCP4 programs. MODE = 0: 8 bits, density stored as a signed byte (-128 to 127, ISO/IEC 10967) MODE = 1: 16 bits, density stored as a signed integer (-32768 to 32767, ISO/IEC 10967) MODE = 2: 32 bits, density stored as a floating point number (IEEE 754) ; # _item.name "_em_map.data_type" _item.category_id em_map _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "Image stored as signed byte" "Image stored as signed integer (2 bytes)" "Image stored as floating point number (4 bytes)" # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.data_type" # save_ # save__em_map.dimensions_col _item_description.description ; The number of columns in the map. (CCP4 map header word 1 NC) ; # _item.name "_em_map.dimensions_col" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.dimensions_col" # save_ # save__em_map.dimensions_row _item_description.description ; The number of rows in the map. (CCP4 map header word 2 NR) ; # _item.name "_em_map.dimensions_row" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.dimensions_row" # save_ # save__em_map.dimensions_sec _item_description.description ; The number of sections in the map. (CCP4 map header word 3 NS) ; # _item.name "_em_map.dimensions_sec" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.dimensions_sec" # save_ # save__em_map.endian_type _item_description.description " map file endian type" # _item.name "_em_map.endian_type" _item.category_id em_map _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value big little # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.endian_type" # save_ # save__em_map.file _item_description.description " Map file name." # _item.name "_em_map.file" _item.category_id em_map _item.mandatory_code no # _item_type.code line # _item_examples.case emd_5470.map.gz # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.file" # save_ # save__em_map.original_file _item_description.description " Depositiors original map file name." # _item.name "_em_map.original_file" _item.category_id em_map _item.mandatory_code no # _item_type.code line # _item_examples.case emd_5470.map.gz # save_ # save__em_map.format _item_description.description " map format" # _item.name "_em_map.format" _item.category_id em_map _item.mandatory_code yes # _item_type.code code # _item_enumeration.value CCP4 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.format" # save_ # save__em_map.id _item_description.description " PRIMARY KEY" # _item.name "_em_map.id" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.id" # save_ # save__em_map.partition _item_description.description " Identifies the archive file partition number of any map file" # _item.name "_em_map.partition" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.partition" # save_ # save__em_map.entry_id _item_description.description " This data item is a pointer to the ENTRY category." # _item.name "_em_map.entry_id" _item.category_id em_map _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_map.entry_id" _item_linked.parent_name "_entry.id" # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.entry_id" # save_ # save__em_map.label _item_description.description ; text stored in the label field of the CCP4 map header (WORDS 57-256) ; # _item.name "_em_map.label" _item.category_id em_map _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.label" # save_ # save__em_map.limit_col _item_description.description ; The final column position of the map relative to the Cartesian coordinate origin in voxel grid units. (derived = .origin_col + .dimensions_col -1) ; # _item.name "_em_map.limit_col" _item.category_id em_map _item.mandatory_code no # _item_type.code int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.limit_col" # save_ # save__em_map.limit_row _item_description.description ; The final row position of the map relative to the Cartesian coordinate origin in voxel grid units. (derived = .origin_row + .dimensions_row -1) ; # _item.name "_em_map.limit_row" _item.category_id em_map _item.mandatory_code no # _item_type.code int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.limit_row" # save_ # save__em_map.limit_sec _item_description.description ; The final section position of the map relative to the Cartesian coordinate origin in voxel grid units. (derived -- .origin_sec + .dimensions_sec -1) ; # _item.name "_em_map.limit_sec" _item.category_id em_map _item.mandatory_code no # _item_type.code int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.limit_sec" # save_ # save__em_map.origin_col _item_description.description ; The position of the first column of the map relative to the Cartesian coordinate origin in voxel grid units. (CCP4 map header word 5 NCSTART) ; # _item.name "_em_map.origin_col" _item.category_id em_map _item.mandatory_code yes # _item_type.code int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.origin_col" # save_ # save__em_map.origin_row _item_description.description ; The position of the first row of the map relative to the Cartesian coordinate origin in voxel grid units. (CCP4 map header word 6 NRSTART) ; # _item.name "_em_map.origin_row" _item.category_id em_map _item.mandatory_code yes # _item_type.code int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.origin_row" # save_ # save__em_map.origin_sec _item_description.description ; The position of the first section of the map relative to the Cartesian coordinate origin in voxel grid units. (CCP4 map header word 7 NSSTART) ; # _item.name "_em_map.origin_sec" _item.category_id em_map _item.mandatory_code yes # _item_type.code int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.origin_sec" # save_ # save__em_map.pixel_spacing_x _item_description.description " The length in angstroms of one voxel along the X axis." # _item.name "_em_map.pixel_spacing_x" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_map.pixel_spacing_x" 0.1 0.1 "_em_map.pixel_spacing_x" 0.1 5.0 "_em_map.pixel_spacing_x" 5.0 5.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.pixel_spacing_x" # save_ # save__em_map.pixel_spacing_y _item_description.description " The length in angstroms of one voxel along the Y axis." # _item.name "_em_map.pixel_spacing_y" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_map.pixel_spacing_y" 0.1 0.1 "_em_map.pixel_spacing_y" 0.1 5.0 "_em_map.pixel_spacing_y" 5.0 5.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.pixel_spacing_y" # save_ # save__em_map.pixel_spacing_z _item_description.description " The length in angstroms of one voxel along the Z axis." # _item.name "_em_map.pixel_spacing_z" _item.category_id em_map _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_map.pixel_spacing_z" 0.1 0.1 "_em_map.pixel_spacing_z" 0.1 5.0 "_em_map.pixel_spacing_z" 5.0 5.0 # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.pixel_spacing_z" # save_ # save__em_map.size_kb _item_description.description " map storage size in Kilobytes (before compression)" # _item.name "_em_map.size_kb" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.size_kb" # save_ # save__em_map.spacing_x _item_description.description ; The number of intervals per cell repeat in X. (CCP4 map header word 8 NX) ; # _item.name "_em_map.spacing_x" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.spacing_x" # save_ # save__em_map.spacing_y _item_description.description ; The number of intervals per cell repeat in Y. (CCP4 map header word 9 NY) ; # _item.name "_em_map.spacing_y" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.spacing_y" # save_ # save__em_map.spacing_z _item_description.description ; The number of intervals per cell repeat in Z. (CCP4 map header word 10 NZ) ; # _item.name "_em_map.spacing_z" _item.category_id em_map _item.mandatory_code yes # _item_type.code positive_int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.spacing_z" # save_ # save__em_map.statistics_average _item_description.description " Mean (average) density value of the map." # _item.name "_em_map.statistics_average" _item.category_id em_map _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.statistics_average" # save_ # save__em_map.statistics_maximum _item_description.description " Maximum density value of the map." # _item.name "_em_map.statistics_maximum" _item.category_id em_map _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.statistics_maximum" # save_ # save__em_map.statistics_minimum _item_description.description " Minimum density value of the map." # _item.name "_em_map.statistics_minimum" _item.category_id em_map _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.statistics_minimum" # save_ # save__em_map.statistics_std _item_description.description " The standard deviation of the map density values." # _item.name "_em_map.statistics_std" _item.category_id em_map _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.statistics_std" # save_ # save__em_map.symmetry_space_group _item_description.description ; The space group number for the map. The value is 1 unless the sample is crystalline. (CCP4 map header word 23 ISPG) ; # _item.name "_em_map.symmetry_space_group" _item.category_id em_map _item.mandatory_code yes # _item_type.code int # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.symmetry_space_group" # save_ # save__em_map.type _item_description.description " Map type" # _item.name "_em_map.type" _item.category_id em_map _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "primary map" "half map" "additional map" mask "raw map" "FSC half map mask" "FSC map-model mask" "alignment mask" "focused refinement mask" "3D classification map" "focus refinement map" segmentation # _pdbx_item_context.type EMDB_PUBLIC _pdbx_item_context.item_name "_em_map.type" # save_ # save_em_fsc_curve _category.description ; Data items in the EMD_VALIDATION_FSC_CURVE category record details of the Fourier Shell Correlation (FSC) curve file. ; _category.id em_fsc_curve _category.mandatory_code no # _category_key.name "_em_fsc_curve.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail " Example 1" _category_examples.case ; _em_fsc_curve.id 1 _em_fsc_curve.file 'fsc_curve.txt' ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_fsc_curve # save_ # save__em_fsc_curve.details _item_description.description " Details about the FSC file." # _item.name "_em_fsc_curve.details" _item.category_id em_fsc_curve _item.mandatory_code no # _item_type.code text # save_ # save__em_fsc_curve.file _item_description.description " FSC file name." # _item.name "_em_fsc_curve.file" _item.category_id em_fsc_curve _item.mandatory_code no # _item_type.code line # _item_examples.case emd-5470-fsc.txt # save_ # save__em_fsc_curve.id _item_description.description " PRIMARY KEY" # _item.name "_em_fsc_curve.id" _item.category_id em_fsc_curve _item.mandatory_code yes # _item_type.code code # save_ # save_em_interpret_figure _category.description " Listing of all layer line files associated with the EM entry" _category.id em_interpret_figure _category.mandatory_code no # _category_key.name "_em_interpret_figure.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail " Example 1" _category_examples.case ; _em_interpret_figure.id 1 _em_interpret_figure.file 'emd-1234.png' _em_interpret_figure.details . ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_interpret_figure # save_ # save__em_interpret_figure.details _item_description.description " Details about the image file." # _item.name "_em_interpret_figure.details" _item.category_id em_interpret_figure _item.mandatory_code no # _item_type.code text # save_ # save__em_interpret_figure.file _item_description.description " The name of the image file associated with the map entry" # _item.name "_em_interpret_figure.file" _item.category_id em_interpret_figure _item.mandatory_code yes # _item_type.code line # save_ # save__em_interpret_figure.id _item_description.description " PRIMARY KEY" # _item.name "_em_interpret_figure.id" _item.category_id em_interpret_figure _item.mandatory_code yes # _item_type.code code # save_ # save_em_layer_lines _category.description " Listing of all layer line files associated with the EM entry" _category.id em_layer_lines _category.mandatory_code no # loop_ _category_key.name "_em_layer_lines.id" "_em_layer_lines.experiment_id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail " Example 1" _category_examples.case ; _em_layer_lines.experiment_id 1 _em_layer_lines.id 1 _em_layer_lines.file 'emd-1234-sf.cif' _em_layer_lines.details . ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_layer_lines # save_ # save__em_layer_lines.details _item_description.description " Details about the layer line file." # _item.name "_em_layer_lines.details" _item.category_id em_layer_lines _item.mandatory_code no # _item_type.code text # save_ # save__em_layer_lines.experiment_id _item_description.description " This data item is a pointer to the EM EXPERIMENT category." # _item.name "_em_layer_lines.experiment_id" _item.category_id em_layer_lines _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_layer_lines.experiment_id" _item_linked.parent_name "_em_experiment.id" # save_ # save__em_layer_lines.file _item_description.description " The name of the layer line file associated with the map entry" # _item.name "_em_layer_lines.file" _item.category_id em_layer_lines _item.mandatory_code yes # _item_type.code line # save_ # save__em_layer_lines.id _item_description.description " PRIMARY KEY" # _item.name "_em_layer_lines.id" _item.category_id em_layer_lines _item.mandatory_code yes # _item_type.code code # save_ # save_em_structure_factors _category.description " Listing of all structure factor files associated with the EM entry" _category.id em_structure_factors _category.mandatory_code no # loop_ _category_key.name "_em_structure_factors.id" "_em_structure_factors.experiment_id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail " Example 1" _category_examples.case ; _em_structure_factors.experiment_id 1 _em_structure_factors.id 1 _em_structure_factors.file 'emd-1234-sf.cif' _em_structure_factors.details . ; # _pdbx_category_context.type WWPDB_LOCAL,EMDB_PUBLIC _pdbx_category_context.category_id em_structure_factors # save_ # save__em_structure_factors.details _item_description.description " Details about the structure factor file." # _item.name "_em_structure_factors.details" _item.category_id em_structure_factors _item.mandatory_code no # _item_type.code text # save_ # save__em_structure_factors.experiment_id _item_description.description " This data item is a pointer to the EM EXPERIMENT category." # _item.name "_em_structure_factors.experiment_id" _item.category_id em_structure_factors _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_structure_factors.experiment_id" _item_linked.parent_name "_em_experiment.id" # save_ # save__em_structure_factors.file _item_description.description " The name of the structure factor file associated with the map entry" # _item.name "_em_structure_factors.file" _item.category_id em_structure_factors _item.mandatory_code yes # _item_type.code line # save_ # save__em_structure_factors.id _item_description.description " PRIMARY KEY" # _item.name "_em_structure_factors.id" _item.category_id em_structure_factors _item.mandatory_code yes # _item_type.code code # save_ # save_em_depositor_info _category.description ; Data items in the EM_DEPOSITOR INFO category record parameters for EM depositions that are provided by the depositor ; _category.id em_depositor_info _category.mandatory_code no # _category_key.name "_em_depositor_info.entry_id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail "Example 1" _category_examples.case ; _em_depositor_info.entry_id D_10005049 _em_depositor_info.em_method_selection yes _em_depositor_info.molecular_description_flag yes ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_depositor_info # save_ # save__em_depositor_info.entry_id _item_description.description " This data item is a pointer to the ENTRY category." # _item.name "_em_depositor_info.entry_id" _item.category_id em_depositor_info _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_depositor_info.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_depositor_info.em_method_selection _item_description.description " The selected EM experimental method." # _item.name "_em_depositor_info.em_method_selection" _item.category_id em_depositor_info _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value Helical "Single particle" "Subtomogram averaging" Tomography "Electron Diffraction" # save_ # save__em_depositor_info.molecular_description_flag _item_description.description " Records whether molecular/polymer entities of the EM sample will be described." # _item.name "_em_depositor_info.molecular_description_flag" _item.category_id em_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value yes no # save_ # save_em_map_depositor_info _category.description ; Data items in the EM_MAP_DEPOSITOR INFO category record map parameters that are provided by the depositor ; _category.id em_map_depositor_info _category.mandatory_code no # loop_ _category_key.name "_em_map_depositor_info.entry_id" "_em_map_depositor_info.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail "Example 1 - based on map entry EMD-5001" _category_examples.case ; _em_map_depositor_info.entry_id D_10005049 _em_map_depositor_info.id 1 _em_map_depositor_info.experiment_id . _em_map_depositor_info.map_type primary _em_map_depositor_info.upload_file_name GroelD7.mrc.gz _em_map_depositor_info.upload_format CCP4/MRC _em_map_depositor_info.annotation_details 'D7 structure of Groel at 4.2 Angstrom resolution' _em_map_depositor_info.contour_level 5.0 _em_map_depositor_info.pixel_spacing_x 1.06 _em_map_depositor_info.pixel_spacing_y 1.06 _em_map_depositor_info.pixel_spacing_z 1.06 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_map_depositor_info # save_ # save__em_map_depositor_info.entry_id _item_description.description " This data item is a pointer to the ENTRY category." # _item.name "_em_map_depositor_info.entry_id" _item.category_id em_map_depositor_info _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_em_map_depositor_info.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__em_map_depositor_info.experiment_id _item_description.description " This data item optionally associates a map with a data item in the EM_EXPERIMENT category." # _item.name "_em_map_depositor_info.experiment_id" _item.category_id em_map_depositor_info _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_map_depositor_info.experiment_id" _item_linked.parent_name "_em_experiment.id" # save_ # save__em_map_depositor_info.id _item_description.description " Unique identifier for each map listed." # _item.name "_em_map_depositor_info.id" _item.category_id em_map_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__em_map_depositor_info.map_type _item_description.description " Primary map or additional map classification." # _item.name "_em_map_depositor_info.map_type" _item.category_id em_map_depositor_info _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value primary additional # save_ # save__em_map_depositor_info.upload_file_name _item_description.description " The name of a file containing the map." # _item.name "_em_map_depositor_info.upload_file_name" _item.category_id em_map_depositor_info _item.mandatory_code yes # _item_type.code line # save_ # save__em_map_depositor_info.upload_format _item_description.description " map format" # _item.name "_em_map_depositor_info.upload_format" _item.category_id em_map_depositor_info _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value CCP4/MRC SPIDER # save_ # save__em_map_depositor_info.contour_level _item_description.description " recommended contour level for viewing the map" # _item.name "_em_map_depositor_info.contour_level" _item.category_id em_map_depositor_info _item.mandatory_code no # _item_type.code float # save_ # save__em_map_depositor_info.annotation_details _item_description.description " map annotation details" # _item.name "_em_map_depositor_info.annotation_details" _item.category_id em_map_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save__em_map_depositor_info.pixel_spacing_x _item_description.description " The length in angstroms of one voxel along the X axis." # _item.name "_em_map_depositor_info.pixel_spacing_x" _item.category_id em_map_depositor_info _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_map_depositor_info.pixel_spacing_x" 0.1 0.1 "_em_map_depositor_info.pixel_spacing_x" 0.1 5.0 "_em_map_depositor_info.pixel_spacing_x" 5.0 5.0 # save_ # save__em_map_depositor_info.pixel_spacing_y _item_description.description " The length in angstroms of one voxel along the Y axis." # _item.name "_em_map_depositor_info.pixel_spacing_y" _item.category_id em_map_depositor_info _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_map_depositor_info.pixel_spacing_y" 0.1 0.1 "_em_map_depositor_info.pixel_spacing_y" 0.1 5.0 "_em_map_depositor_info.pixel_spacing_y" 5.0 5.0 # save_ # save__em_map_depositor_info.pixel_spacing_z _item_description.description " The length in angstroms of one voxel along the Z axis." # _item.name "_em_map_depositor_info.pixel_spacing_z" _item.category_id em_map_depositor_info _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_map_depositor_info.pixel_spacing_z" 0.1 0.1 "_em_map_depositor_info.pixel_spacing_z" 0.1 5.0 "_em_map_depositor_info.pixel_spacing_z" 5.0 5.0 # save_ # save_em_mask_depositor_info _category.description ; Data items in the EM_MASK_DEPOSITOR_INFO category record mask parameters that are provided by the depositor ; _category.id em_mask_depositor_info _category.mandatory_code no # _category_key.name "_em_mask_depositor_info.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail "Example 1 - based on map entry EMD-5001" _category_examples.case ; _em_mask_depositor_info.id 1 _em_mask_depositor_info.upload_file_name GroelD7.mrc.gz _em_mask_depositor_info.upload_format CCP4/MRC _em_mask_depositor_info.annotation_details 'D7 structure of Groel at 4.2 Angstrom resolution' _em_mask_depositor_info.contour_level 5.0 _em_mask_depositor_info.pixel_spacing_x 1.06 _em_mask_depositor_info.pixel_spacing_y 1.06 _em_mask_depositor_info.pixel_spacing_z 1.06 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_mask_depositor_info # save_ # save__em_mask_depositor_info.id _item_description.description " Unique identifier for each map listed." # _item.name "_em_mask_depositor_info.id" _item.category_id em_mask_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__em_mask_depositor_info.upload_file_name _item_description.description " The name of a file containing the map." # _item.name "_em_mask_depositor_info.upload_file_name" _item.category_id em_mask_depositor_info _item.mandatory_code yes # _item_type.code line # save_ # save__em_mask_depositor_info.upload_format _item_description.description " map format" # _item.name "_em_mask_depositor_info.upload_format" _item.category_id em_mask_depositor_info _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value CCP4/MRC SPIDER # save_ # save__em_mask_depositor_info.contour_level _item_description.description " recommended contour level for viewing the map" # _item.name "_em_mask_depositor_info.contour_level" _item.category_id em_mask_depositor_info _item.mandatory_code no # _item_type.code float # save_ # save__em_mask_depositor_info.annotation_details _item_description.description " map annotation details" # _item.name "_em_mask_depositor_info.annotation_details" _item.category_id em_mask_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save__em_mask_depositor_info.pixel_spacing_x _item_description.description " The length in angstroms of one voxel along the X axis." # _item.name "_em_mask_depositor_info.pixel_spacing_x" _item.category_id em_mask_depositor_info _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_mask_depositor_info.pixel_spacing_x" 0.1 0.1 "_em_mask_depositor_info.pixel_spacing_x" 0.1 5.0 "_em_mask_depositor_info.pixel_spacing_x" 5.0 5.0 # save_ # save__em_mask_depositor_info.pixel_spacing_y _item_description.description " The length in angstroms of one voxel along the Y axis." # _item.name "_em_mask_depositor_info.pixel_spacing_y" _item.category_id em_mask_depositor_info _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_mask_depositor_info.pixel_spacing_y" 0.1 0.1 "_em_mask_depositor_info.pixel_spacing_y" 0.1 5.0 "_em_mask_depositor_info.pixel_spacing_y" 5.0 5.0 # save_ # save__em_mask_depositor_info.pixel_spacing_z _item_description.description " The length in angstroms of one voxel along the Z axis." # _item.name "_em_mask_depositor_info.pixel_spacing_z" _item.category_id em_mask_depositor_info _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_em_mask_depositor_info.pixel_spacing_z" 0.1 0.1 "_em_mask_depositor_info.pixel_spacing_z" 0.1 5.0 "_em_mask_depositor_info.pixel_spacing_z" 5.0 5.0 # save_ # save_em_figure_depositor_info _category.description " Listing of image files (figures) associated with an EMDB entry" _category.id em_figure_depositor_info _category.mandatory_code no # _category_key.name "_em_figure_depositor_info.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail " Example 1" _category_examples.case ; _em_figure_depositor_info.experiment_id 1 _em_figure_depositor_info.id 1 _em_figure_depositor_info.upload_file_name 'groel-chimera-image.png' _em_figure_depositor_info.details . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_figure_depositor_info # save_ # save__em_figure_depositor_info.id _item_description.description " This data item is the unique identifier for an image file." # _item.name "_em_figure_depositor_info.id" _item.category_id em_figure_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__em_figure_depositor_info.experiment_id _item_description.description " This data item optionally associates an image (figure) with an experiment." # _item.name "_em_figure_depositor_info.experiment_id" _item.category_id em_figure_depositor_info _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_figure_depositor_info.experiment_id" _item_linked.parent_name "_em_experiment.id" # save_ # save__em_figure_depositor_info.upload_file_name _item_description.description " The name of the image file associated with the map entry" # _item.name "_em_figure_depositor_info.upload_file_name" _item.category_id em_figure_depositor_info _item.mandatory_code yes # _item_type.code line # save_ # save__em_figure_depositor_info.details _item_description.description " Details about the image file." # _item.name "_em_figure_depositor_info.details" _item.category_id em_figure_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save_em_layer_lines_depositor_info _category.description " Listing of layer line files associated with the EM entry" _category.id em_layer_lines_depositor_info _category.mandatory_code no # _category_key.name "_em_layer_lines_depositor_info.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail " Example 1" _category_examples.case ; _em_layer_lines_depositor_info.experiment_id 1 _em_layer_lines_depositor_info.id 1 _em_layer_lines_depositor_info.upload_file_name 'emd-1234-ll.cif' _em_layer_lines_depositor_info.details . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_layer_lines_depositor_info # save_ # save__em_layer_lines_depositor_info.id _item_description.description " This data item is the unique identifier for the layer line file." # _item.name "_em_layer_lines_depositor_info.id" _item.category_id em_layer_lines_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__em_layer_lines_depositor_info.experiment_id _item_description.description " This data item is a pointer to the EMD_STRUCT category." # _item.name "_em_layer_lines_depositor_info.experiment_id" _item.category_id em_layer_lines_depositor_info _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_layer_lines_depositor_info.experiment_id" _item_linked.parent_name "_em_experiment.id" # save_ # save__em_layer_lines_depositor_info.upload_file_name _item_description.description " The name of the layer line file associated with the map entry" # _item.name "_em_layer_lines_depositor_info.upload_file_name" _item.category_id em_layer_lines_depositor_info _item.mandatory_code yes # _item_type.code line # save_ # save__em_layer_lines_depositor_info.details _item_description.description " Details about the layer line file." # _item.name "_em_layer_lines_depositor_info.details" _item.category_id em_layer_lines_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save_em_structure_factors_depositor_info _category.description " Structure factor files associated with the EM entry" _category.id em_structure_factors_depositor_info _category.mandatory_code no # _category_key.name "_em_structure_factors_depositor_info.id" # loop_ _category_group.id inclusive_group emdb_admin_group # _category_examples.detail " Example 1" _category_examples.case ; _em_structure_factors_depositor_info.experiment_id 1 _em_structure_factors_depositor_info.id 1 _em_structure_factors_depositor_info.upload_file_name 'emd-1234-sf.cif' _em_structure_factors_depositor_info.details . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id em_structure_factors_depositor_info # save_ # save__em_structure_factors_depositor_info.id _item_description.description " This data item is the unique identifier for the structure factor file." # _item.name "_em_structure_factors_depositor_info.id" _item.category_id em_structure_factors_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__em_structure_factors_depositor_info.experiment_id _item_description.description " This data item is an optional pointer to the EM_EXPERIMENT category." # _item.name "_em_structure_factors_depositor_info.experiment_id" _item.category_id em_structure_factors_depositor_info _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_em_structure_factors_depositor_info.experiment_id" _item_linked.parent_name "_em_experiment.id" # save_ # save__em_structure_factors_depositor_info.upload_file_name _item_description.description " The name of the structure factor file associated with the map entry" # _item.name "_em_structure_factors_depositor_info.upload_file_name" _item.category_id em_structure_factors_depositor_info _item.mandatory_code yes # _item_type.code line # save_ # save__em_structure_factors_depositor_info.details _item_description.description " Details about the structure factor file." # _item.name "_em_structure_factors_depositor_info.details" _item.category_id em_structure_factors_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_nmr_refine.software_ordinal _item_description.description " Pointer to _software.ordinal" # _item.name "_pdbx_nmr_refine.software_ordinal" _item.category_id pdbx_nmr_refine _item.mandatory_code yes # _item_type.code int # _pdbx_item_description.name "_pdbx_nmr_refine.software_ordinal" _pdbx_item_description.description "Previously specified software type used for refinement of the structure." # save_ # save__pdbx_nmr_software.details _item_description.description ; Text description of the software. ; # _item.name "_pdbx_nmr_software.details" _item.category_id pdbx_nmr_software _item.mandatory_code no # _item_type.code text # _pdbx_item_description.name "_pdbx_nmr_software.details" _pdbx_item_description.description "Further description of the software and procedure." # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_software.details" # save_ # save__pdbx_nmr_exptl_sample.concentration_err _item_description.description ; Estimate for the standard error associated with the concentration value of the sample component. ; # _item.name "_pdbx_nmr_exptl_sample.concentration_err" _item.category_id pdbx_nmr_exptl_sample _item.mandatory_code no # _item_type.code float # _item_range.minimum 0 _item_range.maximum . # _item_examples.case ; 0.2 ; # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_exptl_sample.concentration_err" # save_ # save__pdbx_nmr_spectrometer.name _item_description.description ; A label that uniquely identifies the NMR spectrometer from other spectrometers listed in the entry. ; # _item.name "_pdbx_nmr_spectrometer.name" _item.category_id pdbx_nmr_spectrometer _item.mandatory_code no # _item_type.code line # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_spectrometer.name" # save_ # save__pdbx_nmr_spectral_dim.sweep_width_units _item_description.description ; The units for the sweep width value (Hz or ppm) ; # _item.name "_pdbx_nmr_spectral_dim.sweep_width_units" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Hz Hertz ppm "parts per million" # loop_ _item_examples.case Hz ppm # save_ # save__pdbx_nmr_spectral_dim.center_frequency_offset _item_description.description ; The center frequency offset for the spectral dimension specified. ; # _item.name "_pdbx_nmr_spectral_dim.center_frequency_offset" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code float # _item_examples.case ; 4.76 ; # save_ # save__pdbx_nmr_spectral_dim.under_sampling_type _item_description.description ; The type of spectral folding/aliasing that was used or occurred when the spectrum was collected. ; # _item.name "_pdbx_nmr_spectral_dim.under_sampling_type" _item.category_id pdbx_nmr_spectral_dim _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail aliased "Under sampling that results in observed peaks that have circular chemical shift offsets" folded "Under sampling that results in observed peaks that have chemical shift offsets that are folded relative to the left or right edge of the spectral window" "not observed" "Neither aliased nor folded peaks were observed" # loop_ _item_examples.case aliased folded "not observed" # save_ # save__pdbx_nmr_chem_shift_software.software_label _item_description.description ; Name given to the software. The name should match the name provided when the software was described in the software category. ; # _item.name "_pdbx_nmr_chem_shift_software.software_label" _item.category_id pdbx_nmr_chem_shift_software _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_chem_shift_software.software_label" # save_ # save__pdbx_database_status.auth_req_rel_date _item_description.description ; The release date requested by the depositor. This is used when the depositor has provided the release hold date expiration or a one year hold interval. ; # _item.name "_pdbx_database_status.auth_req_rel_date" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 2016-02-29 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.auth_req_rel_date" # save_ # save__pdbx_contact_author.identifier_ORCID _item_description.description " The Open Researcher and Contributor ID (ORCID)." # _item.name "_pdbx_contact_author.identifier_ORCID" _item.category_id pdbx_contact_author _item.mandatory_code no # _pdbx_item.name "_pdbx_contact_author.identifier_ORCID" _pdbx_item.mandatory_code yes # _item_type.code orcid_id # _item_examples.case 0000-0002-6681-547X # save_ # save__entity_poly.pdbx_sequence_evidence_code _item_description.description " Evidence for the assignment of the polymer sequence." # _item.name "_entity_poly.pdbx_sequence_evidence_code" _item.category_id entity_poly _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "depositor provided" . "derived from coordinates" . # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_sequence_evidence_code" # save_ # save_pdbx_seq_map_depositor_info _category.description ; Data items in the PDBX_SEQ_MAP_DEPOSITOR_INFO record the details about the mapping sample and coordinate sequences. ; _category.id pdbx_seq_map_depositor_info _category.mandatory_code no # loop_ _category_key.name "_pdbx_seq_map_depositor_info.entity_id" "_pdbx_seq_map_depositor_info.auth_asym_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_seq_map_depositor_info.entity_id _pdbx_seq_map_depositor_info.auth_asym_id _pdbx_seq_map_depositor_info.one_letter_code _pdbx_seq_map_depositor_info.one_letter_code_mod 1 A 'AAAAAAAAAAAAAAAAA' 'AAAAAAAAAAAAAAAAA' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_seq_map_depositor_info # save_ # save__pdbx_seq_map_depositor_info.entity_id _item_description.description " This data item is a pointer to _entity_poly.entity_id in the ENTITY_POLY category." # _item.name "_pdbx_seq_map_depositor_info.entity_id" _item.category_id pdbx_seq_map_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_seq_map_depositor_info.auth_asym_id _item_description.description " This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category." # _item.name "_pdbx_seq_map_depositor_info.auth_asym_id" _item.category_id pdbx_seq_map_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_seq_map_depositor_info.one_letter_code _item_description.description " Coordinate sequence expressed as string of one-letter residue codes." # _item.name "_pdbx_seq_map_depositor_info.one_letter_code" _item.category_id pdbx_seq_map_depositor_info _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_seq_map_depositor_info.one_letter_code_mod _item_description.description ; Coordinate sequence expressed as string of one-letter residue codes with nonstandard residues expressed as 3-letter codes in parentheses. ; # _item.name "_pdbx_seq_map_depositor_info.one_letter_code_mod" _item.category_id pdbx_seq_map_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_chem_comp_depositor_info _category.description ; Data items in the PDBX_CHEM_COMP_DEPOSITOR_INFO category record additional details provided by depositors about deposited chemical components. ; _category.id pdbx_chem_comp_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_chem_comp_depositor_info.ordinal" # loop_ _category_group.id inclusive_group chem_comp_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_depositor_info.ordinal _pdbx_chem_comp_depositor_info.comp_id _pdbx_chem_comp_depositor_info.name _pdbx_chem_comp_depositor_info.formula _pdbx_chem_comp_depositor_info.descriptor _pdbx_chem_comp_depositor_info.descriptor_type _pdbx_chem_comp_depositor_info.alt_comp_id 1 GNC "N-acetyl-beta-D-glucosamine" "C8 H15 N O6" "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O" SMILES . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_chem_comp_depositor_info # save_ # save__pdbx_chem_comp_depositor_info.ordinal _item_description.description " Ordinal index for this category." # _item.name "_pdbx_chem_comp_depositor_info.ordinal" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_depositor_info.comp_id _item_description.description " The chemical component identifier used by the depositor to represent this component." # _item.name "_pdbx_chem_comp_depositor_info.comp_id" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code yes # _item_type.code ucode # _pdbx_item_description.name "_pdbx_chem_comp_depositor_info.comp_id" _pdbx_item_description.description "Enter a three-letter code for the ligand from the wwPDB Chemical Component Dictionary, if known. Example: BEZ" # save_ # save__pdbx_chem_comp_depositor_info.alt_comp_id _item_description.description " The alternate chemical component identifier matching the deposited chemical component." # _item.name "_pdbx_chem_comp_depositor_info.alt_comp_id" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code ucode # save_ # save__pdbx_chem_comp_depositor_info.name _item_description.description " The chemical name of the component." # _item.name "_pdbx_chem_comp_depositor_info.name" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case alanine valine adenine cytosine # _pdbx_item_description.name "_pdbx_chem_comp_depositor_info.name" _pdbx_item_description.description "Enter chemical name of the ligand (systematic or trivial). If the ligand underwent a chemical reaction, enter a name for the starting material. Example: Benzoic Acid" # save_ # save__pdbx_chem_comp_depositor_info.formula _item_description.description ; The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. ; # _item.name "_pdbx_chem_comp_depositor_info.formula" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code text # _item_examples.case "C18 H19 N7 O8 S" # _pdbx_item_description.name "_pdbx_chem_comp_depositor_info.formula" _pdbx_item_description.description "Enter chemical formula of the complete ligand including unobserved atoms and those leaving due to a chemical reaction. Example: C7 H6 O2" # save_ # save__pdbx_chem_comp_depositor_info.type _item_description.description " This data item contains the chemical component type." # _item.name "_pdbx_chem_comp_depositor_info.type" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code line # _pdbx_item_description.name "_pdbx_chem_comp_depositor_info.type" _pdbx_item_description.description "Chemical features/characteristics of the ligand (peptide-like molecule, carbohydrate, etc.)" # loop_ _item_enumeration.value _item_enumeration.detail "D-peptide linking" . "L-peptide linking" . "DNA linking" . "RNA linking" . "L-RNA linking" . "L-DNA linking" . saccharide . non-polymer . "peptide linking" . peptide-like . other . # save_ # save__pdbx_chem_comp_depositor_info.descriptor _item_description.description ; This data item contains the descriptor value for this component. ; # _item.name "_pdbx_chem_comp_depositor_info.descriptor" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code text # _pdbx_item_description.name "_pdbx_chem_comp_depositor_info.descriptor" _pdbx_item_description.description "Provide a SMILES string. A SMILES string is a way to represent a 2D molecular graph as a 1D string." # save_ # save__pdbx_chem_comp_depositor_info.descriptor_type _item_description.description " This data item contains the descriptor type." # _item.name "_pdbx_chem_comp_depositor_info.descriptor_type" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value _item_enumeration.detail SMILES "SMILES descriptor" InChI "InChI descriptor" InChIKey "InChI descriptor- hash key form" # save_ # save__pdbx_chem_comp_depositor_info.in_dictionary_flag _item_description.description " A flag to indicate if the chemical component is defined in the chemical component dictionary." # _item.name "_pdbx_chem_comp_depositor_info.in_dictionary_flag" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_chem_comp_depositor_info.details _item_description.description ; This data item contains additional details about this component. ; # _item.name "_pdbx_chem_comp_depositor_info.details" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_chem_comp_depositor_info.upload_file_name _item_description.description ; The filename of an uploaded description of a component component. ; # _item.name "_pdbx_chem_comp_depositor_info.upload_file_name" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_chem_comp_depositor_info.upload_file_type _item_description.description ; The type of an uploaded description of a component component. ; # _item.name "_pdbx_chem_comp_depositor_info.upload_file_type" _item.category_id pdbx_chem_comp_depositor_info _item.mandatory_code no # _item_type.code code # save_ # save_pdbx_struct_ref_seq_depositor_info _category.description ; Data items in the PDBX_STRUCT_REF_SEQ_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory STRUCT_REF_SEQ. ; _category.id pdbx_struct_ref_seq_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_struct_ref_seq_depositor_info.ref_id" # loop_ _category_group.id inclusive_group pdbx_group struct_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_ref_seq_depositor_info.ref_id 1 _pdbx_struct_ref_seq_depositor_info.entity_id 1 _pdbx_struct_ref_seq_depositor_info.db_align_beg 18 _pdbx_struct_ref_seq_depositor_info.db_align_end 276 _pdbx_struct_ref_seq_depositor_info.db_code . _pdbx_struct_ref_seq_depositor_info.db_name . _pdbx_struct_ref_seq_depositor_info.db_accession . _pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code . _pdbx_struct_ref_seq_depositor_info.seq_align_begin . _pdbx_struct_ref_seq_depositor_info.seq_align_end . _pdbx_struct_ref_seq_depositor_info.details . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_ref_seq_depositor_info # save_ # save__pdbx_struct_ref_seq_depositor_info.ref_id _item_description.description " This data item is a unique identifier for reference sequence information." # _item.name "_pdbx_struct_ref_seq_depositor_info.ref_id" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_ref_seq_depositor_info.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_struct_ref_seq_depositor_info.entity_id" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_ref_seq_depositor_info.db_align_beg _item_description.description ; The sequence position in the referenced database entry at which the alignment begins. ; # _item.name "_pdbx_struct_ref_seq_depositor_info.db_align_beg" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__pdbx_struct_ref_seq_depositor_info.db_align_end _item_description.description ; The sequence position in the referenced database entry at which the alignment ends. ; # _item.name "_pdbx_struct_ref_seq_depositor_info.db_align_end" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # save_ # save__pdbx_struct_ref_seq_depositor_info.details _item_description.description " A description of special aspects of the sequence alignment." # _item.name "_pdbx_struct_ref_seq_depositor_info.details" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_ref_seq_depositor_info.db_accession _item_description.description " Accession code of the reference database." # _item.name "_pdbx_struct_ref_seq_depositor_info.db_accession" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # _item_type.code code # _item_examples.case P07617 # save_ # save__pdbx_struct_ref_seq_depositor_info.db_code _item_description.description ; The code for this entity or biological unit or for a closely related entity or biological unit in the named database. ; # _item.name "_pdbx_struct_ref_seq_depositor_info.db_code" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 1ABC ABCDEF # save_ # save__pdbx_struct_ref_seq_depositor_info.db_name _item_description.description ; The name of the database containing reference information about this entity or biological unit. ; # _item.name "_pdbx_struct_ref_seq_depositor_info.db_name" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case UNP GB # loop_ _pdbx_item_enumeration.value _pdbx_item_enumeration.detail UNP UniProt GB Genbank # save_ # save__pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code _item_description.description ; Database chemical sequence expressed as string of one-letter residue codes. ; # _item.name "_pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # _item_type.code text # _item_examples.case ; A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other ; # _pdbx_item_examples.name "_pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code" _pdbx_item_examples.case "HHHH(MSE)AKQRSG or AUCGGAAU'" _pdbx_item_examples.detail . # _pdbx_item_type.name "_pdbx_struct_ref_seq_depositor_info.db_seq_one_letter_code" _pdbx_item_type.code sequence_dep # save_ # save__pdbx_struct_ref_seq_depositor_info.seq_align_begin _item_description.description ; Beginning index in the author provided chemical sequence. ; # _item.name "_pdbx_struct_ref_seq_depositor_info.seq_align_begin" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_struct_ref_seq_depositor_info.seq_align_end _item_description.description ; Ending index in the author provided chemical sequence. ; # _item.name "_pdbx_struct_ref_seq_depositor_info.seq_align_end" _item.category_id pdbx_struct_ref_seq_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 201 451 # save_ # save_pdbx_struct_ref_seq_dif_depositor_info _category.description ; Data items in the PDBX_STRUCT_REF_SEQ_DIF_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory STRUCT_REF_SEQ_DIF. ; _category.id pdbx_struct_ref_seq_dif_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_struct_ref_seq_dif_depositor_info.ordinal" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_ref_seq_dif_depositor_info.ordinal 1 _pdbx_struct_ref_seq_dif_depositor_info.ref_id 1 _pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id 181 _pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id ALA _pdbx_struct_ref_seq_dif_depositor_info.db_mon_id GLU _pdbx_struct_ref_seq_dif_depositor_info.db_seq_id 301 _pdbx_struct_ref_seq_dif_depositor_info.details . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_ref_seq_dif_depositor_info # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.ordinal _item_description.description " Ordinal index for this category." # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.ordinal" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.ref_id _item_description.description ; This data item is a pointer to _struct_ref_seq.ref_id in the STRUCT_REF_SEQ_DEPOSITOR_INFO category. ; # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.ref_id" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.entity_id" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.db_mon_id _item_description.description ; The monomer type found at this position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.db_mon_id" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code ucode # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.db_seq_id _item_description.description ; The monomer position in the referenced database entry. ; # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.db_seq_id" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.details _item_description.description ; A description of special aspects of the point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. ; # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.details" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id _item_description.description ; The monomer type found at this position in the sequence of the entity or biological unit provided by the depositor. ; # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.auth_mon_id" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code ucode # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id _item_description.description " The monomer position in the author provided sequence." # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.auth_seq_id" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.db_accession _item_description.description " Accession code of the reference database." # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.db_accession" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code code # _item_examples.case P07617 # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.db_code _item_description.description ; The code for this entity or biological unit or for a closely related entity or biological unit in the named database. ; # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.db_code" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 1ABC ABCDEF # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.db_name _item_description.description ; The name of the database containing reference information about this entity or biological unit. ; # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.db_name" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case PDB UniProt Genbank # save_ # save__pdbx_struct_ref_seq_dif_depositor_info.annotation _item_description.description " The description of the sequence difference." # _item.name "_pdbx_struct_ref_seq_dif_depositor_info.annotation" _item.category_id pdbx_struct_ref_seq_dif_depositor_info _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value "engineered mutation" "cloning artifact" variant "expression tag" insertion deletion microheterogeneity chromophore linker conflict acetylation amidation "initiating methionine" # save_ # save_pdbx_struct_assembly_prop_depositor_info _category.description ; Data items in the PDBX_STRUCT_ASSEMBLY_PROP_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_ASSEMBLY_PROP. ; _category.id pdbx_struct_assembly_prop_depositor_info _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_assembly_prop_depositor_info.type" "_pdbx_struct_assembly_prop_depositor_info.biol_id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_assembly_prop_depositor_info.biol_id 1 _pdbx_struct_assembly_prop_depositor_info.type ABSA _pdbx_struct_assembly_prop_depositor_info.value 1456.7 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_assembly_prop_depositor_info # save_ # save__pdbx_struct_assembly_prop_depositor_info.biol_id _item_description.description " The identifier for the assembly used in category STRUCT_BIOL." # _item.name "_pdbx_struct_assembly_prop_depositor_info.biol_id" _item.category_id pdbx_struct_assembly_prop_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_assembly_prop_depositor_info.type _item_description.description " The property type for the assembly." # _item.name "_pdbx_struct_assembly_prop_depositor_info.type" _item.category_id pdbx_struct_assembly_prop_depositor_info _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "ABSA (A^2)" "SSA (A^2)" MORE # save_ # save__pdbx_struct_assembly_prop_depositor_info.value _item_description.description " The value of the assembly property." # _item.name "_pdbx_struct_assembly_prop_depositor_info.value" _item.category_id pdbx_struct_assembly_prop_depositor_info _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_struct_assembly_prop_depositor_info.details _item_description.description " Additional details about this assembly property." # _item.name "_pdbx_struct_assembly_prop_depositor_info.details" _item.category_id pdbx_struct_assembly_prop_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_struct_assembly_depositor_info _category.description ; Data items in the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_ASSEMBLY. ; _category.id pdbx_struct_assembly_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_struct_assembly_depositor_info.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_assembly_depositor_info.id _pdbx_struct_assembly_depositor_info.details 1 ; The icosahedral virus particle. ; ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_assembly_depositor_info # save_ # save__pdbx_struct_assembly_depositor_info.details _item_description.description " A description of special aspects of the macromolecular assembly." # _item.name "_pdbx_struct_assembly_depositor_info.details" _item.category_id pdbx_struct_assembly_depositor_info _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code text # _item_examples.case " The icosahedral virus particle." # save_ # save__pdbx_struct_assembly_depositor_info.id _item_description.description ; The value of _pdbx_struct_assembly_depositor_info.id must uniquely identify a record in the PDBX_STRUCT_ASSEMBLY_DEPOSITOR_INFO list. ; # _item.name "_pdbx_struct_assembly_depositor_info.id" _item.category_id pdbx_struct_assembly_depositor_info _item.mandatory_code yes # _item_type.code line # _pdbx_item_description.name "_pdbx_struct_assembly_depositor_info.id" _pdbx_item_description.description "The unique identifier for this assembly" # save_ # save__pdbx_struct_assembly_depositor_info.method_details _item_description.description ; Provides details of the method used to determine or compute the assembly. ; # _item.name "_pdbx_struct_assembly_depositor_info.method_details" _item.category_id pdbx_struct_assembly_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_struct_assembly_depositor_info.oligomeric_details _item_description.description " Provides the details of the oligomeric state of the assembly." # _item.name "_pdbx_struct_assembly_depositor_info.oligomeric_details" _item.category_id pdbx_struct_assembly_depositor_info _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case monomer octameric tetradecameric eicosameric 21-meric 60-meric 180-meric helical # save_ # save__pdbx_struct_assembly_depositor_info.oligomeric_count _item_description.description " The number of polymer molecules in the assembly." # _item.name "_pdbx_struct_assembly_depositor_info.oligomeric_count" _item.category_id pdbx_struct_assembly_depositor_info _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_struct_assembly_depositor_info.oligomeric_count" _pdbx_item.mandatory_code yes # save_ # save__pdbx_struct_assembly_depositor_info.matrix_flag _item_description.description " A flag to indicate that the depositor has provided matrix records" # _item.name "_pdbx_struct_assembly_depositor_info.matrix_flag" _item.category_id pdbx_struct_assembly_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_struct_assembly_depositor_info.upload_file_name _item_description.description " The name of a file containing matrix records." # _item.name "_pdbx_struct_assembly_depositor_info.upload_file_name" _item.category_id pdbx_struct_assembly_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_struct_assembly_gen_depositor_info _category.description ; Data items in the PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_ASSEMBLY_GEN. ; _category.id pdbx_struct_assembly_gen_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_struct_assembly_gen_depositor_info.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # loop_ _category_examples.detail _category_examples.case ; Example 1 - ; ; loop_ _pdbx_struct_assembly_gen_depositor_info.id _pdbx_struct_assembly_gen_depositor_info.assembly_id _pdbx_struct_assembly_gen_depositor_info.asym_id_list _pdbx_struct_assembly_gen_depositor_info.oper_expression 1 1 A 1 2 1 B 1 3 2 A 2 4 2 B 2 5 2 C 2 6 3 A 3 7 3 B 3 8 3 D 3 ; ; Example 2 - ; ; loop_ _pdbx_struct_assembly_gen_depositor_info.id _pdbx_struct_assembly_gen_depositor_info.assembly_id _pdbx_struct_assembly_gen_depositor_info.asym_id_list _pdbx_struct_assembly_gen_depositor_info.oper_expression 1 1 'A,B' 1 2 2 'A,B,C' 2 3 3 'A,B,D' 3 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_assembly_gen_depositor_info # save_ # save__pdbx_struct_assembly_gen_depositor_info.id _item_description.description ; The value of _pdbx_struct_assembly_gen_depositor_info.id must uniquely identify a record in the PDBX_STRUCT_ASSEMBLY_GEN_DEPOSITOR_INFO list. ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.id" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_struct_assembly_gen_depositor_info.asym_id_list _item_description.description ; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. This item may be expressed as a comma separated list of identifiers. ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.asym_id_list" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_struct_assembly_gen_depositor_info.assembly_id _item_description.description ; This data item is a pointer to _pdbx_struct_assembly.id in the PDBX_STRUCT_ASSEMBLY category. ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.assembly_id" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_struct_assembly_gen_depositor_info.assembly_id" _item_linked.parent_name "_pdbx_struct_assembly_depositor_info.id" # save_ # save__pdbx_struct_assembly_gen_depositor_info.oper_expression _item_description.description ; Identifies the operation of collection of operations from category PDBX_STRUCT_OPER_LIST. Operation expressions may have the forms: (1) the single operation 1 (1,2,5) the operations 1, 2, 5 (1-4) the operations 1,2,3 and 4 (1,2)(3,4) the combinations of operations 3 and 4 followed by 1 and 2 (i.e. the cartesian product of parenthetical groups applied from right to left) ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.oper_expression" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code yes # _item_type.code operation_expression # loop_ _item_examples.case (1) (1,2,5) (1-60) (1-60)(61) # save_ # save__pdbx_struct_assembly_gen_depositor_info.full_matrices _item_description.description ; Transformation matrix as provided by depositor ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.full_matrices" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code 3x4_matrices # _item_examples.case ; 1 0 0 0 0 1 0 0 0 0 1 0 ; # save_ # save__pdbx_struct_assembly_gen_depositor_info.symmetry_operation _item_description.description ; This item expresses the transformation on an X, Y and Z basis. ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.symmetry_operation" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code symmetry_operation # _item_examples.case "1/2+x, 1/2-y, -z" # save_ # save__pdbx_struct_assembly_gen_depositor_info.at_unit_matrix _item_description.description ; Flag indicating unit matrix ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.at_unit_matrix" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # save_ # save__pdbx_struct_assembly_gen_depositor_info.chain_id_list _item_description.description ; This data item is the author provided chain names for the assembly This item may be expressed as a comma separated list of identifiers. ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.chain_id_list" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code id_list_spc # loop_ _item_examples.case A,B,C D,E,F,G,H # save_ # save__pdbx_struct_assembly_gen_depositor_info.all_chains _item_description.description ; Flag indicating that all polymer chains are used in the assembly ; # _item.name "_pdbx_struct_assembly_gen_depositor_info.all_chains" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # save_ # save__pdbx_struct_assembly_gen_depositor_info.helical_rotation _item_description.description " Angular rotation (degrees) along the helical axis" # _item.name "_pdbx_struct_assembly_gen_depositor_info.helical_rotation" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_range.minimum -180.0 _item_range.maximum 180.0 # _item_examples.case -34.616000 # save_ # save__pdbx_struct_assembly_gen_depositor_info.helical_rise _item_description.description " The axial rise per subunit in the helical assembly." # _item.name "_pdbx_struct_assembly_gen_depositor_info.helical_rise" _item.category_id pdbx_struct_assembly_gen_depositor_info _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_examples.case 17.400000 # _item_range.minimum 0.0 _item_range.maximum . # save_ # save_pdbx_struct_oper_list_depositor_info _category.description ; Data items in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_STRUCT_OPER_LIST. ; _category.id pdbx_struct_oper_list_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_struct_oper_list_depositor_info.id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_struct_oper_list_depositor_info.id 2 _pdbx_struct_oper_list_depositor_info.matrix[1][1] 0.247 _pdbx_struct_oper_list_depositor_info.matrix[1][2] 0.935 _pdbx_struct_oper_list_depositor_info.matrix[1][3] 0.256 _pdbx_struct_oper_list_depositor_info.matrix[2][1] 0.929 _pdbx_struct_oper_list_depositor_info.matrix[2][2] 0.153 _pdbx_struct_oper_list_depositor_info.matrix[2][3] 0.337 _pdbx_struct_oper_list_depositor_info.matrix[3][1] 0.276 _pdbx_struct_oper_list_depositor_info.matrix[3][2] 0.321 _pdbx_struct_oper_list_depositor_info.matrix[3][3] -0.906 _pdbx_struct_oper_list_depositor_info.vector[1] -8.253 _pdbx_struct_oper_list_depositor_info.vector[2] -11.743 _pdbx_struct_oper_list_depositor_info.vector[3] -1.782 _pdbx_struct_oper_list_depositor_info.type 'point symmetry operation' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_oper_list_depositor_info # save_ # save__pdbx_struct_oper_list_depositor_info.id _item_description.description ; This identifier code must uniquely identify a record in the PDBX_STRUCT_OPER_LIST_DEPOSITOR_INFO list. ; # _item.name "_pdbx_struct_oper_list_depositor_info.id" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_oper_list_depositor_info.type _item_description.description " A code to indicate the type of operator." # _item.name "_pdbx_struct_oper_list_depositor_info.type" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "identity operation" "point symmetry operation" "helical symmetry operation" "crystal symmetry operation" "3D crystal symmetry operation" "2D crystal symmetry operation" "transform to point frame" "transform to helical frame" "transform to crystal frame" "transform to 2D crystal frame" "transform to 3D crystal frame" "build point asymmetric unit" "build helical asymmetric unit" "build 2D crystal asymmetric unit" "build 3D crystal asymmetric unit" # save_ # save__pdbx_struct_oper_list_depositor_info.name _item_description.description " A descriptive name for the transformation operation." # _item.name "_pdbx_struct_oper_list_depositor_info.name" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case 1_555 "two-fold rotation" # save_ # save__pdbx_struct_oper_list_depositor_info.symmetry_operation _item_description.description " The symmetry operation corresponding to the transformation operation." # _item.name "_pdbx_struct_oper_list_depositor_info.symmetry_operation" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case x,y,z x+1/2,y,-z # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[1][1] _item_description.description ; The [1][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[1][1]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[1][2] _item_description.description ; The [1][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[1][2]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[1][3] _item_description.description ; The [1][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[1][3]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[2][1] _item_description.description ; The [2][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[2][1]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[2][2] _item_description.description ; The [2][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[2][2]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[2][3] _item_description.description ; The [2][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[2][3]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[3][1] _item_description.description ; The [3][1] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[3][1]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[3][2] _item_description.description ; The [3][2] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[3][2]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.matrix[3][3] _item_description.description ; The [3][3] element of the 3x3 matrix component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.matrix[3][3]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.vector[1] _item_description.description ; The [1] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.vector[1]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.vector[2] _item_description.description ; The [2] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.vector[2]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__pdbx_struct_oper_list_depositor_info.vector[3] _item_description.description ; The [3] element of the three-element vector component of the transformation operation. ; # _item.name "_pdbx_struct_oper_list_depositor_info.vector[3]" _item.category_id pdbx_struct_oper_list_depositor_info _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save_pdbx_point_symmetry_depositor_info _category.description ; Data items in the PDBX_POINT_SYMMETRY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_POINT_SYMMETRY. ; _category.id pdbx_point_symmetry_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_point_symmetry_depositor_info.entry_id" # loop_ _category_group.id inclusive_group symmetry_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_point_symmetry_depositor_info.entry_id 1ABC _pdbx_point_symmetry_depositor_info.Schoenflies_symbol I _pdbx_point_symmetry_depositor_info.H-M_notation 532 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_point_symmetry_depositor_info # save_ # save__pdbx_point_symmetry_depositor_info.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_pdbx_point_symmetry_depositor_info.entry_id" _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_point_symmetry_depositor_info.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__pdbx_point_symmetry_depositor_info.Schoenflies_symbol _item_description.description " The Schoenflies point symmetry symbol." # _item.name "_pdbx_point_symmetry_depositor_info.Schoenflies_symbol" _item.category_id pdbx_point_symmetry_depositor_info _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value I O T C D # save_ # save__pdbx_point_symmetry_depositor_info.circular_symmetry _item_description.description " Rotational n-fold C and D point symmetry." # _item.name "_pdbx_point_symmetry_depositor_info.circular_symmetry" _item.category_id pdbx_point_symmetry_depositor_info _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # save_ # save__pdbx_point_symmetry_depositor_info.H-M_notation _item_description.description " The Hermann-Mauguin notation for this point symmetry group." # _item.name "_pdbx_point_symmetry_depositor_info.H-M_notation" _item.category_id pdbx_point_symmetry_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case "I -> 532" "O -> 432" "T -> 23" "Cn -> n (e.g. C5 -> 5)" "Dn -> n22 (n even)" "Dn -> n2 (n odd)" # save_ # save__pdbx_point_symmetry_depositor_info.status_flag _item_description.description " A flag to indicate that this data is relevant to the current entry" # _item.name "_pdbx_point_symmetry_depositor_info.status_flag" _item.category_id pdbx_point_symmetry_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save_pdbx_helical_symmetry_depositor_info _category.description ; Data items in the PDBX_HELICAL_SYMMETRY_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_HELICAL_SYMMETRY. ; _category.id pdbx_helical_symmetry_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_helical_symmetry_depositor_info.entry_id" # loop_ _category_group.id inclusive_group symmetry_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_helical_symmetry_depositor_info.entry_id '1ABC' _pdbx_helical_symmetry_depositor_info.number_of_operations 35 _pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits 131.84 _pdbx_helical_symmetry_depositor_info.rise_per_n_subunits 6.10 _pdbx_helical_symmetry_depositor_info.n_subunits_divisor 1 _pdbx_helical_symmetry_depositor_info.dyad_axis no _pdbx_helical_symmetry_depositor_info.circular_symmetry 1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_helical_symmetry_depositor_info # save_ # save__pdbx_helical_symmetry_depositor_info.entry_id _item_description.description " This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_pdbx_helical_symmetry_depositor_info.entry_id" _item.category_id pdbx_helical_symmetry_depositor_info _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_helical_symmetry_depositor_info.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__pdbx_helical_symmetry_depositor_info.number_of_operations _item_description.description " Number of operations." # _item.name "_pdbx_helical_symmetry_depositor_info.number_of_operations" _item.category_id pdbx_helical_symmetry_depositor_info _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # save_ # save__pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits _item_description.description " Angular rotation (degrees) in N subunits" # _item.name "_pdbx_helical_symmetry_depositor_info.rotation_per_n_subunits" _item.category_id pdbx_helical_symmetry_depositor_info _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__pdbx_helical_symmetry_depositor_info.rise_per_n_subunits _item_description.description " Angular rotation (degrees) in N subunits" # _item.name "_pdbx_helical_symmetry_depositor_info.rise_per_n_subunits" _item.category_id pdbx_helical_symmetry_depositor_info _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_helical_symmetry_depositor_info.n_subunits_divisor _item_description.description ; Number of subunits used in the calculation of rise and rotation. ; # _item.name "_pdbx_helical_symmetry_depositor_info.n_subunits_divisor" _item.category_id pdbx_helical_symmetry_depositor_info _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # save_ # save__pdbx_helical_symmetry_depositor_info.dyad_axis _item_description.description " Two-fold symmetry perpendicular to the helical axis." # _item.name "_pdbx_helical_symmetry_depositor_info.dyad_axis" _item.category_id pdbx_helical_symmetry_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value no yes # save_ # save__pdbx_helical_symmetry_depositor_info.circular_symmetry _item_description.description " Rotational n-fold symmetry about the helical axis." # _item.name "_pdbx_helical_symmetry_depositor_info.circular_symmetry" _item.category_id pdbx_helical_symmetry_depositor_info _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # save_ # save__pdbx_helical_symmetry_depositor_info.status_flag _item_description.description " A flag to indicate that this data is relevant to the current entry" # _item.name "_pdbx_helical_symmetry_depositor_info.status_flag" _item.category_id pdbx_helical_symmetry_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save_pdbx_struct_assembly_auth_evidence_depositor_info _category.description ; Provides author supplied evidentiary support for assemblies in pdbx_struct_assembly. ; _category.id pdbx_struct_assembly_auth_evidence_depositor_info _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_assembly_auth_evidence_depositor_info.id" "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_assembly_auth_evidence_depositor_info.id _pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id _pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support _pdbx_struct_assembly_auth_evidence_depositor_info.details 1 1 'cross-linking' . 2 1 'gel filtration' 'Elutes as a dimer' 3 2 'cross-linking' . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_assembly_auth_evidence_depositor_info # save_ # save__pdbx_struct_assembly_auth_evidence_depositor_info.id _item_description.description " Identifies a unique record in pdbx_struct_assembly_auth_evidence_depositor_info." # _item.name "_pdbx_struct_assembly_auth_evidence_depositor_info.id" _item.category_id pdbx_struct_assembly_auth_evidence_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id _item_description.description " This item references an assembly in pdbx_struct_assembly" # _item.name "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id" _item.category_id pdbx_struct_assembly_auth_evidence_depositor_info _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_struct_assembly_auth_evidence_depositor_info.assembly_id" _item_linked.parent_name "_pdbx_struct_assembly_depositor_info.id" # save_ # save__pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support _item_description.description " Provides the experimental method to determine the state of this assembly" # _item.name "_pdbx_struct_assembly_auth_evidence_depositor_info.experimental_support" _item.category_id pdbx_struct_assembly_auth_evidence_depositor_info _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "gel filtration" "light scattering" homology "equilibrium centrifugation" "mass spectrometry" SAXS immunoprecipitation "isothermal titration calorimetry" cross-linking "native gel electrophoresis" microscopy "assay for oligomerization" "scanning transmission electron microscopy" "surface plasmon resonance" "fluorescence resonance energy transfer" "NMR relaxation study" "NMR Distance Restraints" "electron microscopy" none # save_ # save__pdbx_struct_assembly_auth_evidence_depositor_info.details _item_description.description " Provides any additional information regarding the evidence of this assembly" # _item.name "_pdbx_struct_assembly_auth_evidence_depositor_info.details" _item.category_id pdbx_struct_assembly_auth_evidence_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_solvent_atom_site_mapping _category.description ; Data items in the PDBX_SOLVENT_ATOM_SITE_MAPPING category records mapping information between solvent atoms before and after symmetry repositioning. ; _category.id pdbx_solvent_atom_site_mapping _category.mandatory_code no # _category_key.name "_pdbx_solvent_atom_site_mapping.id" # loop_ _category_group.id inclusive_group atom_group pdbx_group # _category_examples.detail ; Example - ; _category_examples.case ; loop_ _pdbx_solvent_atom_site_mapping.id _pdbx_solvent_atom_site_mapping.label_atom_id _pdbx_solvent_atom_site_mapping.label_comp_id _pdbx_solvent_atom_site_mapping.label_asym_id _pdbx_solvent_atom_site_mapping.label_seq_id _pdbx_solvent_atom_site_mapping.label_alt_id _pdbx_solvent_atom_site_mapping.auth_atom_id _pdbx_solvent_atom_site_mapping.auth_comp_id _pdbx_solvent_atom_site_mapping.auth_asym_id _pdbx_solvent_atom_site_mapping.auth_seq_id _pdbx_solvent_atom_site_mapping.auth_alt_id _pdbx_solvent_atom_site_mapping.Cartn_x _pdbx_solvent_atom_site_mapping.Cartn_y _pdbx_solvent_atom_site_mapping.Cartn_z _pdbx_solvent_atom_site_mapping.pre_auth_atom_id _pdbx_solvent_atom_site_mapping.pre_auth_comp_id _pdbx_solvent_atom_site_mapping.pre_auth_asym_id _pdbx_solvent_atom_site_mapping.pre_auth_seq_id _pdbx_solvent_atom_site_mapping.pre_auth_alt_id _pdbx_solvent_atom_site_mapping.pre_Cartn_x _pdbx_solvent_atom_site_mapping.pre_Cartn_y _pdbx_solvent_atom_site_mapping.pre_Cartn_z 1 . . . . . . . . . . . . . . . . . . . . . ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_solvent_atom_site_mapping # save_ # save__pdbx_solvent_atom_site_mapping.id _item_description.description ; The value of pdbx_solvent_atom_site_mapping.id must uniquely identify a record in the PDBX_SOLVENT_ATOM_SITE_MAPPING list. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_solvent_atom_site_mapping.id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_solvent_atom_site_mapping.label_alt_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.label_alt_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # save_ # save__pdbx_solvent_atom_site_mapping.label_asym_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.label_asym_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_solvent_atom_site_mapping.label_atom_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.label_atom_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # save_ # save__pdbx_solvent_atom_site_mapping.label_comp_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.label_comp_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_solvent_atom_site_mapping.label_seq_id _item_description.description ; A component of the atom_site identifier. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.label_seq_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_solvent_atom_site_mapping.PDB_ins_code _item_description.description ; Optional atom_site identifier. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.PDB_ins_code" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.PDB_ins_code" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # save_ # save__pdbx_solvent_atom_site_mapping.pre_auth_asym_id _item_description.description ; A component of the prior atom_site identifier. This data item corresponds to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.pre_auth_asym_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_solvent_atom_site_mapping.pre_auth_atom_id _item_description.description ; A component of the prior atom_site identifier. This data item corrresponds to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.pre_auth_atom_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code atcode # save_ # save__pdbx_solvent_atom_site_mapping.pre_auth_comp_id _item_description.description ; A component of the prior atom_site identifier. This data item corresponds to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.pre_auth_comp_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_solvent_atom_site_mapping.pre_auth_seq_id _item_description.description ; A component of the prior atom_site identifier. This data item corresponds to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.pre_auth_seq_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_solvent_atom_site_mapping.pre_PDB_ins_code _item_description.description ; A component of the prior atom_site identifier. This data item corresponds to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.pre_PDB_ins_code" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_solvent_atom_site_mapping.pre_auth_alt_id _item_description.description ; A component of the prior atom_site identifier. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.pre_auth_alt_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_solvent_atom_site_mapping.auth_asym_id _item_description.description ; A component of the current atom_site identifier. This data item corresponds to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.auth_asym_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_solvent_atom_site_mapping.auth_atom_id _item_description.description ; A component of the current atom_site identifier. This data item corrresponds to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.auth_atom_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.auth_atom_id" _item_linked.parent_name "_atom_site.auth_atom_id" # save_ # save__pdbx_solvent_atom_site_mapping.auth_comp_id _item_description.description ; A component of the current atom_site identifier. This data item corresponds to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.auth_comp_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_solvent_atom_site_mapping.auth_seq_id _item_description.description ; A component of the current atom_site identifier. This data item corresponds to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_solvent_atom_site_mapping.auth_seq_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_solvent_atom_site_mapping.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # save_ # save__pdbx_solvent_atom_site_mapping.auth_alt_id _item_description.description ; A component of the current atom_site identifier labeling alternate locations. ; # _item.name "_pdbx_solvent_atom_site_mapping.auth_alt_id" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_solvent_atom_site_mapping.occupancy _item_description.description " The fraction of the atom type present at the current atom site." # _item.name "_pdbx_solvent_atom_site_mapping.occupancy" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_solvent_atom_site_mapping.Cartn_x _item_description.description " The x atom-site coordinate of the solvent position in angstroms." # _item.name "_pdbx_solvent_atom_site_mapping.Cartn_x" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_solvent_atom_site_mapping.Cartn_y _item_description.description " The y atom-site coordinate of the solvent position in angstroms." # _item.name "_pdbx_solvent_atom_site_mapping.Cartn_y" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_solvent_atom_site_mapping.Cartn_z _item_description.description " The z atom-site coordinate of the solvent position in angstroms." # _item.name "_pdbx_solvent_atom_site_mapping.Cartn_z" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_solvent_atom_site_mapping.pre_Cartn_x _item_description.description " The prior x atom-site coordinate of the solvent position in angstroms." # _item.name "_pdbx_solvent_atom_site_mapping.pre_Cartn_x" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_solvent_atom_site_mapping.pre_Cartn_y _item_description.description " The prior y atom-site coordinate of the solvent position in angstroms." # _item.name "_pdbx_solvent_atom_site_mapping.pre_Cartn_y" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_solvent_atom_site_mapping.pre_Cartn_z _item_description.description " The prior z atom-site coordinate of the solvent position in angstroms." # _item.name "_pdbx_solvent_atom_site_mapping.pre_Cartn_z" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_solvent_atom_site_mapping.symmetry _item_description.description ; Describes the symmetry operation that should be applied to the target solvent atom ; # _item.name "_pdbx_solvent_atom_site_mapping.symmetry" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_type.code symop # _item_examples.case 7_645 _item_examples.detail "7th symm. posn.; +a on x; -b on y" # save_ # save__pdbx_solvent_atom_site_mapping.symmetry_as_xyz _item_description.description ; The symmetry applied to the target solvent atom. The symmetry equivalent position is given in the 'xyz' representation. ; # _item.name "_pdbx_solvent_atom_site_mapping.symmetry_as_xyz" _item.category_id pdbx_solvent_atom_site_mapping _item.mandatory_code no # _item_default.value x,y,z # _item_type.code line # save_ # save_pdbx_molecule_features_depositor_info _category.description ; Data items in the PDBX_MOLECULE_FEATURES_DEPOSITOR_INFO category capture depositor provided information related to the archival cateogory PDBX_MOLECULE_FEATURES. ; _category.id pdbx_molecule_features_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_molecule_features_depositor_info.entity_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_molecule_features_depositor_info.entity_id _pdbx_molecule_features_depositor_info.name _pdbx_molecule_features_depositor_info.type _pdbx_molecule_features_depositor_info.class 1 "Actinomycin D" "Antitumor Antibiotic" "polypeptide antibiotic" ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_molecule_features_depositor_info # save_ # save__pdbx_molecule_features_depositor_info.entity_id _item_description.description ; The value of _pdbx_molecule_features_depositor_info.entity_id is a reference to to the entity identifier for this molecule. ; # _item.name "_pdbx_molecule_features_depositor_info.entity_id" _item.category_id pdbx_molecule_features_depositor_info _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_molecule_features_depositor_info.class _item_description.description " Broadly defines the function of the molecule." # _item.name "_pdbx_molecule_features_depositor_info.class" _item.category_id pdbx_molecule_features_depositor_info _item.mandatory_code no # _item_type.code uline # loop_ _item_enumeration.value Antibiotic Inhibitor Antitumor "Trypsin inhibitor" "Thrombin inhibitor" Toxin "Enzyme inhibitor" Anticancer Antimicrobial Antifungal Anthelmintic Antiviral Antineoplastic Antiparasitic Antiretroviral Antithrombotic Anticoagulant Chaperone binding Antiinflammatory "CASPASE inhibitor" "Metal transport" "Growth factor" Oxidation-reduction Receptor Immunosuppressant Antagonist Lantibiotics Metabolism Unknown # save_ # save__pdbx_molecule_features_depositor_info.type _item_description.description " Defines the structural classification of the molecule." # _item.name "_pdbx_molecule_features_depositor_info.type" _item.category_id pdbx_molecule_features_depositor_info _item.mandatory_code no # _item_type.code uline # loop_ _item_examples.case peptide-like macrolide # loop_ _item_enumeration.value macrolide "amino acid" non-polymer peptide-like aminoglycoside anthracycline oligosaccharide polysaccharide oligopeptide polypeptide lipopeptide glycopeptide ansamycin Quinolone thiolactone thiopeptide heterocyclic polycyclic "cyclic depsipeptide" "cyclic peptide" "cyclic lipopeptide" chromophore chalkophore siderophore peptide-like "imino sugar" "keto acid" lipoglycopeptide nucleoside peptaibol anthraquinone # save_ # save__pdbx_molecule_features_depositor_info.name _item_description.description " A name of the molecule." # _item.name "_pdbx_molecule_features_depositor_info.name" _item.category_id pdbx_molecule_features_depositor_info _item.mandatory_code no # _item_type.code text # _item_examples.case thiostrepton # save_ # save__pdbx_molecule_features_depositor_info.details _item_description.description " Additional details describing the molecule." # _item.name "_pdbx_molecule_features_depositor_info.details" _item.category_id pdbx_molecule_features_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_chem_comp_instance_depositor_info _category.description ; Data items in the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO category records depositor provided information about the chemical context of component instances. ; _category.id pdbx_chem_comp_instance_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_chem_comp_instance_depositor_info.ordinal" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example - ; _category_examples.case ; loop_ _pdbx_chem_comp_instance_depositor_info.ordinal _pdbx_chem_comp_instance_depositor_info.comp_id _pdbx_chem_comp_instance_depositor_info.auth_seq_id _pdbx_chem_comp_instance_depositor_info.auth_asym_id _pdbx_chem_comp_instance_depositor_info.PDB_ins_code _pdbx_chem_comp_instance_depositor_info.label_alt_id _pdbx_chem_comp_instance_depositor_info.author_provided_flag _pdbx_chem_comp_instance_depositor_info.in_polymer_flag 1 X78 102 W . . Y N ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_chem_comp_instance_depositor_info # save_ # save__pdbx_chem_comp_instance_depositor_info.ordinal _item_description.description ; The value of pdbx_chem_comp_instance_depositor_info.ordinal must uniquely identify a record in the PDBX_CHEM_COMP_INSTANCE_DEPOSITOR_INFO list. ; # _item.name "_pdbx_chem_comp_instance_depositor_info.ordinal" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_instance_depositor_info.label_alt_id _item_description.description ; An element of the chemical component instance identifier. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_chem_comp_instance_depositor_info.label_alt_id" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_chem_comp_instance_depositor_info.comp_id _item_description.description ; An element of the chemical component instance identifier. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_chem_comp_instance_depositor_info.comp_id" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_chem_comp_instance_depositor_info.PDB_ins_code _item_description.description ; Optional element of the chemical component instance identifier. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_chem_comp_instance_depositor_info.PDB_ins_code" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_chem_comp_instance_depositor_info.auth_asym_id _item_description.description ; An element of the chemical component instance identifier. This data item corresponds to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_chem_comp_instance_depositor_info.auth_asym_id" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_chem_comp_instance_depositor_info.auth_seq_id _item_description.description ; An element of the chemical component instance identifier. This data item corresponds to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_chem_comp_instance_depositor_info.auth_seq_id" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_chem_comp_instance_depositor_info.in_polymer_flag _item_description.description " A flag to indicate if the chemical component instance is a part of a polymer molecule." # _item.name "_pdbx_chem_comp_instance_depositor_info.in_polymer_flag" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_chem_comp_instance_depositor_info.author_provided_flag _item_description.description " A flag to indicate if details about this chemical component instance have been provided by the depositor." # _item.name "_pdbx_chem_comp_instance_depositor_info.author_provided_flag" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_chem_comp_instance_depositor_info.formula _item_description.description ; The observed formula for the chemical component in the deposited coordinates. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. ; # _item.name "_pdbx_chem_comp_instance_depositor_info.formula" _item.category_id pdbx_chem_comp_instance_depositor_info _item.mandatory_code no # _item_type.code text # _item_examples.case "C18 H19 N7 O8 S" # save_ # save_pdbx_depui_status_flags _category.description ; Data items in the PDBX_DEPUI_STATUS_FLAGS category record status details used to maintain state within the wwPDB deposition system. ; _category.id pdbx_depui_status_flags _category.mandatory_code no # _category_key.name "_pdbx_depui_status_flags.dep_dataset_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_depui_status_flags.dep_dataset_id D_000000 _pdbx_depui_status_flags.is_grant_funded Y _pdbx_depui_status_flags.has_ncs_data Y _pdbx_depui_status_flags.prediction_target N _pdbx_depui_status_flags.primary_citation_status N _pdbx_depui_status_flags.reference_citation_status N _pdbx_depui_status_flags.corresponding_author_status N ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_depui_status_flags # save_ # save__pdbx_depui_status_flags.dep_dataset_id _item_description.description " The internal identifier assigned to each deposition." # _item.name "_pdbx_depui_status_flags.dep_dataset_id" _item.category_id pdbx_depui_status_flags _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_depui_status_flags.primary_citation_status _item_description.description " A flag to indicate status about primary citation data." # _item.name "_pdbx_depui_status_flags.primary_citation_status" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.corresponding_author_status _item_description.description " A flag to indicate status about corresponding author data." # _item.name "_pdbx_depui_status_flags.corresponding_author_status" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.reference_citation_status _item_description.description " A flag to indicate status about reference citation data." # _item.name "_pdbx_depui_status_flags.reference_citation_status" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.is_grant_funded _item_description.description " A flag to indicate that the deposition was grant funded." # _item.name "_pdbx_depui_status_flags.is_grant_funded" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.has_ncs_data _item_description.description " A flag to indicate that the deposition includes NCS data." # _item.name "_pdbx_depui_status_flags.has_ncs_data" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.prediction_target _item_description.description " A flag to indicate that this entry is a candidate prediction target." # _item.name "_pdbx_depui_status_flags.prediction_target" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.has_helical_symmetry _item_description.description " A flag to indicate that this entry has helical symmetry" # _item.name "_pdbx_depui_status_flags.has_helical_symmetry" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.has_point_symmetry _item_description.description " A flag to indicate that this entry has point symmetry" # _item.name "_pdbx_depui_status_flags.has_point_symmetry" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.has_cyclic_symmetry _item_description.description " A flag to indicate that this entry has cyclic symmetry" # _item.name "_pdbx_depui_status_flags.has_cyclic_symmetry" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.has_accepted_terms_and_conditions _item_description.description " A flag to indicate the acceptance of wwPDB deposition and annotation terms and conditions." # _item.name "_pdbx_depui_status_flags.has_accepted_terms_and_conditions" _item.category_id pdbx_depui_status_flags _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.has_viewed_validation_report _item_description.description " A flag to indicate the viewing the latest validation report." # _item.name "_pdbx_depui_status_flags.has_viewed_validation_report" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # _pdbx_item.name "_pdbx_depui_status_flags.has_viewed_validation_report" _pdbx_item.mandatory_code yes # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.validated_model_file_name _item_description.description " The last validation report operation, the name of the model file last validated." # _item.name "_pdbx_depui_status_flags.validated_model_file_name" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_depui_status_flags.merge_prior_model_file_name _item_description.description " For the last model merge operation, the name of the model file containing prior data for the current deposition session." # _item.name "_pdbx_depui_status_flags.merge_prior_model_file_name" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_depui_status_flags.merge_replace_model_file_name _item_description.description " For the last model merge operation, the name of the model file containing user provided replacement coordinate and model data." # _item.name "_pdbx_depui_status_flags.merge_replace_model_file_name" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_depui_status_flags.merge_output_model_file_name _item_description.description " For the last model merge operation, the name of the model file containing output from the merge operation." # _item.name "_pdbx_depui_status_flags.merge_output_model_file_name" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_depui_status_flags.is_ligand_processing_complete _item_description.description " A flag to indicate that ligand processing is complete" # _item.name "_pdbx_depui_status_flags.is_ligand_processing_complete" _item.category_id pdbx_depui_status_flags _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_depui_status_flags.sample_xyz_sequence_alignments_valid _item_description.description " A flag to indicate that all sample coordinate sequence alignments are valid." # _item.name "_pdbx_depui_status_flags.sample_xyz_sequence_alignments_valid" _item.category_id pdbx_depui_status_flags _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_depui_status_flags.has_sas_data _item_description.description " A flag to indicate whether the author has related SAXS/SANS data." # _item.name "_pdbx_depui_status_flags.has_sas_data" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.is_sas_deposited _item_description.description " A flag to indicate whether related SAXS/SANS data is already deposited elsewhere" # _item.name "_pdbx_depui_status_flags.is_sas_deposited" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.use_sas_refine _item_description.description " A flag to indicate whether related SAXS/SANS data were used in refinement" # _item.name "_pdbx_depui_status_flags.use_sas_refine" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.merged_fail _item_description.description " A flag to indicate that merging of new coordinates has failed." # _item.name "_pdbx_depui_status_flags.merged_fail" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # _pdbx_item.name "_pdbx_depui_status_flags.merged_fail" # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_status_flags.post_rel_replacement_reason _item_description.description " Records reason for author initiated coordinate replacement" # _item.name "_pdbx_depui_status_flags.post_rel_replacement_reason" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code line # _pdbx_item.name "_pdbx_depui_status_flags.post_rel_replacement_reason" _pdbx_item.mandatory_code yes # loop_ _item_enumeration.value "Chirality error" "Polymer geometry" "Ligand geometry" "Ligand identity" "Model completeness" "Model orientation/position" "Polymer backbone linkage" "Atomic clashes" "Sequence discrepancy" "Atoms with unrealistic or zero occupancies" "Real space R-factor" "Occupancy of atoms on special symmetry positions" "Missing anisotropic B-factor" # save_ # save__pdbx_depui_status_flags.post_rel_replacement_reason_details _item_description.description " Records additional details for author initiated coordinate replacement" # _item.name "_pdbx_depui_status_flags.post_rel_replacement_reason_details" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_depui_status_flags.has_accepted_assemblies _item_description.description " A flag to indicate that depositor has accepted the presented assemblies." # _item.name "_pdbx_depui_status_flags.has_accepted_assemblies" _item.category_id pdbx_depui_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save_pdbx_depui_upload _category.description ; Data items in the PDBX_DEPUI_UPLOAD category record the details of uploaded data files. ; _category.id pdbx_depui_upload _category.mandatory_code no # _category_key.name "_pdbx_depui_upload.ordinal" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_depui_upload.ordinal _pdbx_depui_upload.file_name _pdbx_depui_upload.file_type _pdbx_depui_upload.file_content_type _pdbx_depui_upload.file_size _pdbx_depui_upload.valid_flag _pdbx_depui_upload.diagnostic_message _pdbx_depui_upload.sequence_align 1 myfile.cif xs-cif 'PDBx/mmCIF model file' 34567 Y ? ? ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_depui_upload # save_ # save__pdbx_depui_upload.ordinal _item_description.description " Ordinal identifier for each update record." # _item.name "_pdbx_depui_upload.ordinal" _item.category_id pdbx_depui_upload _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_depui_upload.file_content_type _item_description.description " The content type of the uploaded file." # _item.name "_pdbx_depui_upload.file_content_type" _item.category_id pdbx_depui_upload _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "PDBx/mmCIF model file" "PDB model file" "PDBx/mmCIF structure factor file" other # save_ # save__pdbx_depui_upload.file_type _item_description.description " The internal file type of the uploaded file." # _item.name "_pdbx_depui_upload.file_type" _item.category_id pdbx_depui_upload _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case xs-cif other # save_ # save__pdbx_depui_upload.file_name _item_description.description " The name of the uploaded file." # _item.name "_pdbx_depui_upload.file_name" _item.category_id pdbx_depui_upload _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_depui_upload.file_size _item_description.description " The size of the uploaded file in bytes." # _item.name "_pdbx_depui_upload.file_size" _item.category_id pdbx_depui_upload _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # _item_type.code int # save_ # save__pdbx_depui_upload.valid_flag _item_description.description ; A flag to indicate if the uploaded data is satisfies a preliminary validation criteria. ; # _item.name "_pdbx_depui_upload.valid_flag" _item.category_id pdbx_depui_upload _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_upload.diagnostic_message _item_description.description ; Text of any diagnostic messages asssociated with the upload processing of the input data. ; # _item.name "_pdbx_depui_upload.diagnostic_message" _item.category_id pdbx_depui_upload _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_depui_upload.sequence_align _item_description.description " Some text data item related sequene alignment." # _item.name "_pdbx_depui_upload.sequence_align" _item.category_id pdbx_depui_upload _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_depui_validation_status_flags _category.description ; Data items in the PDBX_DEPUI_VALIDATION_STATUS_FLAGS category record status details that assess the status of selected validation diagnostics. ; _category.id pdbx_depui_validation_status_flags _category.mandatory_code no # _category_key.name "_pdbx_depui_validation_status_flags.dep_dataset_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_depui_validation_status_flags.dep_dataset_id D_000000 _pdbx_depui_validation_status_flags.occupancy_outliers_low 0 _pdbx_depui_validation_status_flags.occupancy_outliers_high 0 _pdbx_depui_validation_status_flags.adp_outliers_low 0 _pdbx_depui_validation_status_flags.solvent_outliers 0 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_depui_validation_status_flags # save_ # save__pdbx_depui_validation_status_flags.dep_dataset_id _item_description.description " The internal identifier assigned to each deposition." # _item.name "_pdbx_depui_validation_status_flags.dep_dataset_id" _item.category_id pdbx_depui_validation_status_flags _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_depui_validation_status_flags.residual_B_factors_flag _item_description.description " A flag to indicate if the uploaded data is contains residual B-values" # _item.name "_pdbx_depui_validation_status_flags.residual_B_factors_flag" _item.category_id pdbx_depui_validation_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_validation_status_flags.occupancy_outliers_low _item_description.description " Count of atoms with occupancy values less than 0" # _item.name "_pdbx_depui_validation_status_flags.occupancy_outliers_low" _item.category_id pdbx_depui_validation_status_flags _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # save_ # save__pdbx_depui_validation_status_flags.occupancy_outliers_high _item_description.description " Count of atoms with occupancy values greater than 1" # _item.name "_pdbx_depui_validation_status_flags.occupancy_outliers_high" _item.category_id pdbx_depui_validation_status_flags _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # save_ # save__pdbx_depui_validation_status_flags.adp_outliers_low _item_description.description " Count of atoms with ADP (B-values) values less than 0" # _item.name "_pdbx_depui_validation_status_flags.adp_outliers_low" _item.category_id pdbx_depui_validation_status_flags _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # save_ # save__pdbx_depui_validation_status_flags.solvent_outliers _item_description.description " Count of solvent atoms with anonalous positions." # _item.name "_pdbx_depui_validation_status_flags.solvent_outliers" _item.category_id pdbx_depui_validation_status_flags _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum . 0 0 0 # save_ # save__pdbx_depui_validation_status_flags.tls_no_aniso _item_description.description ; A flag to indicate if the uploaded model has TLS records but no anisotropic ones. ; # _item.name "_pdbx_depui_validation_status_flags.tls_no_aniso" _item.category_id pdbx_depui_validation_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_validation_status_flags.adp_outliers_zero _item_description.description " A flag to indicate if any isotropic B factors are zero." # _item.name "_pdbx_depui_validation_status_flags.adp_outliers_zero" _item.category_id pdbx_depui_validation_status_flags _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_chem_comp_upload_depositor_info _category.description ; Data items in the PDBX_CHEM_COMP_UPLOAD_DEPOSITOR_INFO category record details of the uploaded files related to depositor provided chemical assignments. ; _category.id pdbx_chem_comp_upload_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_chem_comp_upload_depositor_info.ordinal" # loop_ _category_group.id inclusive_group chem_comp_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_upload_depositor_info.ordinal _pdbx_chem_comp_upload_depositor_info.comp_id _pdbx_chem_comp_upload_depositor_info.upload_file_name _pdbx_chem_comp_upload_depositor_info.upload_file_type 1 GNC GNC.gif gif ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_chem_comp_upload_depositor_info # save_ # save__pdbx_chem_comp_upload_depositor_info.ordinal _item_description.description " Ordinal index for this category." # _item.name "_pdbx_chem_comp_upload_depositor_info.ordinal" _item.category_id pdbx_chem_comp_upload_depositor_info _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_upload_depositor_info.comp_id _item_description.description " The chemical component identifier used by the depositor to represent this component." # _item.name "_pdbx_chem_comp_upload_depositor_info.comp_id" _item.category_id pdbx_chem_comp_upload_depositor_info _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_chem_comp_upload_depositor_info.upload_file_type _item_description.description " The type of the uploaded file containing information about this component." # _item.name "_pdbx_chem_comp_upload_depositor_info.upload_file_type" _item.category_id pdbx_chem_comp_upload_depositor_info _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail GIF . JPEG . PNG . SVG . TIFF . other . # _pdbx_item_description.name "_pdbx_chem_comp_upload_depositor_info.upload_file_type" _pdbx_item_description.description "2D chemical drawing file type. Acceptable file formats include Chemdraw and all common image formats (GIF, JPEG, etc)." # save_ # save__pdbx_chem_comp_upload_depositor_info.upload_file_name _item_description.description " The name of the uploaded file containing information about this component." # _item.name "_pdbx_chem_comp_upload_depositor_info.upload_file_name" _item.category_id pdbx_chem_comp_upload_depositor_info _item.mandatory_code yes # _item_type.code line # save_ # save_pdbx_depui_entity_status_flags _category.description ; Data items in the PDBX_DEPUI_ENTITY_STATUS_FLAGS category record status details related to individual entities. ; _category.id pdbx_depui_entity_status_flags _category.mandatory_code no # loop_ _category_key.name "_pdbx_depui_entity_status_flags.dep_dataset_id" "_pdbx_depui_entity_status_flags.entity_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_depui_entity_status_flags.dep_dataset_id D_000000 _pdbx_depui_entity_status_flags.entity_id 1 _pdbx_depui_entity_status_flags.has_mutation Y ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_depui_entity_status_flags # save_ # save__pdbx_depui_entity_status_flags.dep_dataset_id _item_description.description " The internal identifier assigned to each deposition." # _item.name "_pdbx_depui_entity_status_flags.dep_dataset_id" _item.category_id pdbx_depui_entity_status_flags _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_depui_entity_status_flags.entity_id _item_description.description " A reference to the _entity.id in the ENTITY_POLY category" # _item.name "_pdbx_depui_entity_status_flags.entity_id" _item.category_id pdbx_depui_entity_status_flags _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_depui_entity_status_flags.has_mutation _item_description.description " A flag to indicate that the entity has a mutation." # _item.name "_pdbx_depui_entity_status_flags.has_mutation" _item.category_id pdbx_depui_entity_status_flags _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value Y N # save_ # save__pdbx_depui_entity_status_flags.sample_xyz_sequence_alignments_valid _item_description.description " A flag to indicate that sample and coordinate sequence alignments is valid for this entity" # _item.name "_pdbx_depui_entity_status_flags.sample_xyz_sequence_alignments_valid" _item.category_id pdbx_depui_entity_status_flags _item.mandatory_code yes # _item_type.code text # save_ # save_pdbx_depui_entity_features _category.description ; Data items in the PDBX_DEPUI_ENTITY_FEATURES category record status details related to the features of individual entities. ; _category.id pdbx_depui_entity_features _category.mandatory_code no # loop_ _category_key.name "_pdbx_depui_entity_features.dep_dataset_id" "_pdbx_depui_entity_features.entity_id" "_pdbx_depui_entity_features.type" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_depui_entity_features.dep_dataset_id D_000000 _pdbx_depui_entity_features.entity_id 1 _pdbx_depui_entity_features.type 'Antibiotic/inhibitor' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_depui_entity_features # save_ # save__pdbx_depui_entity_features.dep_dataset_id _item_description.description " The internal identifier assigned to each deposition." # _item.name "_pdbx_depui_entity_features.dep_dataset_id" _item.category_id pdbx_depui_entity_features _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_depui_entity_features.entity_id _item_description.description " A reference to the _entity.id in the ENTITY category" # _item.name "_pdbx_depui_entity_features.entity_id" _item.category_id pdbx_depui_entity_features _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_depui_entity_features.type _item_description.description " A flag to indicate the molecule class for the entity." # _item.name "_pdbx_depui_entity_features.type" _item.category_id pdbx_depui_entity_features _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value Chimera Antibiotic/inhibitor Carbohydrate "None of these" # save_ # save_pdbx_deposition_message_info _category.description ; Data items in the PDBX_DEPOSITION_MESSAGE_INFO category record internal messages within the depositon and annotation system. ; _category.id pdbx_deposition_message_info _category.mandatory_code no # _category_key.name "_pdbx_deposition_message_info.ordinal" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_deposition_message_info.ordinal _pdbx_deposition_message_info.message_id _pdbx_deposition_message_info.deposition_data_set_id _pdbx_deposition_message_info.timestamp _pdbx_deposition_message_info.sender _pdbx_deposition_message_info.content_type _pdbx_deposition_message_info.content_value _pdbx_deposition_message_info.parent_message_id _pdbx_deposition_message_info.message_subject _pdbx_deposition_message_info.message_text _pdbx_deposition_message_info.message_type _pdbx_deposition_message_info.send_status 1 83ae9530-194c-4360-93d2-90598491012a D_000000 "2013-08-15 12:49:26" depositor report validation 83ae9530-194c-4360-93d2-90598491012a "Response to validation report" ; All of the C-alpha and C-beta atom coordinates have gone missing. We looked all over the lab and could not find them. There were a few reflections that we misplaced earlier. We are hoping that we will find these data before the manuscript is reviewed. ; text draft ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_deposition_message_info # save_ # save__pdbx_deposition_message_info.ordinal _item_description.description " Ordinal index for the each message." # _item.name "_pdbx_deposition_message_info.ordinal" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_deposition_message_info.deposition_data_set_id _item_description.description " The internal identifier assigned to each deposition." # _item.name "_pdbx_deposition_message_info.deposition_data_set_id" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposition_message_info.message_id _item_description.description " The internal identifier assigned to each message." # _item.name "_pdbx_deposition_message_info.message_id" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposition_message_info.timestamp _item_description.description " A the date and time of message creation." # _item.name "_pdbx_deposition_message_info.timestamp" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_deposition_message_info.sender _item_description.description " A the message creator." # _item.name "_pdbx_deposition_message_info.sender" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_deposition_message_info.content_type _item_description.description " A the message content type or class." # _item.name "_pdbx_deposition_message_info.content_type" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_deposition_message_info.content_value _item_description.description " A the specific value of the content type or class" # _item.name "_pdbx_deposition_message_info.content_value" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_deposition_message_info.parent_message_id _item_description.description " The identifier of the parent message or the message to which the current message responds." # _item.name "_pdbx_deposition_message_info.parent_message_id" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposition_message_info.message_subject _item_description.description " The subject text of the message." # _item.name "_pdbx_deposition_message_info.message_subject" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_deposition_message_info.message_text _item_description.description " The body of the message." # _item.name "_pdbx_deposition_message_info.message_text" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_deposition_message_info.message_type _item_description.description " The message type." # _item.name "_pdbx_deposition_message_info.message_type" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code code # _item_examples.case text # save_ # save__pdbx_deposition_message_info.send_status _item_description.description " The message status." # _item.name "_pdbx_deposition_message_info.send_status" _item.category_id pdbx_deposition_message_info _item.mandatory_code yes # _item_type.code code # _item_examples.case draft # save_ # save_pdbx_deposition_message_file_reference _category.description ; Data items in the PDBX_DEPOSITION_MESSAGE_FILE_REFERENCE category record details of files references associated with messages defined in the PDBX_DEPOSITION_MESSAGE_INFO data category. ; _category.id pdbx_deposition_message_file_reference _category.mandatory_code no # _category_key.name "_pdbx_deposition_message_file_reference.ordinal" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_deposition_message_file_reference.ordinal _pdbx_deposition_message_file_reference.message_id _pdbx_deposition_message_file_reference.deposition_data_set_id _pdbx_deposition_message_file_reference.content_type _pdbx_deposition_message_file_reference.content_format _pdbx_deposition_message_file_reference.partition_number _pdbx_deposition_message_file_reference.version_id _pdbx_deposition_message_file_reference.storage_type 1 8bf7a60b-066d-4fff-8ee9-c5b820e19b3c D_000000 model-annotate pdbx 1 1 archive 2 8bf7a60b-066d-4fff-8ee9-c5b820e19b3c D_000000 model-annotate pdbx 1 1 archive # ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_deposition_message_file_reference # save_ # save__pdbx_deposition_message_file_reference.ordinal _item_description.description " Ordinal index for the each file reference." # _item.name "_pdbx_deposition_message_file_reference.ordinal" _item.category_id pdbx_deposition_message_file_reference _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_deposition_message_file_reference.deposition_data_set_id _item_description.description " The internal identifier assigned to each deposition." # _item.name "_pdbx_deposition_message_file_reference.deposition_data_set_id" _item.category_id pdbx_deposition_message_file_reference _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposition_message_file_reference.message_id _item_description.description " The internal identifier assigned to each message." # _item.name "_pdbx_deposition_message_file_reference.message_id" _item.category_id pdbx_deposition_message_file_reference _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposition_message_file_reference.content_type _item_description.description " The content type of the referenced data file." # _item.name "_pdbx_deposition_message_file_reference.content_type" _item.category_id pdbx_deposition_message_file_reference _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposition_message_file_reference.content_format _item_description.description " The content format of the referenced data file." # _item.name "_pdbx_deposition_message_file_reference.content_format" _item.category_id pdbx_deposition_message_file_reference _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_deposition_message_file_reference.partition_number _item_description.description " The partition number of the referenced data file." # _item.name "_pdbx_deposition_message_file_reference.partition_number" _item.category_id pdbx_deposition_message_file_reference _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposition_message_file_reference.version_id _item_description.description " The version identifier of the referenced data file." # _item.name "_pdbx_deposition_message_file_reference.version_id" _item.category_id pdbx_deposition_message_file_reference _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposition_message_file_reference.storage_type _item_description.description " The storate type of the referenced data file." # _item.name "_pdbx_deposition_message_file_reference.storage_type" _item.category_id pdbx_deposition_message_file_reference _item.mandatory_code yes # _item_type.code code # save_ # save_pdbx_depui_entry_details _category.description ; Data items in the PDBX_DEPUI_ENTRY_DETAILS category record information required to identify the depositor and route deposition to an appropriate processing site. ; _category.id pdbx_depui_entry_details _category.mandatory_code no # _category_key.name "_pdbx_depui_entry_details.dep_dataset_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_depui_entry_details.dep_dataset_id D_0000000000 _pdbx_depui_entry_details.validated_contact_email 'user@host' _pdbx_depui_entry_details.experimental_methods 'X-Ray Diffraction' _pdbx_depui_entry_details.requested_accession_types 'PDB' _pdbx_depui_entry_details.country 'United States' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_depui_entry_details # save_ # save__pdbx_depui_entry_details.dep_dataset_id _item_description.description " The internal identifier assigned to each deposition." # _item.name "_pdbx_depui_entry_details.dep_dataset_id" _item.category_id pdbx_depui_entry_details _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_depui_entry_details.wwpdb_site_id _item_description.description " The wwPDB internal site configuration identifier." # _item.name "_pdbx_depui_entry_details.wwpdb_site_id" _item.category_id pdbx_depui_entry_details _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case WWPDB_DEPLOY_C5 WWPDB_DEPLOY_STAGING_RU WWPDB_DEPLOY_ALPHA_RU WWPDB_DEPLOY_TEST_RU WWPDB_DEPLOY_INTERNAL_RU WWPDB_DEPLOY_PRODUCTION_PDBJ WWPDB_DEPLOY_VALSRV_RU WWPDB_DEPLOY_PRODUCTION_RU WWPDB_DEPLOY_PRODUCTION_UCSD WWPDB_DEPLOY_DEVEL_RU WWPDB_DEPLOY_MACOSX WWPDB_DEPLOY_TEST_RU PDBE BMRB # save_ # save__pdbx_depui_entry_details.experimental_methods _item_description.description " Comma separated list of supported experimental methods." # _item.name "_pdbx_depui_entry_details.experimental_methods" _item.category_id pdbx_depui_entry_details _item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "X-Ray Diffraction" "Electron Microscopy" "Solution NMR" "Neutron Diffraction" "Electron Crystallography" "Solid-state NMR" "Solution Scattering" "Fiber Diffraction" # save_ # save__pdbx_depui_entry_details.requested_accession_types _item_description.description " Comma separated list of requested accession code types." # _item.name "_pdbx_depui_entry_details.requested_accession_types" _item.category_id pdbx_depui_entry_details _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case PDB EMDB BMRB # save_ # save__pdbx_depui_entry_details.validated_contact_email _item_description.description " The validated contact e-mail address for the correponding depositor." # _item.name "_pdbx_depui_entry_details.validated_contact_email" _item.category_id pdbx_depui_entry_details _item.mandatory_code yes # _item_type.code line # _item_examples.case user@domain # save_ # save__pdbx_depui_entry_details.validated_identifier_ORCID _item_description.description " The validated contact Open Researcher and Contributor ID (ORCID)." # _item.name "_pdbx_depui_entry_details.validated_identifier_ORCID" _item.category_id pdbx_depui_entry_details _item.mandatory_code no # _item_type.code orcid_id # _item_examples.case 0000-0002-6681-547X # save_ # save__pdbx_depui_entry_details.country _item_description.description " The country/region location of the institution submitting the deposition." # _item.name "_pdbx_depui_entry_details.country" _item.category_id pdbx_depui_entry_details _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "United States" "United Kingdom" Japan # save_ # save__pdbx_depui_entry_details.structural_genomics_flag _item_description.description " A flag to indicate the that the deposition is a contribution from a structural genomics project." # _item.name "_pdbx_depui_entry_details.structural_genomics_flag" _item.category_id pdbx_depui_entry_details _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case Y N # save_ # save__pdbx_depui_entry_details.related_database_name _item_description.description " The name of the database associated with the related database code." # _item.name "_pdbx_depui_entry_details.related_database_name" _item.category_id pdbx_depui_entry_details _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case EMDB PDB BMRB # save_ # save__pdbx_depui_entry_details.related_database_code _item_description.description " A database code closely related to the current deposition." # _item.name "_pdbx_depui_entry_details.related_database_code" _item.category_id pdbx_depui_entry_details _item.mandatory_code no # _item_type.code line # _item_examples.case 1ABC # save_ # save__pdbx_depui_entry_details.replace_pdb_id _item_description.description " The PDB ID code of the entry that is superseded by this entry." # _item.name "_pdbx_depui_entry_details.replace_pdb_id" _item.category_id pdbx_depui_entry_details _item.mandatory_code no # _item_type.code pdbx_PDB_obsoleted_db_id # _item_examples.case 1ABC # save_ # save_pdbx_data_processing_status _category.description ; Data items in the PDBX_DATA_PROCESSING_STATUS category record data processing instructions for workflow processing tasks. ; _category.id pdbx_data_processing_status _category.mandatory_code no # loop_ _category_key.name "_pdbx_data_processing_status.task_name" "_pdbx_data_processing_status.status" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_data_processing_status.task_name _pdbx_data_processing_status.status 'site' 'skip' 'link' 'skip' 'helix' 'skip' 'solvent position' 'skip' 'ssbond' 'skip' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_data_processing_status # save_ # save__pdbx_data_processing_status.task_name _item_description.description " A data processing workflow task name." # _item.name "_pdbx_data_processing_status.task_name" _item.category_id pdbx_data_processing_status _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case site link helix sheet "solvent position" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_data_processing_status.task_name" link . "_pdbx_data_processing_status.task_name" site . "_pdbx_data_processing_status.task_name" helix . "_pdbx_data_processing_status.task_name" sheet . "_pdbx_data_processing_status.task_name" "solvent position" . # save_ # save__pdbx_data_processing_status.status _item_description.description " A data processing workflow task status code." # _item.name "_pdbx_data_processing_status.status" _item.category_id pdbx_data_processing_status _item.mandatory_code yes # _item_type.code line # _item_examples.case skip # save_ # save_pdbx_entity_instance_feature _category.description ; Data items in the pdbx_entity_instance_feature category records special features of selected entity instances. ; _category.id pdbx_entity_instance_feature _category.mandatory_code no # _category_key.name "_pdbx_entity_instance_feature.ordinal" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_entity_instance_feature.ordinal 1 _pdbx_entity_instance_feature.comp_id Q20 _pdbx_entity_instance_feature.auth_asym_id A _pdbx_entity_instance_feature.feature_type 'SUBJECT OF INVESTIGATION' _pdbx_entity_instance_feature.auth_seq_num 47 _pdbx_entity_instance_feature.auth_comp_id R77 ; # save_ # save__pdbx_entity_instance_feature.details _item_description.description " Special structural details about this entity instance." # _item.name "_pdbx_entity_instance_feature.details" _item.category_id pdbx_entity_instance_feature _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_instance_feature.feature_type _item_description.description " A feature type associated with entity instance." # _item.name "_pdbx_entity_instance_feature.feature_type" _item.category_id pdbx_entity_instance_feature _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "SUBJECT OF INVESTIGATION" "NO FUNCTIONAL ROLE" OTHER # save_ # save__pdbx_entity_instance_feature.auth_asym_id _item_description.description " Author instance identifier (formerly PDB Chain ID)" # _item.name "_pdbx_entity_instance_feature.auth_asym_id" _item.category_id pdbx_entity_instance_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_pdbx_entity_instance_feature.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # save_ # save__pdbx_entity_instance_feature.asym_id _item_description.description " Instance identifier for this entity." # _item.name "_pdbx_entity_instance_feature.asym_id" _item.category_id pdbx_entity_instance_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_linked.child_name "_pdbx_entity_instance_feature.asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__pdbx_entity_instance_feature.auth_seq_num _item_description.description ; Author provided residue number. ; # _item.name "_pdbx_entity_instance_feature.auth_seq_num" _item.category_id pdbx_entity_instance_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__pdbx_entity_instance_feature.seq_num _item_description.description ; Position in the sequence. ; # _item.name "_pdbx_entity_instance_feature.seq_num" _item.category_id pdbx_entity_instance_feature _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 1 2 # _item_linked.child_name "_pdbx_entity_instance_feature.seq_num" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__pdbx_entity_instance_feature.comp_id _item_description.description ; Chemical component identifier ; # _item.name "_pdbx_entity_instance_feature.comp_id" _item.category_id pdbx_entity_instance_feature _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case NAG ATP # _item_linked.child_name "_pdbx_entity_instance_feature.comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__pdbx_entity_instance_feature.auth_comp_id _item_description.description ; The author provided chemical component identifier ; # _item.name "_pdbx_entity_instance_feature.auth_comp_id" _item.category_id pdbx_entity_instance_feature _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case NAG ATP # _item_linked.child_name "_pdbx_entity_instance_feature.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # save_ # save__pdbx_entity_instance_feature.ordinal _item_description.description ; An ordinal index for this category ; # _item.name "_pdbx_entity_instance_feature.ordinal" _item.category_id pdbx_entity_instance_feature _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 # save_ # save_pdbx_entity_src_gen_depositor_info _category.description ; Data items in the PDBX_ENTITY_SRC_GEN_DEPOSITOR_INFO category record details of the source from which the entity was obtained in cases where the source was genetically manipulated. The following are treated separately: items pertaining to the tissue from which the gene was obtained, items pertaining to the host organism for gene expression and items pertaining to the actual producing organism (plasmid). ; _category.id pdbx_entity_src_gen_depositor_info _category.mandatory_code no # _category_key.name "_pdbx_entity_src_gen_depositor_info.src_id" # loop_ _category_group.id inclusive_group entity_group # _category_examples.detail ; Example - Fusion protein case- 3L2J Fusion protein of maltose-binding periplasmic protein and parathyroid hormone/parathyroid hormone-related peptide receptor. ; _category_examples.case ; loop_ _pdbx_entity_src_gen_depositor_info.src_id _pdbx_entity_src_gen_depositor_info.entity_id _pdbx_entity_src_gen_depositor_info.beg_seq_num _pdbx_entity_src_gen_depositor_info.end_seq_num _pdbx_entity_src_gen_depositor_info.gene_src_scientific_name _pdbx_entity_src_gen_depositor_info.gene_src_gene _pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id _pdbx_entity_src_gen_depositor_info.host_org_scientific_name _pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id _pdbx_entity_src_gen_depositor_info.host_org_strain _pdbx_entity_src_gen_depositor_info.host_org_vector_type _pdbx_entity_src_gen_depositor_info.plasmid_name 1 1 1 364 'Escherichia coli' 'b4034, JW3994' 83333 'Escherichia coli' 562 ? plasmid pGEX6p-2RBS 2 1 365 370 'synthetic construct' ? 32630 'Escherichia coli' 562 ? plasmid pGEX6p-2RBS 3 1 371 529 'Homo sapiens' 'malE, PTHR1' 9606 'Escherichia coli' 562 ? plasmid pGEX6p-2RBS 4 1 530 535 'synthetic construct' ? 32630 'Escherichia coli' 562 ? plasmid pGEX6p-2RBS ; # _pdbx_category_context.type RCSB_LOCAL _pdbx_category_context.category_id pdbx_entity_src_gen_depositor_info # save_ # save__pdbx_entity_src_gen_depositor_info.src_id _item_description.description " This data item is an ordinal identifier for entity_src_gen data records." # _item.name "_pdbx_entity_src_gen_depositor_info.src_id" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_depositor_info.entity_id _item_description.description ; The entity id for this chimeric entity. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_entity_src_gen_depositor_info.entity_id" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_entity_src_gen_depositor_info.seq_type _item_description.description " This data item povides additional information about the sequence type." # _item.name "_pdbx_entity_src_gen_depositor_info.seq_type" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "N-terminal tag" "C-terminal tag" "Biological sequence" Linker # save_ # save__pdbx_entity_src_gen_depositor_info.beg_seq_num _item_description.description ; The beginning polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. ; # _item.name "_pdbx_entity_src_gen_depositor_info.beg_seq_num" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_depositor_info.end_seq_num _item_description.description ; The ending polymer sequence position for the polymer section corresponding to this source. A reference to the sequence position in the entity_poly category. ; # _item.name "_pdbx_entity_src_gen_depositor_info.end_seq_num" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_entity_src_gen_depositor_info.gene_src_gene _item_description.description " Identifies the gene." # _item.name "_pdbx_entity_src_gen_depositor_info.gene_src_gene" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_entity_src_gen_depositor_info.gene_src_scientific_name _item_description.description " Scientific name of the organism." # _item.name "_pdbx_entity_src_gen_depositor_info.gene_src_scientific_name" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code text # _item_examples.case ; ESCHERICHIA COLI HOMO SAPIENS SACCHAROMYCES CEREVISIAE ; # save_ # save__pdbx_entity_src_gen_depositor_info.host_org_gene _item_description.description " Specific gene which expressed the molecule." # _item.name "_pdbx_entity_src_gen_depositor_info.host_org_gene" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "HIV-1 POL" GLNS7 "U1A (2-98, Y31H, Q36R)" # save_ # save__pdbx_entity_src_gen_depositor_info.host_org_scientific_name _item_description.description ; The scientific name of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.host_org_scientific_name or via _entity_src_gen_express.host_org_tax_id ; # _item.name "_pdbx_entity_src_gen_depositor_info.host_org_scientific_name" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "ESCHERICHIA COLI" "SACCHAROMYCES CEREVISIAE" # save_ # save__pdbx_entity_src_gen_depositor_info.host_org_strain _item_description.description ; The strain of the organism in which the entity was expressed. ; # _item.name "_pdbx_entity_src_gen_depositor_info.host_org_strain" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code text # _item_examples.case AR120 # save_ # save__pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id _item_description.description ; NCBI Taxonomy identifier for the gene source organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. ; # _item.name "_pdbx_entity_src_gen_depositor_info.gene_src_ncbi_taxonomy_id" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id _item_description.description ; NCBI Taxonomy identifier for the expression system organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. ; # _item.name "_pdbx_entity_src_gen_depositor_info.host_org_ncbi_taxonomy_id" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_entity_src_gen_depositor_info.host_org_vector_type _item_description.description ; Identifies the type of vector used (plasmid, virus, or cosmid). Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.vector_type. ; # _item.name "_pdbx_entity_src_gen_depositor_info.host_org_vector_type" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case COSMID PLASMID # save_ # save__pdbx_entity_src_gen_depositor_info.plasmid_name _item_description.description ; The name of the plasmid that produced the entity in the host organism. Where full details of the protein production are available it would be expected that this item would be derived from _pdbx_construct.name of the construct pointed to from _entity_src_gen_express.plasmid_id. ; # _item.name "_pdbx_entity_src_gen_depositor_info.plasmid_name" _item.category_id pdbx_entity_src_gen_depositor_info _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case pET3C pT123sab # save_ # save__atom_type.pdbx_scat_Cromer_Mann_a5 _item_description.description ; Scattering-factor coefficient a5, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.pdbx_scat_Cromer_Mann_a5" _item.category_id atom_type _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.pdbx_scat_Cromer_Mann_b5" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.pdbx_scat_Cromer_Mann_b5 _item_description.description ; Scattering-factor coefficient b5, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.pdbx_scat_Cromer_Mann_b5" _item.category_id atom_type _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.pdbx_scat_Cromer_Mann_a5" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.pdbx_scat_Cromer_Mann_a6 _item_description.description ; Scattering-factor coefficient a6, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.pdbx_scat_Cromer_Mann_a6" _item.category_id atom_type _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.pdbx_scat_Cromer_Mann_a5" "_atom_type.pdbx_scat_Cromer_Mann_b5" "_atom_type.pdbx_scat_Cromer_Mann_b6" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.pdbx_scat_Cromer_Mann_b6 _item_description.description ; Scattering-factor coefficient b6, used to calculate electron elastic atomic scattering factors for the defined atom type. Electron Elastic Scattering Factors Ref: International Tables for X-ray Crystallography (2006). Vol. C, Table 4.3.2.2, pp. 282-283. Cromer_Mann equation Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. ; # _item.name "_atom_type.pdbx_scat_Cromer_Mann_b6" _item.category_id atom_type _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.pdbx_scat_Cromer_Mann_a5" "_atom_type.pdbx_scat_Cromer_Mann_a6" "_atom_type.pdbx_scat_Cromer_Mann_b5" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code float # save_ # save__atom_type.pdbx_scat_Z _item_description.description " Atomic number of atom in scattering amplitude." # _item.name "_atom_type.pdbx_scat_Z" _item.category_id atom_type _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code int # save_ # save__atom_type.pdbx_N_electrons _item_description.description " Number of electrons in atom used in scattering factor" # _item.name "_atom_type.pdbx_N_electrons" _item.category_id atom_type _item.mandatory_code no # loop_ _item_dependent.dependent_name "_atom_type.scat_Cromer_Mann_a1" "_atom_type.scat_Cromer_Mann_a2" "_atom_type.scat_Cromer_Mann_a3" "_atom_type.scat_Cromer_Mann_a4" "_atom_type.scat_Cromer_Mann_b1" "_atom_type.scat_Cromer_Mann_b2" "_atom_type.scat_Cromer_Mann_b3" "_atom_type.scat_Cromer_Mann_b4" "_atom_type.scat_Cromer_Mann_c" # _item_type.code int # save_ # save__refine.pdbx_average_fsc_overall _item_description.description ; Overall average Fourier Shell Correlation (avgFSC) between model and observed structure factors for all reflections. The average FSC is a measure of the agreement between observed and calculated structure factors. sum(N~i~ FSC~i~) avgFSC = ---------------- sum(N~i~) N~i~ = the number of all reflections in the resolution shell i FSC~i~ = FSC for all reflections in the i-th resolution shell calculated as: (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~i~ = ------------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation of FSC~i~ is carried over all reflections in the resolution shell. Summation of avgFSC is carried over all resolution shells. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). ; # _item.name "_refine.pdbx_average_fsc_overall" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine.pdbx_average_fsc_work _item_description.description ; Average Fourier Shell Correlation (avgFSC) between model and observed structure factors for reflections included in refinement. The average FSC is a measure of the agreement between observed and calculated structure factors. sum(N~i~ FSC~work-i~) avgFSC~work~ = --------------------- sum(N~i~) N~i~ = the number of working reflections in the resolution shell i FSC~work-i~ = FSC for working reflections in the i-th resolution shell calculated as: (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~work-i~ = ------------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation of FSC~work-i~ is carried over all working reflections in the resolution shell. Summation of avgFSC~work~ is carried over all resolution shells. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). ; # _item.name "_refine.pdbx_average_fsc_work" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine.pdbx_average_fsc_free _item_description.description ; Average Fourier Shell Correlation (avgFSC) between model and observed structure factors for reflections not included in refinement. The average FSC is a measure of the agreement between observed and calculated structure factors. sum(N~i~ FSC~free-i~) avgFSC~free~ = --------------------- sum(N~i~) N~i~ = the number of free reflections in the resolution shell i FSC~free-i~ = FSC for free reflections in the i-th resolution shell calculated as: (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~free-i~ = ------------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation of FSC~free-i~ is carried over all free reflections in the resolution shell. Summation of avgFSC~free~ is carried over all resolution shells. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). ; # _item.name "_refine.pdbx_average_fsc_free" _item.category_id refine _item.mandatory_code no # _item_type.code float # save_ # save__refine_ls_shell.pdbx_fsc_work _item_description.description ; Fourier Shell Correlation (FSC) between model and observed structure factors for reflections included in refinement. FSC is a measure of the agreement between observed and calculated structure factors as complex numbers. (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~work~ = -------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation is carried over all working reflections in the resolution shell. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). ; # _item.name "_refine_ls_shell.pdbx_fsc_work" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code float # save_ # save__refine_ls_shell.pdbx_fsc_free _item_description.description ; Fourier Shell Correlation (FSC) between model and observed structure factors for reflections not included in refinement. FSC is a measure of the agreement between observed and calculated structure factors as complex numbers. (sum(|F~o~| |F~c~| fom cos(phi~c~-phi~o~))) FSC~free~ = -------------------------------------- (sum(|F~o~|^2^) (sum(|F~c~|^2^)))^1/2^ |F~o~| = amplitude of observed structure factor |F~c~| = amplitude of calculated structure factor phi~o~ = phase of observed structure factor phi~c~ = phase of calculated structure factor fom = figure of merit of the experimental phases. Summation is carried over all free reflections in the resolution shell. Ref: Rosenthal P.B., Henderson R. "Optimal determination of particle orientation, absolute hand, and contrast loss in single-particle electron cryomicroscopy. Journal of Molecular Biology. 2003;333(4):721-745, equation (A6). ; # _item.name "_refine_ls_shell.pdbx_fsc_free" _item.category_id refine_ls_shell _item.mandatory_code no # _item_type.code float # save_ # save_pdbx_chem_comp_model _category.description ; Data items in the PDBX_CHEM_COMP_MODEL category give details about each of the chemical component model instances. ; _category.id pdbx_chem_comp_model _category.mandatory_code no # _category_key.name "_pdbx_chem_comp_model.id" # loop_ _category_group.id inclusive_group chem_comp_model_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_model.id _pdbx_chem_comp_model.comp_id M_ZZV_00001 ZZV ; # save_ # save__pdbx_chem_comp_model.id _item_description.description ; The value of _pdbx_chem_comp_model.id must uniquely identify each model instance the PDBX_CHEM_COMP_MODEL list. ; # _item.name "_pdbx_chem_comp_model.id" _item.category_id pdbx_chem_comp_model _item.mandatory_code yes # _item_type.code ucode # _item_examples.case M_ABC_00001 # save_ # save__pdbx_chem_comp_model.comp_id _item_description.description " An identifier for chemical component definition." # _item.name "_pdbx_chem_comp_model.comp_id" _item.category_id pdbx_chem_comp_model _item.mandatory_code yes # _item_type.code ucode # _item_examples.case ABC # save_ # save_pdbx_chem_comp_model_atom _category.description ; Data items in the PDBX_CHEM_COMP_MODEL_ATOM category record coordinates for the chemical component model instance. ; _category.id pdbx_chem_comp_model_atom _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_model_atom.model_id" "_pdbx_chem_comp_model_atom.atom_id" # loop_ _category_group.id inclusive_group chem_comp_model_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_model_atom.model_id _pdbx_chem_comp_model_atom.atom_id _pdbx_chem_comp_model_atom.type_symbol _pdbx_chem_comp_model_atom.charge _pdbx_chem_comp_model_atom.model_Cartn_x _pdbx_chem_comp_model_atom.model_Cartn_y _pdbx_chem_comp_model_atom.model_Cartn_z _pdbx_chem_comp_model_atom.ordinal_id M_ZZV_00001 CAA C 0 2.180 6.561 8.402 1 M_ZZV_00001 CAB C 0 5.709 6.659 8.211 2 M_ZZV_00001 OAC O 0 1.912 12.185 12.303 3 M_ZZV_00001 OAD O 0 4.002 7.560 6.491 4 M_ZZV_00001 OAE O 0 4.992 9.134 8.117 5 M_ZZV_00001 OAF O 0 2.970 10.013 13.854 6 M_ZZV_00001 FAG F 0 -3.392 12.249 6.995 7 M_ZZV_00001 CAH C 0 4.361 5.472 12.379 8 M_ZZV_00001 CAI C 0 4.277 6.182 13.595 9 M_ZZV_00001 CAJ C 0 -2.132 12.408 8.958 10 M_ZZV_00001 CAK C 0 -1.112 12.651 6.807 11 M_ZZV_00001 CAL C 0 -0.902 12.579 9.557 12 M_ZZV_00001 CAM C 0 0.139 12.801 7.421 13 M_ZZV_00001 CAN C 0 4.004 6.101 11.237 14 # ------------abbreviated -------------- ; # save_ # save__pdbx_chem_comp_model_atom.atom_id _item_description.description ; The value of _pdbx_chem_comp_model_atom.atom_id uniquely identifies each atom in the PDBX_CHEM_COMP_MODEL_ATOM list. ; # _item.name "_pdbx_chem_comp_model_atom.atom_id" _item.category_id pdbx_chem_comp_model_atom _item.mandatory_code yes # _item_type.code atcode # save_ # save__pdbx_chem_comp_model_atom.ordinal_id _item_description.description ; The value of _pdbx_chem_comp_model_atom.ordinal_id is an ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_ATOM list. ; # _item.name "_pdbx_chem_comp_model_atom.ordinal_id" _item.category_id pdbx_chem_comp_model_atom _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_chem_comp_model_atom.model_id _item_description.description ; This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL category. ; # _item.name "_pdbx_chem_comp_model_atom.model_id" _item.category_id pdbx_chem_comp_model_atom _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_model_atom.model_id" _item_linked.parent_name "_pdbx_chem_comp_model.id" # save_ # save__pdbx_chem_comp_model_atom.charge _item_description.description ; The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ; # _item.name "_pdbx_chem_comp_model_atom.charge" _item.category_id pdbx_chem_comp_model_atom _item.mandatory_code no # _item_default.value 0 # loop_ _item_range.maximum _item_range.minimum 8 8 8 -8 -8 -8 # _item_type.code int # loop_ _item_examples.case _item_examples.detail 1 "for an ammonium nitrogen" -1 "for a chloride ion" # save_ # save__pdbx_chem_comp_model_atom.model_Cartn_x _item_description.description ; The x component of the coordinates for this atom in this component model specified as orthogonal angstroms. ; # _item.name "_pdbx_chem_comp_model_atom.model_Cartn_x" _item.category_id pdbx_chem_comp_model_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_pdbx_chem_comp_model_atom.model_Cartn_y" "_pdbx_chem_comp_model_atom.model_Cartn_z" # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_chem_comp_model_atom.model_Cartn_y _item_description.description ; The y component of the coordinates for this atom in this component model specified as orthogonal angstroms. ; # _item.name "_pdbx_chem_comp_model_atom.model_Cartn_y" _item.category_id pdbx_chem_comp_model_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_pdbx_chem_comp_model_atom.model_Cartn_x" "_pdbx_chem_comp_model_atom.model_Cartn_z" # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_chem_comp_model_atom.model_Cartn_z _item_description.description ; The z component of the coordinates for this atom in this component model specified as orthogonal angstroms. ; # _item.name "_pdbx_chem_comp_model_atom.model_Cartn_z" _item.category_id pdbx_chem_comp_model_atom _item.mandatory_code no # loop_ _item_dependent.dependent_name "_pdbx_chem_comp_model_atom.model_Cartn_x" "_pdbx_chem_comp_model_atom.model_Cartn_y" # _item_sub_category.id cartesian_coordinate # _item_type.code float # _item_units.code angstroms # save_ # save__pdbx_chem_comp_model_atom.type_symbol _item_description.description ; The code used to identify the atom species representing this atom type. Normally this code is the element symbol. ; # _item.name "_pdbx_chem_comp_model_atom.type_symbol" _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case C N O # save_ # save_pdbx_chem_comp_model_bond _category.description ; Data items in the PDBX_CHEM_COMP_MODEL_BOND category record details about the bonds between atoms in a chemical component model instance. ; _category.id pdbx_chem_comp_model_bond _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_model_bond.model_id" "_pdbx_chem_comp_model_bond.atom_id_1" "_pdbx_chem_comp_model_bond.atom_id_2" # loop_ _category_group.id inclusive_group chem_comp_model_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_chem_comp_model_bond.model_id _pdbx_chem_comp_model_bond.atom_id_1 _pdbx_chem_comp_model_bond.atom_id_2 _pdbx_chem_comp_model_bond.value_order _pdbx_chem_comp_model_bond.ordinal_id M_ZZV_00001 CAA NBA SING 1 M_ZZV_00001 CAA HAA SING 2 M_ZZV_00001 CAA HAAA SING 3 M_ZZV_00001 CAA HAAB SING 4 M_ZZV_00001 CAB SBC SING 5 M_ZZV_00001 CAB HAB SING 6 M_ZZV_00001 CAB HABA SING 7 M_ZZV_00001 CAB HABB SING 8 M_ZZV_00001 OAC CAR DOUB 9 M_ZZV_00001 OAD SBC DOUB 10 M_ZZV_00001 OAE SBC DOUB 11 M_ZZV_00001 OAF CAU SING 12 M_ZZV_00001 OAF HOAF SING 13 M_ZZV_00001 FAG CAS SING 14 M_ZZV_00001 CAH CAI DOUB 15 M_ZZV_00001 CAH CAN SING 16 M_ZZV_00001 CAH HAH SING 17 M_ZZV_00001 CAI NAQ SING 18 M_ZZV_00001 CAI HAI SING 19 # --- abbreviated ---- ; # save_ # save__pdbx_chem_comp_model_bond.atom_id_1 _item_description.description ; The ID of the first of the two atoms that define the bond. This data item is a pointer to _pdbx_chem_comp_model_atom.atom_id in the PDBX_CHEM_COMP_MODEL_ATOM category. ; # _item.name "_pdbx_chem_comp_model_bond.atom_id_1" _item.mandatory_code yes # _item_type.code atcode # _item_dependent.dependent_name "_pdbx_chem_comp_model_bond.atom_id_2" # _item_linked.child_name "_pdbx_chem_comp_model_bond.atom_id_1" _item_linked.parent_name "_pdbx_chem_comp_model_atom.atom_id" # save_ # save__pdbx_chem_comp_model_bond.atom_id_2 _item_description.description ; The ID of the second of the two atoms that define the bond. This data item is a pointer to _pdbx_chem_comp_model_atom.atom_id in the PDBX_CHEM_COMP_MODEL_ATOM category. ; # _item.name "_pdbx_chem_comp_model_bond.atom_id_2" _item.mandatory_code yes # _item_type.code atcode # _item_dependent.dependent_name "_pdbx_chem_comp_model_bond.atom_id_1" # _item_linked.child_name "_pdbx_chem_comp_model_bond.atom_id_2" _item_linked.parent_name "_pdbx_chem_comp_model_atom.atom_id" # save_ # save__pdbx_chem_comp_model_bond.model_id _item_description.description ; This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL category. ; # _item.name "_pdbx_chem_comp_model_bond.model_id" _item.category_id pdbx_chem_comp_model_bond _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_model_bond.model_id" _item_linked.parent_name "_pdbx_chem_comp_model.id" # save_ # save__pdbx_chem_comp_model_bond.value_order _item_description.description ; The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. ; # _item.name "_pdbx_chem_comp_model_bond.value_order" _item.category_id pdbx_chem_comp_model_bond _item.mandatory_code no # _item_default.value sing # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail SING "single bond" DOUB "double bond" TRIP "triple bond" QUAD "quadruple bond" AROM "aromatic bond" POLY "polymeric bond" DELO "delocalized double bond" PI "pi bond" # save_ # save__pdbx_chem_comp_model_bond.ordinal_id _item_description.description ; The value of _pdbx_chem_comp_model_bond.ordinal_id is an ordinal identifer for each atom in the PDBX_CHEM_COMP_MODEL_BOND list. ; # _item.name "_pdbx_chem_comp_model_bond.ordinal_id" _item.category_id pdbx_chem_comp_model_bond _item.mandatory_code yes # _item_type.code int # save_ # save_pdbx_chem_comp_model_feature _category.description " Additional features associated with the chemical component." _category.id pdbx_chem_comp_model_feature _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_model_feature.model_id" "_pdbx_chem_comp_model_feature.feature_name" # loop_ _category_group.id inclusive_group chem_comp_model_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # loop_ _pdbx_chem_comp_model_feature.model_id _pdbx_chem_comp_model_feature.feature_name _pdbx_chem_comp_model_feature.feature_value M_ZZV_00001 experiment_temperature 218.0 M_ZZV_00001 publication_doi 10.1016/j.bmcl.2008.01.018 M_ZZV_00001 r_factor 6.92 M_ZZV_00001 all_atoms_have_sites Y M_ZZV_00001 has_disorder Y # ; # save_ # save__pdbx_chem_comp_model_feature.model_id _item_description.description " The component model identifier for this feature." # _item.name "_pdbx_chem_comp_model_feature.model_id" _item.category_id pdbx_chem_comp_model_feature _item.mandatory_code yes # _item_type.code ucode # loop_ _item_examples.case M_ABC_00001 M_ATP_00001 # _item_linked.child_name "_pdbx_chem_comp_model_feature.model_id" _item_linked.parent_name "_pdbx_chem_comp_model.id" # save_ # save__pdbx_chem_comp_model_feature.feature_name _item_description.description " The component model feature type." # _item.name "_pdbx_chem_comp_model_feature.feature_name" _item.category_id pdbx_chem_comp_model_feature _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case experiment_temperature publication_doi r_factor all_atoms_have_sites has_disorder # save_ # save__pdbx_chem_comp_model_feature.feature_value _item_description.description " The component feature value." # _item.name "_pdbx_chem_comp_model_feature.feature_value" _item.category_id pdbx_chem_comp_model_feature _item.mandatory_code yes # _item_type.code text # save_ # save_pdbx_chem_comp_model_descriptor _category.description ; Data items in the CHEM_COMP_MODEL_DESCRIPTOR category provide string descriptors for component model structures. ; _category.id pdbx_chem_comp_model_descriptor _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_model_descriptor.model_id" "_pdbx_chem_comp_model_descriptor.type" # loop_ _category_group.id inclusive_group chem_comp_model_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_chem_comp_model_descriptor.model_id _pdbx_chem_comp_model_descriptor.type _pdbx_chem_comp_model_descriptor.descriptor M_ZZV_00001 SMILES 'CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C' M_ZZV_00001 SMILES_CANNONICAL 'CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C' ; # save_ # save__pdbx_chem_comp_model_descriptor.model_id _item_description.description ; This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL category. ; # _item.name "_pdbx_chem_comp_model_descriptor.model_id" _item.category_id pdbx_chem_comp_model_descriptor _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_model_descriptor.model_id" _item_linked.parent_name "_pdbx_chem_comp_model.id" # save_ # save__pdbx_chem_comp_model_descriptor.descriptor _item_description.description ; This data item contains the descriptor value for this component. ; # _item.name "_pdbx_chem_comp_model_descriptor.descriptor" _item.category_id pdbx_chem_comp_model_descriptor _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_chem_comp_model_descriptor.type _item_description.description " This data item contains the descriptor type." # _item.name "_pdbx_chem_comp_model_descriptor.type" _item.category_id pdbx_chem_comp_model_descriptor _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value _item_enumeration.detail SMILES_CANONICAL "Canonical SMILES descriptor" SMILES "SMILES descriptor" InChI "InChI descriptor" InChIKey "InChI descriptor- hash key form" # save_ # save_pdbx_chem_comp_model_audit _category.description ; Data items in the PDBX_CHEM_COMP_MODEL_AUDIT category records the status and tracking information for this component model instance. ; _category.id pdbx_chem_comp_model_audit _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_model_audit.model_id" "_pdbx_chem_comp_model_audit.date" "_pdbx_chem_comp_model_audit.action_type" # loop_ _category_group.id inclusive_group chem_comp_model_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_chem_comp_model_audit.model_id M_ZZV_00001 _pdbx_chem_comp_model_audit.action_type 'Create component model' _pdbx_chem_comp_model_audit.date 2014-11-30 _pdbx_chem_comp_model_audit.processing_site RCSB _pdbx_chem_comp_model_audit.annotator JDW _pdbx_chem_comp_model_audit.details ? ; # save_ # save__pdbx_chem_comp_model_audit.model_id _item_description.description ; This data item is a pointer to _pdbx_chem_comp_model.id in the PDBX_CHEM_COMP_MODEL category. ; # _item.name "_pdbx_chem_comp_model_audit.model_id" _item.category_id pdbx_chem_comp_model_audit _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_model_audit.model_id" _item_linked.parent_name "_pdbx_chem_comp_model.id" # save_ # save__pdbx_chem_comp_model_audit.date _item_description.description " The date associated with this audit record." # _item.name "_pdbx_chem_comp_model_audit.date" _item.category_id pdbx_chem_comp_model_audit _item.mandatory_code yes # _item_type.code yyyy-mm-dd # save_ # save__pdbx_chem_comp_model_audit.annotator _item_description.description " The initials of the annotator creating of modifying the component." # _item.name "_pdbx_chem_comp_model_audit.annotator" _item.category_id pdbx_chem_comp_model_audit _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case JO SJ KB # save_ # save__pdbx_chem_comp_model_audit.processing_site _item_description.description " An identifier for the wwPDB site creating or modifying the component." # _item.name "_pdbx_chem_comp_model_audit.processing_site" _item.category_id pdbx_chem_comp_model_audit _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case RCSB PDBE PDBJ BMRB PDBC # save_ # save__pdbx_chem_comp_model_audit.details _item_description.description " Additional details decribing this change." # _item.name "_pdbx_chem_comp_model_audit.details" _item.category_id pdbx_chem_comp_model_audit _item.mandatory_code no # _item_type.code text # _item_examples.case "Added C14 as a leaving atom." # save_ # save__pdbx_chem_comp_model_audit.action_type _item_description.description " The action associated with this audit record." # _item.name "_pdbx_chem_comp_model_audit.action_type" _item.category_id pdbx_chem_comp_model_audit _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "Create component" . "Modify formal charge" . "Modify atom id" . "Modify charge" . "Modify component atom id" . "Modify component comp_id" . "Modify value order" . "Modify descriptor" . "Modify identifier" . "Modify coordinates" . "Other modification" . "Obsolete model" . "Initial release" . # save_ # save_pdbx_chem_comp_model_reference _category.description " Additional features associated with the chemical component." _category.id pdbx_chem_comp_model_reference _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_model_reference.model_id" "_pdbx_chem_comp_model_reference.db_name" "_pdbx_chem_comp_model_reference.db_code" # loop_ _category_group.id inclusive_group chem_comp_model_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; # _pdbx_chem_comp_model_reference.model_id M_ZZV_00001 _pdbx_chem_comp_model_reference.db_name CSD _pdbx_chem_comp_model_reference.db_code PIWVIB # ; # save_ # save__pdbx_chem_comp_model_reference.model_id _item_description.description " The component model identifier for this feature." # _item.name "_pdbx_chem_comp_model_reference.model_id" _item.category_id pdbx_chem_comp_model_reference _item.mandatory_code yes # _item_type.code ucode # loop_ _item_examples.case M_ABC_00001 M_ATP_00001 # _item_linked.child_name "_pdbx_chem_comp_model_reference.model_id" _item_linked.parent_name "_pdbx_chem_comp_model.id" # save_ # save__pdbx_chem_comp_model_reference.db_name _item_description.description " The component model feature type." # _item.name "_pdbx_chem_comp_model_reference.db_name" _item.category_id pdbx_chem_comp_model_reference _item.mandatory_code yes # _item_type.code line # _item_examples.case CSD # save_ # save__pdbx_chem_comp_model_reference.db_code _item_description.description " The component feature value." # _item.name "_pdbx_chem_comp_model_reference.db_code" _item.category_id pdbx_chem_comp_model_reference _item.mandatory_code yes # _item_type.code line # save_ # save_pdbx_view_category_group _category.description ; Data items in the PDBX_VIEW_CATEGORY_GROUP identify collections of related mmCIF categories. Views provide a vehicle for presenting different logical arrangements of dictionary contents. ; _category.id pdbx_view_category_group _category.mandatory_code no # _category_key.name "_pdbx_view_category_group.view_group_id" # loop_ _category_group.id inclusive_group view_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_view_category_group # save_ # save__pdbx_view_category_group.view_group_id _item_description.description "The identifier for a collection of related mmCIF categories." # loop_ _item.name _item.category_id _item.mandatory_code "_pdbx_view_category_group.view_group_id" pdbx_view_category_group yes "_pdbx_view_category.view_group_id" pdbx_view_category yes # _item_linked.child_name "_pdbx_view_category.view_group_id" _item_linked.parent_name "_pdbx_view_category_group.view_group_id" # _item_type.code code # _item_aliases.alias_name "_ndb_view_category_group.view_group_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_category_group.view_group_id" # save_ # save__pdbx_view_category_group.description _item_description.description "A description for this collection of categories." # _item.name "_pdbx_view_category_group.description" _item.category_id pdbx_view_category_group _item.mandatory_code yes # _item_type.code text # _item_aliases.alias_name "_ndb_view_category_group.description" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_category_group.description" # save_ # save_pdbx_view_category _category.description ; Data items in the PDBX_VIEW_CATEGORY specify the categories belonging to a category view group. An alias name for the mmCIF category may also be specified for the each category in the view. ; _category.id pdbx_view_category _category.mandatory_code no # _category_key.name "_pdbx_view_category.category_id" # loop_ _category_group.id inclusive_group view_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_view_category # save_ # save__pdbx_view_category.view_group_id _item_description.description "A pointer to the view_group_id in the PDBX_VIEW_CATEGORY_GROUP category." # _item.name "_pdbx_view_category.view_group_id" _item.category_id pdbx_view_category _item.mandatory_code yes # _item_aliases.alias_name "_ndb_view_category.view_group_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_category.view_group_id" # save_ # save__pdbx_view_category.category_id _item_description.description "The mmCIF category identifier." # loop_ _item.name _item.category_id _item.mandatory_code "_pdbx_view_category.category_id" pdbx_view_category yes "_pdbx_view_item.category_id" pdbx_view_item yes # _item_linked.child_name "_pdbx_view_item.category_id" _item_linked.parent_name "_pdbx_view_category.category_id" # _item_type.code code # _item_aliases.alias_name "_ndb_view_category.category_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_category.category_id" # save_ # save__pdbx_view_category.category_view_name _item_description.description "An alias name for the mmCIF category in this view." # _item.name "_pdbx_view_category.category_view_name" _item.category_id pdbx_view_category _item.mandatory_code yes # _item_type.code line # _item_aliases.alias_name "_ndb_view_category.category_view_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_category.category_view_name" # save_ # save_pdbx_view_item _category.description ; Data items in the PDBX_VIEW_ITEM specify the mmCIF data items belonging to a view category. An alias name for the mmCIF item may be specified for the each item in the view category. The role of the item in the view category can be designated as mandatory, optional, or hidden. ; _category.id pdbx_view_item _category.mandatory_code no # _category_key.name "_pdbx_view_item.item_name" # loop_ _category_group.id inclusive_group view_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_view_item # save_ # save__pdbx_view_item.item_name _item_description.description "The mmCIF item name." # _item.name "_pdbx_view_item.item_name" _item.category_id pdbx_view_item _item.mandatory_code yes # _item_type.code name # _item_aliases.alias_name "_ndb_view_item.item_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_item.item_name" # save_ # save__pdbx_view_item.category_id _item_description.description "A pointer to the category_id in the PDBX_VIEW_CATEGORY category." # _item.name "_pdbx_view_item.category_id" _item.category_id pdbx_view_item _item.mandatory_code yes # _item_aliases.alias_name "_ndb_view_item.category_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_item.category_id" # save_ # save__pdbx_view_item.item_view_name _item_description.description "An alias name for the mmCIF item in this view." # _item.name "_pdbx_view_item.item_view_name" _item.category_id pdbx_view_item _item.mandatory_code yes # _item_type.code line # _item_aliases.alias_name "_ndb_view_item.item_view_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_item.item_view_name" # save_ # save__pdbx_view_item.item_view_mandatory_code _item_description.description "A code to indicate the role of the data item in the view." # _item.name "_pdbx_view_item.item_view_mandatory_code" _item.category_id pdbx_view_item _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y "Item must be specified in the view" N "Item is optional in the view" H "Item is hidden in the view" # _item_aliases.alias_name "_ndb_view_item.item_view_mandatory_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_item.item_view_mandatory_code" # save_ # save__pdbx_view_item.item_view_allow_alternate_value _item_description.description ; A code to indicate if the view should permit alternatives to enumerated item values. ; # _item.name "_pdbx_view_item.item_view_allow_alternate_value" _item.category_id pdbx_view_item _item.mandatory_code no # _item_default.value N # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y "Accept alternate values" N "Do not accept alternate values" # _item_aliases.alias_name "_ndb_view_item.item_view_allow_alternate_value" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_view_item.item_view_allow_alternate_value" # save_ # save_pdbx_coord _category.description "Gives information about what kind of coordinates are available." _category.id pdbx_coord _category.mandatory_code no # _category_key.name "_pdbx_coord.entry_id" # loop_ _category_group.id inclusive_group database_group ndb_group atom_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_coord # save_ # save__pdbx_coord.entry_id _item_description.description "The entry identifier." # _item.name "_pdbx_coord.entry_id" _item.category_id pdbx_coord _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_coord.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_ndb_coord.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_coord.entry_id" # save_ # save__pdbx_coord.chain_atoms_Y_P _item_description.description ; Gives information if the coordinates for the main chain atoms are available. ; # _item.name "_pdbx_coord.chain_atoms_Y_P" _item.category_id pdbx_coord _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y "Coordinates are available" P "Coordinates are in preparation" NA "Coordinates are not available" # _item_examples.case Y # _item_aliases.alias_name "_ndb_coord.chain_atoms_Y_P" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_coord.chain_atoms_Y_P" # save_ # save__pdbx_coord.hydrogen_atoms_Y_N _item_description.description ; Gives information if the coordinates for hydrogen atoms are available. ; # _item.name "_pdbx_coord.hydrogen_atoms_Y_N" _item.category_id pdbx_coord _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y "Coordinates are available" N "Coordinates are not available" # _item_examples.case Y # _item_aliases.alias_name "_ndb_coord.hydrogen_atoms_Y_N" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_coord.hydrogen_atoms_Y_N" # save_ # save__pdbx_coord.solvent_atoms_Y_N _item_description.description ; Gives information if the coordinates for solvent atoms are available. ; # _item.name "_pdbx_coord.solvent_atoms_Y_N" _item.category_id pdbx_coord _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y "Coordinates are available" N "Coordinates are not available" # _item_examples.case Y # _item_aliases.alias_name "_ndb_coord.solvent_atoms_Y_N" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_coord.solvent_atoms_Y_N" # save_ # save__pdbx_coord.structure_factors_Y_N _item_description.description ; Gives information if the structure factors for this entry are available. ; # _item.name "_pdbx_coord.structure_factors_Y_N" _item.category_id pdbx_coord _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y "structure factors are available" P "structure factors are in preparation" N "structure factors are not available" H "structure factors are on hold" # _item_examples.case Y # _item_aliases.alias_name "_ndb_coord.structure_factors_Y_N" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_coord.structure_factors_Y_N" # save_ # save_pdbx_connect _category.description ; Local data items describing ligand and monomer chemical features. ; _category.id pdbx_connect _category.mandatory_code no # _category_key.name "_pdbx_connect.res_name" # loop_ _category_group.id inclusive_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_connect # save_ # save__pdbx_connect.res_name _item_description.description "Unique (typically 3-letter code) identifier for chemical group." # _item.name "_pdbx_connect.res_name" _item.category_id pdbx_connect _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_connect.res_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.res_name" # save_ # save__pdbx_connect.hetgroup_name _item_description.description "Place-holder for PDB record HET" # _item.name "_pdbx_connect.hetgroup_name" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_ndb_connect.hetgroup_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.hetgroup_name" # save_ # save__pdbx_connect.formul _item_description.description "Place-holder for PDB record FORMUL" # _item.name "_pdbx_connect.formul" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_ndb_connect.formul" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.formul" # save_ # save__pdbx_connect.hetgroup_chemical_name _item_description.description "Place-holder for PDB record HETNAM" # _item.name "_pdbx_connect.hetgroup_chemical_name" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_connect.hetgroup_chemical_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.hetgroup_chemical_name" # save_ # save__pdbx_connect.parent_residue _item_description.description "Parent residue" # _item.name "_pdbx_connect.parent_residue" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_connect.parent_residue" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.parent_residue" # save_ # save__pdbx_connect.formal_charge _item_description.description "Formal charge if nonzero" # _item.name "_pdbx_connect.formal_charge" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_connect.formal_charge" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.formal_charge" # save_ # save__pdbx_connect.class_1 _item_description.description "Internal classification type 1." # _item.name "_pdbx_connect.class_1" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_connect.class_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.class_1" # save_ # save__pdbx_connect.class_2 _item_description.description "Internal classification type 2." # _item.name "_pdbx_connect.class_2" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_connect.class_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.class_2" # save_ # save__pdbx_connect.type _item_description.description "Approximately corresponds to _chem_comp.type" # _item.name "_pdbx_connect.type" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_ndb_connect.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.type" # save_ # save__pdbx_connect.status _item_description.description "Release status associated with this component." # _item.name "_pdbx_connect.status" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_connect.status" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.status" # save_ # save__pdbx_connect.date _item_description.description "Date added." # _item.name "_pdbx_connect.date" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_aliases.alias_name "_ndb_connect.date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.date" # save_ # save__pdbx_connect.modified_date _item_description.description "Date of last modification." # _item.name "_pdbx_connect.modified_date" _item.category_id pdbx_connect _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_aliases.alias_name "_ndb_connect.modified_date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect.modified_date" # save_ # save_pdbx_connect_type _category.description ; Local data items describing ligand and monomer type information. ; _category.id pdbx_connect_type _category.mandatory_code no # _category_key.name "_pdbx_connect_type.res_name" # loop_ _category_group.id inclusive_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_connect_type # save_ # save__pdbx_connect_type.res_name _item_description.description "Unique (typically 3-letter code) identifier for chemical group." # _item.name "_pdbx_connect_type.res_name" _item.category_id pdbx_connect_type _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_connect_type.res_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_type.res_name" # save_ # save__pdbx_connect_type.ndbTokenType _item_description.description "Internal chemical type identifier used by NDB." # _item.name "_pdbx_connect_type.ndbTokenType" _item.category_id pdbx_connect_type _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_connect_type.ndbTokenType" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_type.ndbTokenType" # save_ # save__pdbx_connect_type.modified _item_description.description "Indicates a modified chemical component." # _item.name "_pdbx_connect_type.modified" _item.category_id pdbx_connect_type _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_connect_type.modified" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_type.modified" # save_ # save_pdbx_connect_modification _category.description ; Local data items describing ligand and monomer modifications. ; _category.id pdbx_connect_modification _category.mandatory_code no # _category_key.name "_pdbx_connect_modification.res_name" # loop_ _category_group.id inclusive_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_connect_modification # save_ # save__pdbx_connect_modification.res_name _item_description.description "Unique (typically 3-letter code) identifier for chemical group." # _item.name "_pdbx_connect_modification.res_name" _item.category_id pdbx_connect_modification _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_connect_modification.res_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_modification.res_name" # save_ # save__pdbx_connect_modification.modification _item_description.description "Type of modification" # _item.name "_pdbx_connect_modification.modification" _item.category_id pdbx_connect_modification _item.mandatory_code yes # _item_type.code line # _item_aliases.alias_name "_ndb_connect_modification.modification" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_modification.modification" # save_ # save_pdbx_connect_atom _category.description ; Local data items describing ligand and monomer atom names and connectivity. ; _category.id pdbx_connect_atom _category.mandatory_code no # loop_ _category_key.name "_pdbx_connect_atom.res_name" "_pdbx_connect_atom.atom_name" "_pdbx_connect_atom.connect_to" # loop_ _category_group.id inclusive_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_connect_atom # save_ # save__pdbx_connect_atom.res_name _item_description.description "Unique (typically 3-letter code) identifier for chemical group." # _item.name "_pdbx_connect_atom.res_name" _item.category_id pdbx_connect_atom _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_connect_atom.res_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_atom.res_name" # save_ # save__pdbx_connect_atom.atom_name _item_description.description "Uniquely identifies the atom within the component." # _item.name "_pdbx_connect_atom.atom_name" _item.category_id pdbx_connect_atom _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_connect_atom.atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_atom.atom_name" # save_ # save__pdbx_connect_atom.connect_to _item_description.description "Identifies a connected atom within the component." # _item.name "_pdbx_connect_atom.connect_to" _item.category_id pdbx_connect_atom _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_connect_atom.connect_to" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_atom.connect_to" # save_ # save__pdbx_connect_atom.type_symbol _item_description.description "Element symbol" # _item.name "_pdbx_connect_atom.type_symbol" _item.category_id pdbx_connect_atom _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_connect_atom.type_symbol" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_atom.type_symbol" # save_ # save__pdbx_connect_atom.charge _item_description.description Charge # _item.name "_pdbx_connect_atom.charge" _item.category_id pdbx_connect_atom _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_connect_atom.charge" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_atom.charge" # save_ # save__pdbx_connect_atom.bond_type _item_description.description "Bond type." # _item.name "_pdbx_connect_atom.bond_type" _item.category_id pdbx_connect_atom _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_connect_atom.bond_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_atom.bond_type" # save_ # save__pdbx_connect_atom.align_pos _item_description.description "Starting column of atom name in PDB atom field." # _item.name "_pdbx_connect_atom.align_pos" _item.category_id pdbx_connect_atom _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_connect_atom.align_pos" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_connect_atom.align_pos" # save_ # save_pdbx_database_PDB_master _category.description ; The PDBX_DATABASE_PDB_MASTER category provides placeholders for the count of various PDB record types. ; _category.id pdbx_database_PDB_master _category.mandatory_code no # _category_key.name "_pdbx_database_PDB_master.entry_id" # loop_ _category_group.id inclusive_group database_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_database_PDB_master # save_ # save__pdbx_database_PDB_master.entry_id _item_description.description ; A link to _ENTRY.id ; # _item.name "_pdbx_database_PDB_master.entry_id" _item.category_id pdbx_database_PDB_master _item.mandatory_code yes # _item_linked.child_name "_pdbx_database_PDB_master.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_ndb_database_PDB_master.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.entry_id" # save_ # save__pdbx_database_PDB_master.num_remark _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_remark" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_remark" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_remark" # save_ # save__pdbx_database_PDB_master.num_ftnote _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_ftnote" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_ftnote" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_ftnote" # save_ # save__pdbx_database_PDB_master.num_het _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_het" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_het" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_het" # save_ # save__pdbx_database_PDB_master.num_helix _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_helix" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_helix" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_helix" # save_ # save__pdbx_database_PDB_master.num_sheet _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_sheet" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_sheet" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_sheet" # save_ # save__pdbx_database_PDB_master.num_turn _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_turn" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_turn" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_turn" # save_ # save__pdbx_database_PDB_master.num_site _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_site" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_site" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_site" # save_ # save__pdbx_database_PDB_master.num_trans _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_trans" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_trans" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_trans" # save_ # save__pdbx_database_PDB_master.num_coord _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_coord" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_coord" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_coord" # save_ # save__pdbx_database_PDB_master.num_ter _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_ter" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_ter" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_ter" # save_ # save__pdbx_database_PDB_master.num_conect _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_conect" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_conect" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_conect" # save_ # save__pdbx_database_PDB_master.num_seqres _item_description.description ; The number of PDB records of a particular type. ; # _item.name "_pdbx_database_PDB_master.num_seqres" _item.category_id pdbx_database_PDB_master _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_database_PDB_master.num_seqres" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_PDB_master.num_seqres" # save_ # save_pdbx_database_pdb_omit _category.description ; Data items in the PDBX_DATABASE_PDB_OMIT category record list PDB record names that should be omitted in the PDB format file. ; _category.id pdbx_database_pdb_omit _category.mandatory_code no # loop_ _category_key.name "_pdbx_database_pdb_omit.entry_id" "_pdbx_database_pdb_omit.record_name" # loop_ _category_group.id inclusive_group database_group ndb_group # _category_examples.case ; loop_ _pdbx_database_pdb_omit.entry_id _pdbx_database_pdb_omit.record_name RCSB00001 HELIX RCSB00001 'REMARK 500' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_database_pdb_omit # save_ # save__pdbx_database_pdb_omit.entry_id _item_description.description "The value of _pdbx_database_pdb_omit.entry_id identifies the data block." # _item.name "_pdbx_database_pdb_omit.entry_id" _item.category_id pdbx_database_pdb_omit _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_database_pdb_omit.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_pdb_omit.entry_id" # save_ # save__pdbx_database_pdb_omit.record_name _item_description.description "PDB record or REMARK name to be omitted." # _item.name "_pdbx_database_pdb_omit.record_name" _item.category_id pdbx_database_pdb_omit _item.mandatory_code yes # _item_type.code line # loop_ _item_related.related_name _item_related.function_code "_pdbx_database_status.skip_PDB_REMARK_500" replaces "_pdbx_database_status.skip_PDB_REMARK" replaces # _item_aliases.alias_name "_ndb_database_pdb_omit.record_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_pdb_omit.record_name" # save_ # save__pdbx_database_status.ndb_tid _item_description.description "Temporary NDB ID." # _item.name "_pdbx_database_status.ndb_tid" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # _item_examples.case X96018 # _item_aliases.alias_name "_ndb_database_status.ndb_tid" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.ndb_tid" # save_ # save__pdbx_database_status.status_coordinates_in_NDB _item_description.description "Give information about status of coordinates of an entry in NDB." # _item.name "_pdbx_database_status.status_coordinates_in_NDB" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y "Full release" P "In preparation" N "Not available" # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.status_coordinates_in_NDB" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.status_coordinates_in_NDB" # save_ # save__pdbx_database_status.date_revised _item_description.description ; The date of a revision. This corresponds to the date at which the entry was updated and a revision entry created. ; # _item.name "_pdbx_database_status.date_revised" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 1983-06-27 # _item_aliases.alias_name "_ndb_database_status.date_revised" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_revised" # save_ # save__pdbx_database_status.replaced_entry_id _item_description.description "The NDB ID that this entry replaced." # _item.name "_pdbx_database_status.replaced_entry_id" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # _item_examples.case P001 # _item_aliases.alias_name "_ndb_database_status.replaced_entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.replaced_entry_id" # save_ # save__pdbx_database_status.revision_id _item_description.description "The NDB ID for entry that replaces this entry." # _item.name "_pdbx_database_status.revision_id" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # _item_examples.case P091 # _item_aliases.alias_name "_ndb_database_status.revision_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.revision_id" # save_ # save__pdbx_database_status.revision_description _item_description.description "A description of the revision to this entry." # _item.name "_pdbx_database_status.revision_description" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code text # _item_examples.case "NEW COORDINATES" # _item_aliases.alias_name "_ndb_database_status.revision_description" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.revision_description" # save_ # save__pdbx_database_status.pdbx_annotator _item_description.description "The initials of the annotator processing this entry." # _item.name "_pdbx_database_status.pdbx_annotator" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case BS SJ KB # _item_aliases.alias_name "_ndb_database_status.rcsb_annotator" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.pdbx_annotator" # save_ # save__pdbx_database_status.date_of_NDB_release _item_description.description ; The date of NDB/RCSB release. This corresponds to the date at which the entry is placed into the public archive. ; # _item.name "_pdbx_database_status.date_of_NDB_release" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 1999-02-28 # _item_aliases.alias_name "_ndb_database_status.date_of_NDB_release" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_of_NDB_release" # save_ # save__pdbx_database_status.date_released_to_PDB _item_description.description "The date on which the entry is sent to PDB." # _item.name "_pdbx_database_status.date_released_to_PDB" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 1999-02-28 # _item_aliases.alias_name "_ndb_database_status.date_released_to_PDB" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_released_to_PDB" # save_ # save__pdbx_database_status.skip_PDB_REMARK_500 _item_description.description ; This code indicates whether to skip production of PDB REMARK 500 for this file. ; # _item.name "_pdbx_database_status.skip_PDB_REMARK_500" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_related.related_name "_pdbx_database_pdb_omit.record_name" _item_related.function_code replacedby # _item_aliases.alias_name "_ndb_database_status.skip_PDB_REMARK_500" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.skip_PDB_REMARK_500" # save_ # save__pdbx_database_status.skip_PDB_REMARK _item_description.description ; This code indicates whether to skip production of a PDB REMARK for this file. ; # _item.name "_pdbx_database_status.skip_PDB_REMARK" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code line # _item_examples.case 500 # _item_related.related_name "_pdbx_database_pdb_omit.record_name" _item_related.function_code replacedby # _item_aliases.alias_name "_ndb_database_status.skip_PDB_REMARK" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.skip_PDB_REMARK" # save_ # save__pdbx_database_status.title_suppression _item_description.description "This code indicates whether to suppress the entry title." # _item.name "_pdbx_database_status.title_suppression" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code uchar1 # _item_default.value N # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_ndb_database_status.title_suppression" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.title_suppression" # save_ # save__pdbx_database_status.date_accepted_terms_and_conditions _item_description.description "The date on which the depositor accepted the PDB terms and conditions." # _item.name "_pdbx_database_status.date_accepted_terms_and_conditions" _item.category_id pdbx_database_status _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 2021-09-13 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_database_status.date_accepted_terms_and_conditions" # save_ # save_pdbx_dbref _category.description ; These records are used in the DBREF record of a PDB file and are used as place holders for NDB ID's in PDB files. ; _category.id pdbx_dbref _category.mandatory_code no # loop_ _category_key.name "_pdbx_dbref.pdb_id_code" "_pdbx_dbref.chain_id" "_pdbx_dbref.begin_res_number" "_pdbx_dbref.end_res_number" "_pdbx_dbref.database_name" # loop_ _category_group.id inclusive_group database_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry BDLB58 ; _category_examples.case ; loop_ _pdbx_dbref.pdb_id_code _pdbx_dbref.chain_id _pdbx_dbref.begin_res_number _pdbx_dbref.begin_ins_code _pdbx_dbref.end_res_number _pdbx_dbref.end_ins_code _pdbx_dbref.database_name _pdbx_dbref.database_accession _pdbx_dbref.database_id_code _pdbx_dbref.database_begin_res_number _pdbx_dbref.database_begin_ins_code _pdbx_dbref.database_end_res_number _pdbx_dbref.database_end_ins_code 218D A 1 ? 12 ? NDB BDLB58 BDLB58 1 ? 12 ? 218D B 13 ? 24 ? NDB BDLB58 BDLB58 13 ? 24 ? ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_dbref # save_ # save__pdbx_dbref.pdb_id_code _item_description.description "PDB id code." # _item.name "_pdbx_dbref.pdb_id_code" _item.category_id pdbx_dbref _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.pdb_id_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.pdb_id_code" # save_ # save__pdbx_dbref.chain_id _item_description.description "Chain id." # _item.name "_pdbx_dbref.chain_id" _item.category_id pdbx_dbref _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.chain_id" # save_ # save__pdbx_dbref.begin_res_number _item_description.description "First residue number." # _item.name "_pdbx_dbref.begin_res_number" _item.category_id pdbx_dbref _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.begin_res_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.begin_res_number" # save_ # save__pdbx_dbref.begin_ins_code _item_description.description "Insertion code." # _item.name "_pdbx_dbref.begin_ins_code" _item.category_id pdbx_dbref _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.begin_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.begin_ins_code" # save_ # save__pdbx_dbref.end_res_number _item_description.description "Last residue number." # _item.name "_pdbx_dbref.end_res_number" _item.category_id pdbx_dbref _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.end_res_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.end_res_number" # save_ # save__pdbx_dbref.end_ins_code _item_description.description "Insertion code." # _item.name "_pdbx_dbref.end_ins_code" _item.category_id pdbx_dbref _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.end_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.end_ins_code" # save_ # save__pdbx_dbref.database_name _item_description.description "Database name." # _item.name "_pdbx_dbref.database_name" _item.category_id pdbx_dbref _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.database_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.database_name" # save_ # save__pdbx_dbref.database_accession _item_description.description "Database accession." # _item.name "_pdbx_dbref.database_accession" _item.category_id pdbx_dbref _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.database_accession" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.database_accession" # save_ # save__pdbx_dbref.database_id_code _item_description.description "Database id code." # _item.name "_pdbx_dbref.database_id_code" _item.category_id pdbx_dbref _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.database_id_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.database_id_code" # save_ # save__pdbx_dbref.database_begin_res_number _item_description.description "First residue number." # _item.name "_pdbx_dbref.database_begin_res_number" _item.category_id pdbx_dbref _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.database_begin_res_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.database_begin_res_number" # save_ # save__pdbx_dbref.database_begin_ins_code _item_description.description "Insertion code." # _item.name "_pdbx_dbref.database_begin_ins_code" _item.category_id pdbx_dbref _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.database_begin_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.database_begin_ins_code" # save_ # save__pdbx_dbref.database_end_res_number _item_description.description "Last residue number." # _item.name "_pdbx_dbref.database_end_res_number" _item.category_id pdbx_dbref _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.database_end_res_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.database_end_res_number" # save_ # save__pdbx_dbref.database_end_ins_code _item_description.description "Insertion code." # _item.name "_pdbx_dbref.database_end_ins_code" _item.category_id pdbx_dbref _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_dbref.database_end_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_dbref.database_end_ins_code" # save_ # save_pdbx_drug_info _category.description ; Data items in the PDBX_DRUG_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. ; _category.id pdbx_drug_info _category.mandatory_code no # loop_ _category_key.name "_pdbx_drug_info.id" "_pdbx_drug_info.name" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry DDH048 ; _category_examples.case ; loop_ _pdbx_drug_info.id _pdbx_drug_info.name _pdbx_drug_info.num_per_asym_unit _pdbx_drug_info.num_of_whole_molecule _pdbx_drug_info.size_of_molecule_per_asym_unit 1 'ACTINOMYCIN D' 2 2 HALF ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_drug_info # save_ # save__pdbx_drug_info.id _item_description.description "Serial number." # _item.name "_pdbx_drug_info.id" _item.category_id pdbx_drug_info _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_drug_info.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_drug_info.id" # save_ # save__pdbx_drug_info.name _item_description.description "Common name of drug." # _item.name "_pdbx_drug_info.name" _item.category_id pdbx_drug_info _item.mandatory_code yes # _item_type.code line # _item_aliases.alias_name "_ndb_drug_info.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_drug_info.name" # save_ # save__pdbx_drug_info.num_per_asym_unit _item_description.description "Number of drug molecules per asymmetric unit." # _item.name "_pdbx_drug_info.num_per_asym_unit" _item.category_id pdbx_drug_info _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_drug_info.num_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_drug_info.num_per_asym_unit" # save_ # save__pdbx_drug_info.num_of_whole_molecule _item_description.description "Number of drug molecules per biological unit." # _item.name "_pdbx_drug_info.num_of_whole_molecule" _item.category_id pdbx_drug_info _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_drug_info.num_of_whole_molecule" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_drug_info.num_of_whole_molecule" # save_ # save__pdbx_drug_info.size_of_molecule_per_asym_unit _item_description.description "Size of drug molecules per asymmetric unit." # _item.name "_pdbx_drug_info.size_of_molecule_per_asym_unit" _item.category_id pdbx_drug_info _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case half whole quarter # _item_aliases.alias_name "_ndb_drug_info.size_of_molecule_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_drug_info.size_of_molecule_per_asym_unit" # save_ # save_pdbx_inhibitor_info _category.description ; Data items in the PDBX_INHIBITOR_INFO category are still used until the 'entity' categories are entered into the database, even though the inhibitor is repeated. ; _category.id pdbx_inhibitor_info _category.mandatory_code no # _category_key.name "_pdbx_inhibitor_info.id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry ... ; _category_examples.case ; loop_ _pdbx_inhibitor_info.id _pdbx_inhibitor_info.name _pdbx_inhibitor_info.num_per_asym_unit 1 'N-ACETYL-DEOXYTHYMIDINE' 1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_inhibitor_info # save_ # save__pdbx_inhibitor_info.id _item_description.description "Serial number." # _item.name "_pdbx_inhibitor_info.id" _item.category_id pdbx_inhibitor_info _item.mandatory_code yes # _item_examples.case 1 # _item_type.code int # _item_aliases.alias_name "_ndb_inhibitor_info.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_inhibitor_info.id" # save_ # save__pdbx_inhibitor_info.name _item_description.description "Name of inhibitor." # _item.name "_pdbx_inhibitor_info.name" _item.category_id pdbx_inhibitor_info _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case N-ACETYL-DEOXYTHYMIDINE ADP # _item_aliases.alias_name "_ndb_inhibitor_info.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_inhibitor_info.name" # save_ # save__pdbx_inhibitor_info.num_per_asym_unit _item_description.description "Number of inhibitor molecules per asymmetric unit." # _item.name "_pdbx_inhibitor_info.num_per_asym_unit" _item.category_id pdbx_inhibitor_info _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_aliases.alias_name "_ndb_inhibitor_info.num_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_inhibitor_info.num_per_asym_unit" # save_ # save_pdbx_ion_info _category.description ; Data items in the PDBX_ION_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. ; _category.id pdbx_ion_info _category.mandatory_code no # _category_key.name "_pdbx_ion_info.id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry DDH048 ; _category_examples.case ; loop_ _pdbx_ion_info.id _pdbx_ion_info.name _pdbx_ion_info.numb_per_asym_unit 1 MG 3 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_ion_info # save_ # save__pdbx_ion_info.id _item_description.description "Serial number." # _item.name "_pdbx_ion_info.id" _item.category_id pdbx_ion_info _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # _item_aliases.alias_name "_ndb_ion_info.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_ion_info.id" # save_ # save__pdbx_ion_info.name _item_description.description "Name of ion." # _item.name "_pdbx_ion_info.name" _item.category_id pdbx_ion_info _item.mandatory_code yes # _item_type.code line # _item_examples.case MG # _item_aliases.alias_name "_ndb_ion_info.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_ion_info.name" # save_ # save__pdbx_ion_info.numb_per_asym_unit _item_description.description "Number of ion molecules per asymmetric unit." # _item.name "_pdbx_ion_info.numb_per_asym_unit" _item.category_id pdbx_ion_info _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_ndb_ion_info.numb_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_ion_info.numb_per_asym_unit" # save_ # save_pdbx_hybrid _category.description ; Data items in the PDBX_HYBRID category are used to describe the chimeric characteristics of a DNA/RNA structure. ; _category.id pdbx_hybrid _category.mandatory_code no # _category_key.name "_pdbx_hybrid.id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry AHJ068 ; _category_examples.case ; loop_ _pdbx_hybrid.id _pdbx_hybrid.sugar_name _pdbx_hybrid.strand_id _pdbx_hybrid.residue_names 1 R A 'G01 C02' 2 R B 'G01 C02' 3 D A 'G03 T04 A05 T06 A07 C08 G09 C10' 4 D B 'G03 T04 A05 T06 A07 C08 G09 C10' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_hybrid # save_ # save__pdbx_hybrid.id _item_description.description "ID code." # _item.name "_pdbx_hybrid.id" _item.category_id pdbx_hybrid _item.mandatory_code yes # _item_examples.case 1 # _item_type.code code # _item_aliases.alias_name "_ndb_hybrid.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_hybrid.id" # save_ # save__pdbx_hybrid.sugar_name _item_description.description "Name of sugar group of residue." # _item.name "_pdbx_hybrid.sugar_name" _item.category_id pdbx_hybrid _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case _item_examples.detail D deoxyribonuclease R ribonuclease ARA arabinose # _item_aliases.alias_name "_ndb_hybrid.sugar_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_hybrid.sugar_name" # save_ # save__pdbx_hybrid.strand_id _item_description.description "Strand id." # _item.name "_pdbx_hybrid.strand_id" _item.category_id pdbx_hybrid _item.mandatory_code yes # _item_type.code code # _item_examples.case A # _item_aliases.alias_name "_ndb_hybrid.strand_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_hybrid.strand_id" # save_ # save__pdbx_hybrid.residue_names _item_description.description ; List of residues + number (see example) which have the same sugar group in a particular strand. ; # _item.name "_pdbx_hybrid.residue_names" _item.category_id pdbx_hybrid _item.mandatory_code yes # _item_type.code line # _item_examples.case "C01 C02 C03" # _item_aliases.alias_name "_ndb_hybrid.residue_names" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_hybrid.residue_names" # save_ # save_pdbx_na_strand_info _category.description ; Data items in the PDBX_NA_STRAND_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. ; _category.id pdbx_na_strand_info _category.mandatory_code no # _category_key.name "_pdbx_na_strand_info.id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry DDH048 ; _category_examples.case ; loop_ _pdbx_na_strand_info.id _pdbx_na_strand_info.num_of_NA_strands_per_asym_unit _pdbx_na_strand_info.num_of_NA_strands_per_biol_unit _pdbx_na_strand_info.fract_NA_strand_per_asym_unit 1 2 2 half ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_na_strand_info # save_ # save__pdbx_na_strand_info.id _item_description.description "Serial number." # _item.name "_pdbx_na_strand_info.id" _item.category_id pdbx_na_strand_info _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_na_strand_info.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_na_strand_info.id" # save_ # save__pdbx_na_strand_info.num_of_NA_strands_per_asym_unit _item_description.description "Number of na strands per asymmetric unit." # _item.name "_pdbx_na_strand_info.num_of_NA_strands_per_asym_unit" _item.category_id pdbx_na_strand_info _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_na_strand_info.num_of_NA_strands_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_na_strand_info.num_of_NA_strands_per_asym_unit" # save_ # save__pdbx_na_strand_info.num_of_NA_strands_per_biol_unit _item_description.description "Number of na strands per biological unit." # _item.name "_pdbx_na_strand_info.num_of_NA_strands_per_biol_unit" _item.category_id pdbx_na_strand_info _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_na_strand_info.num_of_NA_strands_per_biol_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_na_strand_info.num_of_NA_strands_per_biol_unit" # save_ # save__pdbx_na_strand_info.fract_NA_strand_per_asym_unit _item_description.description "Size of drug molecules per asymmetric unit." # _item.name "_pdbx_na_strand_info.fract_NA_strand_per_asym_unit" _item.category_id pdbx_na_strand_info _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case half whole quarter # _item_aliases.alias_name "_ndb_na_strand_info.fract_NA_strand_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_na_strand_info.fract_NA_strand_per_asym_unit" # save_ # save_pdbx_nonstandard_list _category.description ; The information in this category is exclusively used to store the HET records of a PDB file. This record will be generated by the PROGRAM. ; _category.id pdbx_nonstandard_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_nonstandard_list.id" "_pdbx_nonstandard_list.label_asym_id" "_pdbx_nonstandard_list.label_seq_id" # loop_ _category_group.id inclusive_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry DDLB57. ; _category_examples.case ; loop_ _pdbx_nonstandard_list.id _pdbx_nonstandard_list.label_asym_id _pdbx_nonstandard_list.label_seq_num _pdbx_nonstandard_list.ins_code _pdbx_nonstandard_list.number_atoms_nh BR A 3 ? 1 BR C 27 ? 1 CPT E 49 ? 3 CPT F 50 ? 3 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nonstandard_list # save_ # save__pdbx_nonstandard_list.id _item_description.description ; The value of _pdbx_nonstandard_list.id must uniquely identify each item in the PDBX_NONSTANDARD_LIST list. For protein polymer entities, this is the three-letter code for amino acids. For nucleic acid polymer entities, this is the one-letter code for the bases. ; # _item.name "_pdbx_nonstandard_list.id" _item.category_id pdbx_nonstandard_list _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case ala val A BR # _item_aliases.alias_name "_ndb_nonstandard_list.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nonstandard_list.id" # save_ # save__pdbx_nonstandard_list.auth_asym_id _item_description.description ; Chain id of the nonstandard group used by the author. ; # _item.name "_pdbx_nonstandard_list.auth_asym_id" _item.category_id pdbx_nonstandard_list _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_nonstandard_list.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nonstandard_list.auth_asym_id" # save_ # save__pdbx_nonstandard_list.auth_seq_id _item_description.description ; Residue number of the nonstandard group used by the author. ; # _item.name "_pdbx_nonstandard_list.auth_seq_id" _item.category_id pdbx_nonstandard_list _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_nonstandard_list.auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nonstandard_list.auth_seq_id" # save_ # save__pdbx_nonstandard_list.label_asym_id _item_description.description "Chain ID of het group." # _item.name "_pdbx_nonstandard_list.label_asym_id" _item.category_id pdbx_nonstandard_list _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case A B # _item_aliases.alias_name "_ndb_nonstandard_list.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nonstandard_list.label_asym_id" # save_ # save__pdbx_nonstandard_list.label_seq_num _item_description.description "Residue number of het group." # _item.name "_pdbx_nonstandard_list.label_seq_num" _item.category_id pdbx_nonstandard_list _item.mandatory_code no # _item_type.code code # _item_examples.case 2 # _item_aliases.alias_name "_ndb_nonstandard_list.label_seq_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nonstandard_list.label_seq_num" # save_ # save__pdbx_nonstandard_list.label_seq_id _item_description.description "Residue id of het group." # _item.name "_pdbx_nonstandard_list.label_seq_id" _item.category_id pdbx_nonstandard_list _item.mandatory_code yes # _item_type.code int # _item_examples.case 2 # _item_aliases.alias_name "_ndb_nonstandard_list.label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nonstandard_list.label_seq_id" # save_ # save__pdbx_nonstandard_list.ins_code _item_description.description "Insertion code of het group." # _item.name "_pdbx_nonstandard_list.ins_code" _item.category_id pdbx_nonstandard_list _item.mandatory_code no # _item_type.code code # _item_examples.case A # _item_aliases.alias_name "_ndb_nonstandard_list.ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nonstandard_list.ins_code" # save_ # save__pdbx_nonstandard_list.number_atoms_nh _item_description.description "The number of non-hydrogen atoms in the het group." # _item.name "_pdbx_nonstandard_list.number_atoms_nh" _item.category_id pdbx_nonstandard_list _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_nonstandard_list.number_atoms_nh" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nonstandard_list.number_atoms_nh" # save_ # save_pdbx_pdb_compnd _category.description "This is a place holder for the PDB COMPND." _category.id pdbx_pdb_compnd _category.mandatory_code no # _category_key.name "_pdbx_pdb_compnd.id" # loop_ _category_group.id inclusive_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_pdb_compnd # save_ # save__pdbx_pdb_compnd.id _item_description.description "NDB ID." # _item.name "_pdbx_pdb_compnd.id" _item.category_id pdbx_pdb_compnd _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # _item_aliases.alias_name "_ndb_pdb_compnd.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_pdb_compnd.id" # save_ # save__pdbx_pdb_compnd.text _item_description.description "PDB COMPND record." # _item.name "_pdbx_pdb_compnd.text" _item.category_id pdbx_pdb_compnd _item.mandatory_code no # _item_type.code text # _item_examples.case ; BARNASE (G SPECIFIC ENDONUCLEASE) (E.C.3.1.27.-) MUTANT WITH SER 91 REPLACED BY ALA (S91A) ; # _item_aliases.alias_name "_ndb_pdb_compnd.text" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_pdb_compnd.text" # save_ # save_pdbx_pdb_source _category.description "This is a place holder for the PDB SOURCE." _category.id pdbx_pdb_source _category.mandatory_code no # _category_key.name "_pdbx_pdb_source.id" # loop_ _category_group.id inclusive_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_pdb_source # save_ # save__pdbx_pdb_source.id _item_description.description "NDB ID." # _item.name "_pdbx_pdb_source.id" _item.category_id pdbx_pdb_source _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # _item_aliases.alias_name "_ndb_pdb_source.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_pdb_source.id" # save_ # save__pdbx_pdb_source.text _item_description.description "PDB SOURCE record." # _item.name "_pdbx_pdb_source.text" _item.category_id pdbx_pdb_source _item.mandatory_code no # _item_type.code text # _item_examples.case ; EXPRESSED IN (ESCHERICHIA COLI) ; # _item_aliases.alias_name "_ndb_pdb_source.text" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_pdb_source.text" # save_ # save_pdbx_protein_info _category.description ; Data items in the PDBX_PROTEIN_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. ; _category.id pdbx_protein_info _category.mandatory_code no # _category_key.name "_pdbx_protein_info.id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry PDE001 ; _category_examples.case ; loop_ _pdbx_protein_info.id _pdbx_protein_info.name _pdbx_protein_info.num_per_asym_unit 1 'ECO RI endonuclease' 1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_protein_info # save_ # save__pdbx_protein_info.id _item_description.description "Serial number." # _item.name "_pdbx_protein_info.id" _item.category_id pdbx_protein_info _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_protein_info.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_protein_info.id" # save_ # save__pdbx_protein_info.name _item_description.description "Name of protein." # _item.name "_pdbx_protein_info.name" _item.category_id pdbx_protein_info _item.mandatory_code yes # _item_type.code line # _item_aliases.alias_name "_ndb_protein_info.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_protein_info.name" # save_ # save__pdbx_protein_info.num_per_asym_unit _item_description.description "Number of protein molecules per asymmetric unit." # _item.name "_pdbx_protein_info.num_per_asym_unit" _item.category_id pdbx_protein_info _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_protein_info.num_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_protein_info.num_per_asym_unit" # save_ # save__pdbx_refine.free_R_val_no_cutoff _item_description.description "Free R-value (no cutoff)" # _item.name "_pdbx_refine.free_R_val_no_cutoff" _item.category_id pdbx_refine _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_refine.free_R_val_no_cutoff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_refine.free_R_val_no_cutoff" # save_ # save_pdbx_solvent_info _category.description ; Data items in the PDBX_SOLVENT_INFO category are still used until the 'entity' categories are entered into the database, even though the information is repeated. ; _category.id pdbx_solvent_info _category.mandatory_code no # _category_key.name "_pdbx_solvent_info.id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry DDH048 ; _category_examples.case ; loop_ _pdbx_solvent_info.id _pdbx_solvent_info.name _pdbx_solvent_info.numb_per_asym_unit 1 water 22 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_solvent_info # save_ # save__pdbx_solvent_info.id _item_description.description "Serial number." # _item.name "_pdbx_solvent_info.id" _item.category_id pdbx_solvent_info _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # _item_aliases.alias_name "_ndb_solvent_info.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_solvent_info.id" # save_ # save__pdbx_solvent_info.name _item_description.description "Name of solvent." # _item.name "_pdbx_solvent_info.name" _item.category_id pdbx_solvent_info _item.mandatory_code yes # _item_type.code line # _item_examples.case WATER # _item_aliases.alias_name "_ndb_solvent_info.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_solvent_info.name" # save_ # save__pdbx_solvent_info.numb_per_asym_unit _item_description.description "Number of solvent molecules per asymmetric unit." # _item.name "_pdbx_solvent_info.numb_per_asym_unit" _item.category_id pdbx_solvent_info _item.mandatory_code yes # _item_type.code int # _item_examples.case 22 # _item_aliases.alias_name "_ndb_solvent_info.numb_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_solvent_info.numb_per_asym_unit" # save_ # save_pdbx_source _category.description ; Data item will still be used until the ENTITY category is fully adopted by NDBQuery. ; _category.id pdbx_source _category.mandatory_code no # loop_ _category_group.id inclusive_group ndb_group # _category_key.name "_pdbx_source.src_method" # _category_examples.detail ; Example 1 - based on NDB entry BDL001 ; _category_examples.case ; loop_ _pdbx_source.src_method 'synthetic' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_source # save_ # save__pdbx_source.src_method _item_description.description "Source of biological unit. Mostly: SYNTHETIC" # _item.name "_pdbx_source.src_method" _item.category_id pdbx_source _item.mandatory_code yes # _item_type.code text # _item_examples.case synthetic # _item_aliases.alias_name "_ndb_source.src_method" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_source.src_method" # save_ # save_pdbx_struct_biol_func _category.description ; Data items in the PDBX_STRUCT_BIOL_FUNC category record details about the function of a particular biological assembly. ; _category.id pdbx_struct_biol_func _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_biol_func.id" "_pdbx_struct_biol_func.biol_id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry NRT0001 ; _category_examples.case ; loop_ _pdbx_struct_biol_func.id _pdbx_struct_biol_func.biol_id _pdbx_struct_biol_func.function 1 1 'Oxygen Transport' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_biol_func # save_ # save__pdbx_struct_biol_func.id _item_description.description ; A code which must uniquely identify each function assigned to a biological assembly. ; # _item.name "_pdbx_struct_biol_func.id" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_struct_biol_func.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_biol_func.id" # save_ # save__pdbx_struct_biol_func.biol_id _item_description.description ; This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category. ; # _item.name "_pdbx_struct_biol_func.biol_id" _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_struct_biol_func.biol_id" _item_linked.parent_name "_struct_biol.id" # _item_aliases.alias_name "_ndb_struct_biol_func.biol_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_biol_func.biol_id" # save_ # save__pdbx_struct_biol_func.function _item_description.description "The function assigned to the biological assembly." # _item.name "_pdbx_struct_biol_func.function" _item.mandatory_code yes # _item_type.code text # _item_examples.case "OXYGEN TRANSPORT" # _item_aliases.alias_name "_ndb_struct_biol_func.function" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_biol_func.function" # save_ # save_pdbx_struct_pack_gen _category.description ; Data items in the PDBX_STRUCT_PACK_GEN category record details about the generation of the packing picture(s). ; _category.id pdbx_struct_pack_gen _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_pack_gen.id" "_pdbx_struct_pack_gen.asym_id" "_pdbx_struct_pack_gen.symmetry" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry ADJ066 ; _category_examples.case ; loop_ _pdbx_struct_pack_gen.id _pdbx_struct_pack_gen.asym_id _pdbx_struct_pack_gen.symmetry _pdbx_struct_pack_gen.color_red _pdbx_struct_pack_gen.color_green _pdbx_struct_pack_gen.color_blue 1 A 1_555 .2 .3 .4 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_pack_gen # save_ # save__pdbx_struct_pack_gen.id _item_description.description "Ordinal identifier" # _item.name "_pdbx_struct_pack_gen.id" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_struct_pack_gen.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_pack_gen.id" # save_ # save__pdbx_struct_pack_gen.asym_id _item_description.description ; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_pdbx_struct_pack_gen.asym_id" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_struct_pack_gen.asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_pack_gen.asym_id" # save_ # save__pdbx_struct_pack_gen.symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom set specified by _pdbx_struct_pack_gen.asym_id to generate a packing picture. ; # _item.name "_pdbx_struct_pack_gen.symmetry" _item.category_id pdbx_struct_pack_gen _item.mandatory_code yes # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _item_aliases.alias_name "_ndb_struct_pack_gen.symmetry" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_pack_gen.symmetry" # save_ # save__pdbx_struct_pack_gen.color_red _item_description.description "Gives rgb color code in order to produce atlas entry packing picture." # _item.name "_pdbx_struct_pack_gen.color_red" _item.category_id pdbx_struct_pack_gen _item.mandatory_code no # _item_default.value ? # _item_type.code float # _item_examples.case 0.6 # _item_aliases.alias_name "_ndb_struct_pack_gen.color_red" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_pack_gen.color_red" # save_ # save__pdbx_struct_pack_gen.color_green _item_description.description "Gives rgb color code in order to produce atlas entry packing picture." # _item.name "_pdbx_struct_pack_gen.color_green" _item.category_id pdbx_struct_pack_gen _item.mandatory_code no # _item_default.value ? # _item_type.code float # _item_examples.case 0.6 # _item_aliases.alias_name "_ndb_struct_pack_gen.color_green" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_pack_gen.color_green" # save_ # save__pdbx_struct_pack_gen.color_blue _item_description.description "Gives rgb color code in order to produce atlas entry packing picture." # _item.name "_pdbx_struct_pack_gen.color_blue" _item.category_id pdbx_struct_pack_gen _item.mandatory_code no # _item_default.value ? # _item_type.code float # _item_examples.case 0.6 # _item_aliases.alias_name "_ndb_struct_pack_gen.color_blue" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_pack_gen.color_blue" # save_ # save__pdbx_struct_pack_gen.crystal_type _item_description.description "Crystal type" # _item.name "_pdbx_struct_pack_gen.crystal_type" _item.category_id pdbx_struct_pack_gen _item.mandatory_code no # _item_default.value ? # _item_type.code int # _item_aliases.alias_name "_ndb_struct_pack_gen.crystal_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_pack_gen.crystal_type" # save_ # save__pdbx_struct_pack_gen.packing_type _item_description.description "Packing type" # _item.name "_pdbx_struct_pack_gen.packing_type" _item.category_id pdbx_struct_pack_gen _item.mandatory_code no # _item_default.value ? # _item_type.code int # _item_aliases.alias_name "_ndb_struct_pack_gen.packing_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_pack_gen.packing_type" # save_ # save_pdbx_trna_info _category.description ; Data items in the PDBX_TRNA_INFO category are still used until the 'entity' categories are entered into the database, even though the T-RNA is repeated. ; _category.id pdbx_trna_info _category.mandatory_code no # _category_key.name "_pdbx_trna_info.id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry TRNA04 ; _category_examples.case ; loop_ _pdbx_trna_info.id _pdbx_trna_info.name _pdbx_trna_info.num_per_asym_unit 1 'Yeast Phenylalanine T-RNA' 1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_trna_info # save_ # save__pdbx_trna_info.id _item_description.description "Serial number." # _item.name "_pdbx_trna_info.id" _item.category_id pdbx_trna_info _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # _item_aliases.alias_name "_ndb_trna_info.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_trna_info.id" # save_ # save__pdbx_trna_info.name _item_description.description "Name of trna." # _item.name "_pdbx_trna_info.name" _item.category_id pdbx_trna_info _item.mandatory_code yes # _item_type.code line # _item_examples.case "Yeast Phenylalanine T-RNA" # _item_aliases.alias_name "_ndb_trna_info.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_trna_info.name" # save_ # save__pdbx_trna_info.num_per_asym_unit _item_description.description "Number of trna molecules per asymmetric unit." # _item.name "_pdbx_trna_info.num_per_asym_unit" _item.category_id pdbx_trna_info _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_aliases.alias_name "_ndb_trna_info.num_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_trna_info.num_per_asym_unit" # save_ # save_pdbx_unpair _category.description ; These records give information about residues which do not pair (h-bond) in the asymmetric unit. The records about Watson-Crick base pairing depend on these records. ; _category.id pdbx_unpair _category.mandatory_code no # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_key.name "_pdbx_unpair.chain_id" # _category_examples.detail ; Example 1 - based on NDB entry PDR001 ; _category_examples.case ; loop_ _pdbx_unpair.chain_id _pdbx_unpair.residue_name _pdbx_unpair.residue_number A A 1 B T 21 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_unpair # save_ # save__pdbx_unpair.chain_id _item_description.description "Strand id." # _item.name "_pdbx_unpair.chain_id" _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case A B # _item_aliases.alias_name "_ndb_unpair.chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_unpair.chain_id" # save_ # save__pdbx_unpair.residue_name _item_description.description "Name of residue which does not pair." # _item.name "_pdbx_unpair.residue_name" _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case G U # _item_aliases.alias_name "_ndb_unpair.residue_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_unpair.residue_name" # save_ # save__pdbx_unpair.residue_number _item_description.description "Number of residue which does not pair." # _item.name "_pdbx_unpair.residue_number" _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_ndb_unpair.residue_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_unpair.residue_number" # save_ # save_pdbx_refine_ls_restr_ncs _category.description ; Holds details of NCS restraints in cases where multiple conditions are provided for each domain. ; _category.id pdbx_refine_ls_restr_ncs _category.mandatory_code no # _category_key.name "_pdbx_refine_ls_restr_ncs.dom_id" # _ndb_category_examples.detail . _ndb_category_examples.case ; loop_ _pdbx_refine_ls_restr_ncs.dom_id _pdbx_refine_ls_restr_ncs.type _pdbx_refine_ls_restr_ncs.number _pdbx_refine_ls_restr_ncs.rms_dev _pdbx_refine_ls_restr_ncs.weight 'd1' 'tight positional' 402 0.683 0.050 'd1' 'medium positional' 184 0.422 0.050 'd1' 'loose positional' 305 1.092 5.000 ; # loop_ _category_group.id inclusive_group pdbx_group refine_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_refine_ls_restr_ncs # save_ # save__pdbx_refine_ls_restr_ncs.dom_id _item_description.description ; This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category. ; # _item.name "_pdbx_refine_ls_restr_ncs.dom_id" _item.category_id pdbx_refine_ls_restr_ncs _item.mandatory_code yes # _item_type.code line # _item_examples.case d1 # _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.dom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.dom_id" # save_ # save__pdbx_refine_ls_restr_ncs.type _item_description.description ; The type of restraint applied to the domain specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains against which it was restrained. ; # _item.name "_pdbx_refine_ls_restr_ncs.type" _item.category_id pdbx_refine_ls_restr_ncs _item.mandatory_code no # _item_type.code line # _item_examples.case 0.49 # _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.type" # save_ # save__pdbx_refine_ls_restr_ncs.number _item_description.description ; The number of this type of restraint applied to the domain specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains against which it was restrained. ; # _item.name "_pdbx_refine_ls_restr_ncs.number" _item.category_id pdbx_refine_ls_restr_ncs _item.mandatory_code no # _item_type.code int # _item_examples.case 402 # _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.number" # save_ # save__pdbx_refine_ls_restr_ncs.rms_dev _item_description.description ; The root-mean-square deviation in restraints for the domain specified by _pdbx_refine_ls_restr_ncs.dom_id and in the domains against which it was restrained. ; # _item.name "_pdbx_refine_ls_restr_ncs.rms_dev" _item.category_id pdbx_refine_ls_restr_ncs _item.mandatory_code no # _item_type.code float # _item_examples.case 0.49 # _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.rms_dev" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.rms_dev" # save_ # save__pdbx_refine_ls_restr_ncs.weight _item_description.description ; The value of the weighting coefficient used in non-crystalographic restaint in the domain specified by _pdbx_refine_ls_restr_ncs.dom_id to equivalent atomic positions in the domains against which it was restrained. ; # _item.name "_pdbx_refine_ls_restr_ncs.weight" _item.category_id pdbx_refine_ls_restr_ncs _item.mandatory_code no # _item_type.code float # _item_examples.case 0.50 # _item_aliases.alias_name "_rcsb_refine_ls_restr_ncs.weight" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_refine_ls_restr_ncs.weight" # save_ # save_pdbx_struct_ncs_virus_gen _category.description ; Data items in the PDBX_STRUCT_NCS_VIRUS_GEN category record details about the generation of virus structures from NCS matrix operators. ; _category.id pdbx_struct_ncs_virus_gen _category.mandatory_code no # _category_key.name "_pdbx_struct_ncs_virus_gen.id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_struct_ncs_virus_gen.id _pdbx_struct_ncs_virus_gen.oper_id _pdbx_struct_ncs_virus_gen.asym_id _pdbx_struct_ncs_virus_gen.pdb_chain_id 1 1 A A 2 2 B B 3 3 C C ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_ncs_virus_gen # save_ # save__pdbx_struct_ncs_virus_gen.id _item_description.description "Unique id for generator." # _item.name "_pdbx_struct_ncs_virus_gen.id" _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # _item_aliases.alias_name "_rcsb_struct_ncs_virus_gen.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_ncs_virus_gen.id" # save_ # save__pdbx_struct_ncs_virus_gen.oper_id _item_description.description "Identifies the NCS operation (_struct_ncs_oper.id)" # _item.name "_pdbx_struct_ncs_virus_gen.oper_id" _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_linked.child_name "_pdbx_struct_ncs_virus_gen.oper_id" _item_linked.parent_name "_struct_ncs_oper.id" # _item_aliases.alias_name "_rcsb_struct_ncs_virus_gen.oper_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_ncs_virus_gen.oper_id" # save_ # save__pdbx_struct_ncs_virus_gen.asym_id _item_description.description ; The NCS operation is applied to the component of the asymmetric unit identified by this id. ; # _item.name "_pdbx_struct_ncs_virus_gen.asym_id" _item.mandatory_code yes # _item_type.code code # _item_examples.case A # _item_linked.child_name "_pdbx_struct_ncs_virus_gen.asym_id" _item_linked.parent_name "_struct_asym.id" # _item_aliases.alias_name "_rcsb_struct_ncs_virus_gen.asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_ncs_virus_gen.asym_id" # save_ # save__pdbx_struct_ncs_virus_gen.pdb_chain_id _item_description.description ; The NCS operation is applied to the chain identified by this id. ; # _item.name "_pdbx_struct_ncs_virus_gen.pdb_chain_id" _item.mandatory_code yes # _item_type.code code # _item_examples.case A # _item_aliases.alias_name "_rcsb_struct_ncs_virus_gen.pdb_chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_ncs_virus_gen.pdb_chain_id" # save_ # save__atom_site.pdbx_group_NDB _item_description.description "The ATOM group code used by the NDB." # _item.name "_atom_site.pdbx_group_NDB" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_group_NDB" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.pdbx_group_NDB" # save_ # save__atom_site.pdbx_atom_group _item_description.description "The ATOM group code used by the NDB." # _item.name "_atom_site.pdbx_atom_group" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_atom_group" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.pdbx_atom_group" # save_ # save__atom_site.pdbx_label_seq_num _item_description.description "Sequential residue number used by NDB." # _item.name "_atom_site.pdbx_label_seq_num" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_label_seq_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.pdbx_label_seq_num" # save_ # save__atom_site.pdbx_not_in_asym _item_description.description "Will identify with a 'Y' that this strand got generated." # _item.name "_atom_site.pdbx_not_in_asym" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site.ndb_not_in_asym" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site.pdbx_not_in_asym" # save_ # save__atom_site_anisotrop.pdbx_not_in_asym _item_description.description "Will identify with a 'Y' that this strand got generated." # _item.name "_atom_site_anisotrop.pdbx_not_in_asym" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site_anisotrop.ndb_not_in_asym" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_not_in_asym" # save_ # save__atom_site_anisotrop.pdbx_PDB_residue_no _item_description.description "PDB residue number." # _item.name "_atom_site_anisotrop.pdbx_PDB_residue_no" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_PDB_residue_no" # save_ # save__atom_site_anisotrop.pdbx_PDB_residue_name _item_description.description "PDB residue name." # _item.name "_atom_site_anisotrop.pdbx_PDB_residue_name" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_residue_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_PDB_residue_name" # save_ # save__atom_site_anisotrop.pdbx_PDB_strand_id _item_description.description "PDB strand id." # _item.name "_atom_site_anisotrop.pdbx_PDB_strand_id" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_strand_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_PDB_strand_id" # save_ # save__atom_site_anisotrop.pdbx_PDB_atom_name _item_description.description "PDB atom name." # _item.name "_atom_site_anisotrop.pdbx_PDB_atom_name" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_atom_site_anisotrop.ndb_PDB_atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_PDB_atom_name" # save_ # save__atom_site_anisotrop.pdbx_auth_atom_name _item_description.description "Author's atom name." # _item.name "_atom_site_anisotrop.pdbx_auth_atom_name" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_atom_site_anisotrop.ndb_auth_atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_auth_atom_name" # save_ # save__atom_site_anisotrop.pdbx_label_ins_code _item_description.description "NDB INSERTION CODE" # _item.name "_atom_site_anisotrop.pdbx_label_ins_code" _item.category_id atom_site_anisotrop _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_atom_site_anisotrop.ndb_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_atom_site_anisotrop.pdbx_label_ins_code" # save_ # save__chem_comp.pdbx_class_1 _item_description.description ; Internal classifier used to organize ligand dictionary (broad chemical class). ; # _item.name "_chem_comp.pdbx_class_1" _item.category_id chem_comp _item.mandatory_code no # _item_type.code line # _item_examples.case "HETEROCYCLIC AROMATIC COMPOUNDS" # _item_aliases.alias_name "_chem_comp.rcsb_class_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_class_1" # save_ # save__chem_comp.pdbx_class_2 _item_description.description ; Internal classifier used to organize ligand dictionary (notable chemical features). ; # _item.name "_chem_comp.pdbx_class_2" _item.category_id chem_comp _item.mandatory_code no # _item_type.code line # _item_examples.case "COMPOUNDS WITH THIAZOLIDINE" # _item_aliases.alias_name "_chem_comp.rcsb_class_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_class_2" # save_ # save__chem_comp.pdbx_comp_type _item_description.description "A type classification of this chemical component." # _item.name "_chem_comp.pdbx_comp_type" _item.category_id chem_comp _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail solvent . "organic ligand" . "inorganic ligand" . "organometalic ligand" . "metal cation" . # _item_aliases.alias_name "_chem_comp.ndb_comp_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_comp_type" # save_ # save__chem_comp.pdbx_reserved_name _item_description.description ; Previous chemical name used for this component if a name correction has been made. ; # _item.name "_chem_comp.pdbx_reserved_name" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_chem_comp.rcsb_reserved_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_reserved_name" # save_ # save__chem_comp.pdbx_status _item_description.description "Release status of component" # _item.name "_chem_comp.pdbx_status" _item.category_id chem_comp _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_chem_comp.rcsb_status" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_status" # save_ # save__chem_comp.pdbx_type_modified _item_description.description "Modification flag." # _item.name "_chem_comp.pdbx_type_modified" _item.category_id chem_comp _item.mandatory_code no # _item_type.code int # loop_ _item_range.maximum _item_range.minimum 1 1 1 0 0 0 # _item_aliases.alias_name "_chem_comp.rcsb_type_modified" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_type_modified" # save_ # save__chem_comp.pdbx_casnum _item_description.description "Chemical Abstract Service identifier." # _item.name "_chem_comp.pdbx_casnum" _item.category_id chem_comp _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_chem_comp.rcsb_casnum" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_casnum" # save_ # save__chem_comp.pdbx_smiles _item_description.description "SMILES code for component." # _item.name "_chem_comp.pdbx_smiles" _item.category_id chem_comp _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_chem_comp.rcsb_smiles" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_smiles" # save_ # save__chem_comp.pdbx_nscnum _item_description.description "NSC identifier for component." # _item.name "_chem_comp.pdbx_nscnum" _item.category_id chem_comp _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_chem_comp.rcsb_nscnum" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_chem_comp.pdbx_nscnum" # save_ # save__database.pdbx_code_NDB _item_description.description ; The code assigned by the NDB. ; # _item.name "_database.pdbx_code_NDB" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_examples.case BDL001 # _item_aliases.alias_name "_database.ndb_code_NDB" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_database.pdbx_code_NDB" # save_ # save__database.pdbx_code_PDB _item_description.description ; The code assigned by the PDB. ; # _item.name "_database.pdbx_code_PDB" _item.category_id database _item.mandatory_code no # _item_type.code code # _item_examples.case 1BNA # _item_aliases.alias_name "_database.ndb_code_PDB" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_database.pdbx_code_PDB" # save_ # save__database.pdbx_related_codes_PDB _item_description.description ; The codes of related PDB entries. ; # _item.name "_database.pdbx_related_codes_PDB" _item.category_id database _item.mandatory_code no # _item_type.code line # _item_examples.case 1NK1,1NK2 # _item_aliases.alias_name "_database.rcsb_related_codes_PDB" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_database.pdbx_related_codes_PDB" # save_ # save__database_PDB_rev.pdbx_record_revised_1 _item_description.description ; The first PDB record name that was revised. OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type ; # _item.name "_database_PDB_rev.pdbx_record_revised_1" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case TITLE HEADER COMPND SOURCE # _item_aliases.alias_name "_database_PDB_rev.rcsb_record_revised_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_database_PDB_rev.pdbx_record_revised_1" # save_ # save__database_PDB_rev.pdbx_record_revised_2 _item_description.description ; The second PDB record name that was revised. OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type ; # _item.name "_database_PDB_rev.pdbx_record_revised_2" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case TITLE HEADER COMPND SOURCE # _item_aliases.alias_name "_database_PDB_rev.rcsb_record_revised_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_database_PDB_rev.pdbx_record_revised_2" # save_ # save__database_PDB_rev.pdbx_record_revised_3 _item_description.description ; The third PDB record name that was revised. OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type ; # _item.name "_database_PDB_rev.pdbx_record_revised_3" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case TITLE HEADER COMPND SOURCE # _item_aliases.alias_name "_database_PDB_rev.rcsb_record_revised_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_database_PDB_rev.pdbx_record_revised_3" # save_ # save__database_PDB_rev.pdbx_record_revised_4 _item_description.description ; The fourth PDB record name that was revised. OBSOLETE LOCAL ITEM -- Replaced by _database_PDB_rev_record.type ; # _item.name "_database_PDB_rev.pdbx_record_revised_4" _item.category_id database_PDB_rev _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case TITLE HEADER COMPND SOURCE # _item_aliases.alias_name "_database_PDB_rev.rcsb_record_revised_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_database_PDB_rev.pdbx_record_revised_4" # save_ # save__diffrn_measurement.pdbx_date _item_description.description "The date of data measurement" # _item.name "_diffrn_measurement.pdbx_date" _item.category_id diffrn_measurement _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case yyyy-mm-dd # _item_aliases.alias_name "_diffrn_measurement.ndb_date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_diffrn_measurement.pdbx_date" # save_ # save__diffrn_source.pdbx_synchrotron_y_n _item_description.description "Yes/No if synchrotron source was used or not." # _item.name "_diffrn_source.pdbx_synchrotron_y_n" _item.category_id diffrn_source _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case Y N # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_diffrn_source.pdbx_synchrotron_y_n" N . "_diffrn_source.pdbx_synchrotron_y_n" Y . # _item_aliases.alias_name "_diffrn_source.ndb_synchrotron_y_n" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_diffrn_source.pdbx_synchrotron_y_n" # save_ # save__diffrn_source.pdbx_source_specific_beamline _item_description.description "Beamline for synchrotron source." # _item.name "_diffrn_source.pdbx_source_specific_beamline" _item.category_id diffrn_source _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case 6A2 7.2 9.5 9.6 A-1 A1 BL-6A BW6 BW7B F-1 F1 PX7.2 PX9.6 UNDULATOR W32 WIGGLER X11 X12C X25 X26-C X31 X4A X8C # _item_aliases.alias_name "_diffrn_source.ndb_source_specific_beamline" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_diffrn_source.pdbx_source_specific_beamline" # save_ # save__entity.pdbx_entities_per_biological_unit _item_description.description "Number of entity molecules in the biological assembly." # _item.name "_entity.pdbx_entities_per_biological_unit" _item.category_id entity _item.mandatory_code no # _item_type.code float # loop_ _item_examples.case 1 2 3 # _item_aliases.alias_name "_entity.bmcd_entities_per_biological_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity.pdbx_entities_per_biological_unit" # save_ # save__entity_keywords.pdbx_antibody_isotype _item_description.description "PDB placeholder." # _item.name "_entity_keywords.pdbx_antibody_isotype" _item.category_id entity_keywords _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_entity_keywords.ndb_antibody_isotype" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_keywords.pdbx_antibody_isotype" # save_ # save__entity_poly.pdbx_build_self_reference _item_description.description ; A code to indicate that this sequence should be assigned a PDB sequence reference. ; # _item.name "_entity_poly.pdbx_build_self_reference" _item.category_id entity_poly _item.mandatory_code no # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_examples.case Y # _item_aliases.alias_name "_entity_poly.rcsb_build_self_reference" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_build_self_reference" # save_ # save__entity_poly.pdbx_N_terminal_seq_one_letter_code _item_description.description "N-terminal cloning artifacts and/or HIS tag." # _item.name "_entity_poly.pdbx_N_terminal_seq_one_letter_code" _item.category_id entity_poly _item.mandatory_code no # _item_type.code text # _item_examples.case HHHHHH # _item_aliases.alias_name "_entity_poly.rcsb_N_terminal_seq_one_letter_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_N_terminal_seq_one_letter_code" # save_ # save__entity_poly.pdbx_C_terminal_seq_one_letter_code _item_description.description "C-terminal cloning artifacts and/or HIS tag." # _item.name "_entity_poly.pdbx_C_terminal_seq_one_letter_code" _item.category_id entity_poly _item.mandatory_code no # _item_type.code text # _item_examples.case HHHHHH # _item_aliases.alias_name "_entity_poly.rcsb_C_terminal_seq_one_letter_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_C_terminal_seq_one_letter_code" # save_ # save__entity_poly.pdbx_seq_three_letter_code _item_description.description ; Chemical sequence expressed as string of three-letter amino acid codes. ; # _item.name "_entity_poly.pdbx_seq_three_letter_code" _item.category_id entity_poly _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case _item_examples.detail ALA alanine ARG arginine ASN asparagine ASP aspartic-acid ASX "ambiguous asparagine/aspartic-acid" CYS cysteine GLN glutamine GLU glutamic-acid GLY glycine GLX "ambiguous glutamine/glutamic acid" HIS histidine ILE isoleucine LEU leucine LYS lysine MET methionine PHE phenylalanine PRO proline SER serine THR threonine TRP tryptophan TYR tyrosine VAL valine 1MA 1-methyladenosine 5MC 5-methycytosine OMC 2(prime)-O-methycytodine 1MG 1-methyguanosine 2MG N(2)-methyguanosine M2G N(2)-dimethyguanosine 7MG 7-methyguanosine 0MG 2(prime)-O-methyguanosine H2U diydrouridine 5MU ribosylthymidine PSU pseudouridine ACE "acetic acid" FOR "formic acid" HOH water UNK other # _item_aliases.alias_name "_entity_poly.ndb_seq_three_letter_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_seq_three_letter_code" # save_ # save__entity_poly.pdbx_seq_db_name _item_description.description ; The name of the sequence data base containing a database entry for this sequence. ; # _item.name "_entity_poly.pdbx_seq_db_name" _item.category_id entity_poly _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value EMBL GB PIR SWS UNP # loop_ _item_examples.case "Enter UNP for a Uniport entry" "Enter SWS for a Swiss-Prot entry" "Enter GB for a GenBank entry" "Enter EMBL for an European Molecular Biology Laboratory entry" "Enter PIR for a Protein Information Resource entry" # _item_aliases.alias_name "_entity_poly.rcsb_seq_db_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_seq_db_name" # save_ # save__entity_poly.pdbx_seq_db_id _item_description.description "The identifier for this sequence in the sequence data base." # _item.name "_entity_poly.pdbx_seq_db_id" _item.category_id entity_poly _item.mandatory_code no # _item_type.code line # _item_examples.case P00730 # _item_aliases.alias_name "_entity_poly.rcsb_seq_db_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_seq_db_id" # save_ # save__entity_poly.pdbx_seq_align_begin _item_description.description ; The sequence position in the database sequence at which the alignment with your sequence begins. ; # _item.name "_entity_poly.pdbx_seq_align_begin" _item.category_id entity_poly _item.mandatory_code no # _item_type.code int # _item_examples.case 59 # _item_aliases.alias_name "_entity_poly.rcsb_seq_align_begin" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_seq_align_begin" # save_ # save__entity_poly.pdbx_seq_align_end _item_description.description ; The sequence position in the database sequence at which the alignment with your sequence ends. ; # _item.name "_entity_poly.pdbx_seq_align_end" _item.category_id entity_poly _item.mandatory_code no # _item_type.code int # _item_examples.case 685 # _item_aliases.alias_name "_entity_poly.rcsb_seq_align_end" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_poly.pdbx_seq_align_end" # save_ # save__entity_src_gen.pdbx_gene_src_culture_collection _item_description.description "Culture collection identifier." # _item.name "_entity_src_gen.pdbx_gene_src_culture_collection" _item.category_id entity_src_gen _item.mandatory_code no # _item_type.code text # _item_examples.case 6051 # _item_aliases.alias_name "_entity_src_gen.ndb_gene_src_culture_collection" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_src_gen.pdbx_gene_src_culture_collection" # save_ # save__entity_src_nat.pdbx_culture_collection _item_description.description "Culture Collection identifier." # _item.name "_entity_src_nat.pdbx_culture_collection" _item.category_id entity_src_nat _item.mandatory_code no # _item_type.code text # _item_examples.case 6051 # _item_aliases.alias_name "_entity_src_nat.ndb_culture_collection" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_entity_src_nat.pdbx_culture_collection" # save_ # save__exptl_crystal.pdbx_crystal_image _item_description.description ; A code to indicate that a crystal image is available for this crystal. ; # _item.name "_exptl_crystal.pdbx_crystal_image" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_image" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_image" # save_ # save__exptl_crystal.pdbx_x-ray_image _item_description.description ; A code to indicate that an x-ray image is available for this crystal. ; # _item.name "_exptl_crystal.pdbx_x-ray_image" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # _item_aliases.alias_name "_exptl_crystal.bmcd_x-ray_image" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal.pdbx_x-ray_image" # save_ # save__exptl_crystal.pdbx_x-ray_image_type _item_description.description "A description of the type of x-ray image for this crystal." # _item.name "_exptl_crystal.pdbx_x-ray_image_type" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_exptl_crystal.bmcd_x-ray_image_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal.pdbx_x-ray_image_type" # save_ # save__exptl_crystal.pdbx_crystal_diffrn_limit _item_description.description "The measured diffraction limit for this crystal." # _item.name "_exptl_crystal.pdbx_crystal_diffrn_limit" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_diffrn_limit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_diffrn_limit" # save_ # save__exptl_crystal.pdbx_crystal_diffrn_lifetime _item_description.description "The measured diffraction limit for this crystal." # _item.name "_exptl_crystal.pdbx_crystal_diffrn_lifetime" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code hours # _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_diffrn_lifetime" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_diffrn_lifetime" # save_ # save__exptl_crystal.pdbx_crystal_direction_1 _item_description.description "The crystal size along the first measured direction in millimeters." # _item.name "_exptl_crystal.pdbx_crystal_direction_1" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code millimetres # _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_direction_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_direction_1" # save_ # save__exptl_crystal.pdbx_crystal_direction_2 _item_description.description "The crystal size along the second measured direction in millimeters." # _item.name "_exptl_crystal.pdbx_crystal_direction_2" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code millimetres # _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_direction_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_direction_2" # save_ # save__exptl_crystal.pdbx_crystal_direction_3 _item_description.description "The crystal size along the third measured direction in millimeters." # _item.name "_exptl_crystal.pdbx_crystal_direction_3" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code millimetres # _item_aliases.alias_name "_exptl_crystal.bmcd_crystal_direction_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal.pdbx_crystal_direction_3" # save_ # save__exptl_crystal.pdbx_mosaic_method _item_description.description ; How parameters derived from the spot shape (such as mosaic block size and rotation, beam divergence, and crossfire) and their errors were estimated. See the related items section. This can be a written description or a citation to a specific software package that determined these parameters. Note, these parameters are considered derived terms from the data, as opposed to measured terms from the instrument (such as diffrn_radiation.div_x_source, a term similar to pdbx_crystal_alignment.crossfire_x). ; # _item.name "_exptl_crystal.pdbx_mosaic_method" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code ucode # loop_ _item_related.related_name _item_related.function_code "_exptl_crystal.pdbx_mosaicity" associated_value "_exptl_crystal.pdbx_mosaic_block_size" associated_value "_pdbx_crystal_alignment.overall_beam_divergence" associated_value "_pdbx_crystal_alignment.crossfire_x" associated_value "_pdbx_crystal_alignment.crossfire_y" associated_value "_pdbx_crystal_alignment.crossfire_xy" associated_value # save_ # save__exptl_crystal.pdbx_mosaic_block_size _item_description.description ; Isotropic and resolution-independent term representing the average size of mosaic domains in the crystal specified in Angstroms. Larger size indicates better ordered crystals. ; # _item.name "_exptl_crystal.pdbx_mosaic_block_size" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_range.maximum . _item_range.minimum 0 # _item_related.related_name "_exptl_crystal.pdbx_mosaic_method" _item_related.function_code associated_value # save_ # save__exptl_crystal.pdbx_mosaic_block_size_esd _item_description.description " The uncertainty in the mosaic block size estimate for the crystal." # _item.name "_exptl_crystal.pdbx_mosaic_block_size_esd" _item.category_id exptl_crystal _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # _item_range.maximum . _item_range.minimum 0 # _item_related.related_name "_exptl_crystal.pdbx_mosaic_block_size" _item_related.function_code associated_esd # save_ # save__exptl_crystal_grow_comp.pdbx_conc_final _item_description.description ; The concentration of this component in the final crystallization solution. This data item should include units of concentration. ; # _item.name "_exptl_crystal_grow_comp.pdbx_conc_final" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_exptl_crystal_grow_comp.bmcd_conc_final" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_conc_final" # save_ # save__exptl_crystal_grow_comp.pdbx_bath _item_description.description "The identification of the cystallization bath." # _item.name "_exptl_crystal_grow_comp.pdbx_bath" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_bath" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_bath" # save_ # save__exptl_crystal_grow_comp.pdbx_salt _item_description.description "The identification of the crystallization salt." # _item.name "_exptl_crystal_grow_comp.pdbx_salt" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_salt" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_salt" # save_ # save__exptl_crystal_grow_comp.pdbx_soak_salt _item_description.description "The identification of the crystallization soaking salt." # _item.name "_exptl_crystal_grow_comp.pdbx_soak_salt" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_soak_salt" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_soak_salt" # save_ # save__exptl_crystal_grow_comp.pdbx_soak_solv _item_description.description "The identification of the crystallization soaking solvent" # _item.name "_exptl_crystal_grow_comp.pdbx_soak_solv" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_soak_solv" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_soak_solv" # save_ # save__exptl_crystal_grow_comp.pdbx_solv _item_description.description "The identification of the crystallization solvent." # _item.name "_exptl_crystal_grow_comp.pdbx_solv" _item.category_id exptl_crystal_grow_comp _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_exptl_crystal_grow_comp.ndb_solv" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_exptl_crystal_grow_comp.pdbx_solv" # save_ # save__refine_B_iso.pdbx_residue_name _item_description.description ; Residue name of those residues treated similarly for isotropic B (temperature) factor refinement. ; # _item.name "_refine_B_iso.pdbx_residue_name" _item.category_id refine_B_iso _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case G A # _item_aliases.alias_name "_refine_B_iso.ndb_residue_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refine_B_iso.pdbx_residue_name" # save_ # save__refine_B_iso.pdbx_strand _item_description.description ; Asym chain id of residues treated similarly for isotropic B (temperature) factor refinement. ; # _item.name "_refine_B_iso.pdbx_strand" _item.category_id refine_B_iso _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_aliases.alias_name "_refine_B_iso.ndb_strand" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refine_B_iso.pdbx_strand" # save_ # save__refine_B_iso.pdbx_residue_num _item_description.description ; Resiude number of residues treated similarly for isotropic B (temperature) factor refinement. ; # _item.name "_refine_B_iso.pdbx_residue_num" _item.category_id refine_B_iso _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case A B # _item_aliases.alias_name "_refine_B_iso.ndb_residue_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refine_B_iso.pdbx_residue_num" # save_ # save__refine_hist.pdbx_number_atoms_solvent _item_description.description "Number of solvent atoms used in refinement" # _item.name "_refine_hist.pdbx_number_atoms_solvent" _item.category_id refine_hist _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_solvent" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refine_hist.pdbx_number_atoms_solvent" # save_ # save__refine_hist.pdbx_number_atoms_total _item_description.description "Number of atoms used in refinement" # _item.name "_refine_hist.pdbx_number_atoms_total" _item.category_id refine_hist _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_refine_hist.rcsb_number_atoms_total" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refine_hist.pdbx_number_atoms_total" # save_ # save__refln.pdbx_anomalous_diff _item_description.description "The measured anomalous difference." # _item.name "_refln.pdbx_anomalous_diff" _item.category_id refln _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refln.ndb_anomalous_diff" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refln.pdbx_anomalous_diff" # save_ # save__refln.pdbx_anomalous_diff_sigma _item_description.description "The standard deviation in the anomalous difference." # _item.name "_refln.pdbx_anomalous_diff_sigma" _item.category_id refln _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refln.ndb_anomalous_diff_sigma" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refln.pdbx_anomalous_diff_sigma" # save_ # save__refln.pdbx_phase_cycle _item_description.description "The phasing cycle." # _item.name "_refln.pdbx_phase_cycle" _item.category_id refln _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refln.rcsb_phase_cycle" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refln.pdbx_phase_cycle" # save_ # save__refln.pdbx_cos_phase_calc _item_description.description "The cosine of the calculated phase" # _item.name "_refln.pdbx_cos_phase_calc" _item.category_id refln _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refln.rcsb_cos_phase_calc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refln.pdbx_cos_phase_calc" # save_ # save__refln.pdbx_sin_phase_calc _item_description.description "The sine of the calculated phase." # _item.name "_refln.pdbx_sin_phase_calc" _item.category_id refln _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_refln.rcsb_sin_phase_calc" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refln.pdbx_sin_phase_calc" # save_ # save__reflns.pdbx_redundancy_reflns_obs _item_description.description "The redundancy in set of observed reflections." # _item.name "_reflns.pdbx_redundancy_reflns_obs" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_reflns.ndb_redundancy_reflns_obs" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns.pdbx_redundancy_reflns_obs" # save_ # save__reflns_shell.pdbx_redundancy_reflns_obs _item_description.description "For this shell, the redundancy in the observed reflections." # _item.name "_reflns_shell.pdbx_redundancy_reflns_obs" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_examples.case 3.1 # _item_aliases.alias_name "_reflns_shell.ndb_redundancy_reflns_obs" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns_shell.pdbx_redundancy_reflns_obs" # save_ # save__struct.pdbx_details _item_description.description ; Additional remarks related to this structure deposition that have not been included in details data items elsewhere. ; # _item.name "_struct.pdbx_details" _item.category_id struct _item.mandatory_code no # _item_type.code text # _item_examples.case ; Hydrogen bonds between peptide chains follow the Rich and Crick model II for collagen. ; # _item_aliases.alias_name "_struct.ndb_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct.pdbx_details" # save_ # save__struct.pdbx_title_text _item_description.description ; A title for the experiment or analysis that is represented in the entry. The default value is the primary citation of the entry. ; # _item.name "_struct.pdbx_title_text" _item.category_id struct _item.mandatory_code no # _item_type.code text # _item_examples.case ; Structure of a B-DNA Dodecamer. Conformation and Dynamic. ; # _item_aliases.alias_name "_struct.ndb_title_text" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct.pdbx_title_text" # save_ # save__struct_asym.pdbx_PDB_id _item_description.description ; This data item is a pointer to _atom_site.pdbx_PDB_strand_id the ATOM_SITE category. ; # _item.name "_struct_asym.pdbx_PDB_id" _item.category_id struct_asym _item.mandatory_code no # _item_type.code code # _item_examples.case 1ABC # _item_aliases.alias_name "_struct_asym.ndb_PDB_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_asym.pdbx_PDB_id" # save_ # save__struct_asym.pdbx_alt_id _item_description.description ; This data item is a pointer to _atom_site.ndb_alias_strand_id the ATOM_SITE category. ; # _item.name "_struct_asym.pdbx_alt_id" _item.category_id struct_asym _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_asym.ndb_alt_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_asym.pdbx_alt_id" # save_ # save__struct_asym.pdbx_type _item_description.description ; This data item describes the general type of the structural elements in the ATOM_SITE category. ; # _item.name "_struct_asym.pdbx_type" _item.category_id struct_asym _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail ATOMN "nucleic acid" ATOMP protein ATOMS sugar HETAD drug HETAS solvent HETAI ion HETAIN inhibitor HETAC coenzyme HETIC "ion complex" # _item_aliases.alias_name "_struct_asym.ndb_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_asym.pdbx_type" # save_ # save__struct_asym.pdbx_order _item_description.description ; This data item gives the order of the structural elements in the ATOM_SITE category. ; # _item.name "_struct_asym.pdbx_order" _item.category_id struct_asym _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_struct_asym.ndb_order" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_asym.pdbx_order" # save_ # save__struct_asym.pdbx_fraction_per_asym_unit _item_description.description ; This data item indicates wheather the structural elements exists only as part of its whole molecule in the asymmetric unit. ; # _item.name "_struct_asym.pdbx_fraction_per_asym_unit" _item.category_id struct_asym _item.mandatory_code no # _item_type.code text # _item_examples.case half # _item_aliases.alias_name "_struct_asym.ndb_fraction_per_asym_unit" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_asym.pdbx_fraction_per_asym_unit" # save_ # save__struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres _item_description.description ; This data item provides the information of how many residues which do not appear in the SEQRES record are missing at the beginning of the strand. ; # _item.name "_struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres" _item.category_id struct_asym _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_struct_asym.ndb_missing_num_begin_of_chain_not_in_seqres" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_asym.pdbx_missing_num_begin_of_chain_not_in_seqres" # save_ # save__struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres _item_description.description ; This data item provides the information of how many residues which do not appear in the SEQRES record are missing at the end of the strand. ; # _item.name "_struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres" _item.category_id struct_asym _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_struct_asym.ndb_missing_num_end_of_chain_not_in_seqres" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_asym.pdbx_missing_num_end_of_chain_not_in_seqres" # save_ # save__struct_asym.pdbx_missing_num_begin_of_chain_in_seqres _item_description.description ; This data item provides the information of how many residues which do appear in the SEQRES record are missing at the beginning of the strand. ; # _item.name "_struct_asym.pdbx_missing_num_begin_of_chain_in_seqres" _item.category_id struct_asym _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_struct_asym.ndb_missing_num_begin_of_chain_in_seqres" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_asym.pdbx_missing_num_begin_of_chain_in_seqres" # save_ # save__struct_biol_gen.pdbx_new_asym_id _item_description.description ; This category gives the NDB strand ids for the complete biomolecule after it is generated. ; # _item.name "_struct_biol_gen.pdbx_new_asym_id" _item.category_id struct_biol_gen _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case A B # _item_aliases.alias_name "_struct_biol_gen.ndb_new_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_new_asym_id" # save_ # save__struct_biol_gen.pdbx_new_pdb_asym_id _item_description.description ; This data item is the PDB strand ID of the strand which will be generated. ; # _item.name "_struct_biol_gen.pdbx_new_pdb_asym_id" _item.category_id struct_biol_gen _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case A B # _item_aliases.alias_name "_struct_biol_gen.ndb_new_pdb_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_new_pdb_asym_id" # save_ # save__struct_biol_gen.pdbx_color_red _item_description.description "Gives rgb color code of this strand." # _item.name "_struct_biol_gen.pdbx_color_red" _item.category_id struct_biol_gen _item.mandatory_code no # _item_default.value ? # _item_type.code float # _item_examples.case 0.6 # _item_aliases.alias_name "_struct_biol_gen.ndb_color_red" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_color_red" # save_ # save__struct_biol_gen.pdbx_color_green _item_description.description "Gives rgb color code of this strand." # _item.name "_struct_biol_gen.pdbx_color_green" _item.category_id struct_biol_gen _item.mandatory_code no # _item_default.value ? # _item_type.code float # _item_examples.case 0.6 # _item_aliases.alias_name "_struct_biol_gen.ndb_color_green" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_color_green" # save_ # save__struct_biol_gen.pdbx_color_blue _item_description.description "Gives rgb color code of this strand." # _item.name "_struct_biol_gen.pdbx_color_blue" _item.category_id struct_biol_gen _item.mandatory_code no # _item_default.value ? # _item_type.code float # _item_examples.case 0.6 # _item_aliases.alias_name "_struct_biol_gen.ndb_color_blue" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_color_blue" # save_ # save__struct_biol_gen.pdbx_after_begin_residue_no _item_description.description ; The new residue number after generation of portions of the biomolecule. ; # _item.name "_struct_biol_gen.pdbx_after_begin_residue_no" _item.category_id struct_biol_gen _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_biol_gen.ndb_after_begin_residue_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_after_begin_residue_no" # save_ # save__struct_biol_gen.pdbx_after_end_residue_no _item_description.description ; The new residue number after generation of portions of the biomolecule. ; # _item.name "_struct_biol_gen.pdbx_after_end_residue_no" _item.category_id struct_biol_gen _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_biol_gen.ndb_after_end_residue_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_after_end_residue_no" # save_ # save__struct_biol_gen.pdbx_before_begin_residue_no _item_description.description ; The number of the first residue to which the symmetry operations have to be applied to generate a portion of the biomolecule. ; # _item.name "_struct_biol_gen.pdbx_before_begin_residue_no" _item.category_id struct_biol_gen _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_biol_gen.ndb_before_begin_residue_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_before_begin_residue_no" # save_ # save__struct_biol_gen.pdbx_before_end_residue_no _item_description.description ; The number of the last residue to which the symmetry operations have to be applied to generate a portion of the biomolecule. ; # _item.name "_struct_biol_gen.pdbx_before_end_residue_no" _item.category_id struct_biol_gen _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_biol_gen.ndb_before_end_residue_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_gen.pdbx_before_end_residue_no" # save_ # save__struct_biol_view.pdbx_vector[1] _item_description.description "translation vector[1]" # _item.name "_struct_biol_view.pdbx_vector[1]" _item.category_id struct_biol_view _item.mandatory_code no # _item_default.value 0.0 # _item_type.code float # _item_sub_category.id vector # _item_aliases.alias_name "_struct_biol_view.ndb_vector[1]" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_view.pdbx_vector[1]" # save_ # save__struct_biol_view.pdbx_vector[2] _item_description.description "translation vector[2]" # _item.name "_struct_biol_view.pdbx_vector[2]" _item.category_id struct_biol_view _item.mandatory_code no # _item_default.value 0.0 # _item_type.code float # _item_sub_category.id vector # _item_aliases.alias_name "_struct_biol_view.ndb_vector[2]" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_view.pdbx_vector[2]" # save_ # save__struct_biol_view.pdbx_vector[3] _item_description.description "translation vector[3]" # _item.name "_struct_biol_view.pdbx_vector[3]" _item.category_id struct_biol_view _item.mandatory_code no # _item_default.value 0.0 # _item_type.code float # _item_sub_category.id vector # _item_aliases.alias_name "_struct_biol_view.ndb_vector[3]" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_biol_view.pdbx_vector[3]" # save_ # save__struct_conn.pdbx_ptnr1_mod_name _item_description.description "The abbreviation of the modifier group." # _item.name "_struct_conn.pdbx_ptnr1_mod_name" _item.category_id struct_conn _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case _item_examples.detail BR "bromine atom" PT(NH3)2 cis-platinum-(NH3)2 # _item_aliases.alias_name "_struct_conn.ndb_ptnr1_mod_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_conn.pdbx_ptnr1_mod_name" # save_ # save__struct_conn.pdbx_ptnr1_sugar_name _item_description.description ; The abbreviation of the sugar modifier in the case it is a conformer of deoxyribose or ribose. ; # _item.name "_struct_conn.pdbx_ptnr1_sugar_name" _item.category_id struct_conn _item.mandatory_code no # _item_type.code line # _item_examples.case ARA _item_examples.detail arabinose # _item_aliases.alias_name "_struct_conn.ndb_ptnr1_sugar_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_conn.pdbx_ptnr1_sugar_name" # save_ # save__struct_conn.pdbx_ptnr1_replaced_atom _item_description.description "The name of the atom which got replaced by the modifier." # _item.name "_struct_conn.pdbx_ptnr1_replaced_atom" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # _item_examples.case O4* # _item_aliases.alias_name "_struct_conn.ndb_ptnr1_replaced_atom" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_conn.pdbx_ptnr1_replaced_atom" # save_ # save__struct_conn.pdbx_ptnr3_auth_ins_code _item_description.description ; A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_struct_conn.pdbx_ptnr3_auth_ins_code" _item.category_id struct_conn _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # _item_aliases.alias_name "_struct_conn.ndb_ptnr3_auth_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_conn.pdbx_ptnr3_auth_ins_code" # save_ # save__struct_keywords.pdbx_details _item_description.description ; Keywords describing this structure. This is constructed by the PROGRAM for the PDB KEYWRD record. ; # _item.name "_struct_keywords.pdbx_details" _item.category_id struct_keywords _item.mandatory_code no # _item_type.code text # loop_ _item_examples.case "B-DNA, DOUBLE HELIX, MODIFIED" "B-DNA, DOUBLE HELIX, FLIPPED OUT BASES" # _item_aliases.alias_name "_struct_keywords.ndb_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_keywords.pdbx_details" # save_ # save__struct_mon_prot_cis.pdbx_auth_ins_code _item_description.description "PDB Insertion code" # _item.name "_struct_mon_prot_cis.pdbx_auth_ins_code" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_mon_prot_cis.pdbx_auth_ins_code" # save_ # save__struct_mon_prot_cis.pdbx_auth_ins_code_2 _item_description.description "PDB Insertion code" # _item.name "_struct_mon_prot_cis.pdbx_auth_ins_code_2" _item.category_id struct_mon_prot_cis _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_struct_mon_prot_cis.ndb_auth_ins_code_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_struct_mon_prot_cis.pdbx_auth_ins_code_2" # save_ # save_pdbx_sequence_annotation _category.description ; PDBX_SEQUENCE_ANNOTATION holds internal details about molecular sequences described in the context of PDB chains. ; _category.id pdbx_sequence_annotation _category.mandatory_code no # _category_key.name "_pdbx_sequence_annotation.pdb_chain_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.case ; _pdbx_sequence_annotation.pdb_chain_id A _pdbx_sequence_annotation.ncbi_taxid 188000 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_sequence_annotation # save_ # save__pdbx_sequence_annotation.pdb_chain_id _item_description.description "PDB chain ID." # _item.name "_pdbx_sequence_annotation.pdb_chain_id" _item.category_id pdbx_sequence_annotation _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_sequence_annotation.pdb_chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sequence_annotation.pdb_chain_id" # save_ # save__pdbx_sequence_annotation.ncbi_taxid _item_description.description "NCBI TaxID" # _item.name "_pdbx_sequence_annotation.ncbi_taxid" _item.category_id pdbx_sequence_annotation _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_sequence_annotation.ncbi_taxid" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sequence_annotation.ncbi_taxid" # save_ # save_pdbx_post_process_details _category.description ; Data items in the PDBX_POST_PROCESS_DETAILS identify problems or errors encountered in the post-processing of this entry. ; _category.id pdbx_post_process_details _category.mandatory_code no # _category_key.name "_pdbx_post_process_details.entry_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.case ; _pdbx_post_process_details.entry_id RCSB001 _pdbx_post_process_details.text ; The missing SEQRES record for chain B was added ; ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_post_process_details # save_ # save__pdbx_post_process_details.entry_id _item_description.description "The value of _pdbx_post_process_details.entry_id identifies the data block." # _item.name "_pdbx_post_process_details.entry_id" _item.category_id pdbx_post_process_details _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_post_process_details.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_post_process_details.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_details.entry_id" # save_ # save__pdbx_post_process_details.text _item_description.description ; The text description of changes required to standardize this entry. This should include any errors detected or changes in nomenclature. ; # _item.name "_pdbx_post_process_details.text" _item.category_id pdbx_post_process_details _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_rcsb_post_process_details.text" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_details.text" # save_ # save__pdbx_post_process_details.seq_details _item_description.description ; Details concerning the standardization of the chemical sequence data in this entry. ; # _item.name "_pdbx_post_process_details.seq_details" _item.category_id pdbx_post_process_details _item.mandatory_code no # _item_type.code text # _item_aliases.alias_name "_rcsb_post_process_details.seq_details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_details.seq_details" # save_ # save_pdbx_post_process_status _category.description ; Data items in the PDBX_POST_PROCESS_DETAILS record the status of post-processed entries. ; _category.id pdbx_post_process_status _category.mandatory_code no # loop_ _category_key.name "_pdbx_post_process_status.entry_id" "_pdbx_post_process_status.cycle_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.case ; _pdbx_post_process_status.entry_id RCSB001 _pdbx_post_process_status.cycle_id 1 _pdbx_post_process_status.date_begin '1998-10-22' _pdbx_post_process_status.date_end '1998-10-22' _pdbx_post_process_status.details ; Fix ligand nomenclature ; ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_post_process_status # save_ # save__pdbx_post_process_status.entry_id _item_description.description "The value of _pdbx_post_process_status.entry_id identifies the data block." # _item.name "_pdbx_post_process_status.entry_id" _item.category_id pdbx_post_process_status _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_post_process_status.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_post_process_status.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_status.entry_id" # save_ # save__pdbx_post_process_status.cycle_id _item_description.description "Identifier for the current cycle of post-processing." # _item.name "_pdbx_post_process_status.cycle_id" _item.category_id pdbx_post_process_status _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value 1 2 3 4 5 6 7 8 9 # _item_examples.case "1 for the initial cycle" # _item_aliases.alias_name "_rcsb_post_process_status.cycle_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_status.cycle_id" # save_ # save__pdbx_post_process_status.date_begin _item_description.description "The starting date for the current post-processing cycle." # _item.name "_pdbx_post_process_status.date_begin" _item.category_id pdbx_post_process_status _item.mandatory_code yes # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1998-10-22:09:30 # _item_aliases.alias_name "_rcsb_post_process_status.date_begin" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_status.date_begin" # save_ # save__pdbx_post_process_status.date_end _item_description.description "The completion date for the current post-processing cycle." # _item.name "_pdbx_post_process_status.date_end" _item.category_id pdbx_post_process_status _item.mandatory_code yes # _item_type.code yyyy-mm-dd:hh:mm # _item_examples.case 1998-10-22:10:00 # _item_aliases.alias_name "_rcsb_post_process_status.date_end" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_status.date_end" # save_ # save__pdbx_post_process_status.details _item_description.description "A description of the current post-processing cycle." # _item.name "_pdbx_post_process_status.details" _item.category_id pdbx_post_process_status _item.mandatory_code yes # _item_type.code text # _item_examples.case "Fixing ligand nomenclature." # _item_aliases.alias_name "_rcsb_post_process_status.details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_status.details" # save_ # save__pdbx_post_process_status.annotator _item_description.description "The name of the annotator." # _item.name "_pdbx_post_process_status.annotator" _item.category_id pdbx_post_process_status _item.mandatory_code yes # _item_type.code line # _item_examples.case "Anke Gelbin" # _item_aliases.alias_name "_rcsb_post_process_status.annotator" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_post_process_status.annotator" # save_ # save_pdbx_struct_link _category.description ; Data items in the PDBX_STRUCT_LINK category record details about covalent linkages in the structure. ; _category.id pdbx_struct_link _category.mandatory_code no # _category_key.name "_pdbx_struct_link.id" # loop_ _category_group.id inclusive_group struct_group # _pdbx_category_description.id pdbx_struct_link _pdbx_category_description.description "Nonstandard residue linkage. The LINK records specify connectivity between residues that is not implied by the primary structure. Connectivity is expressed in terms of the atom names. This record supplements information given in CONECT records." # _category_examples.case ; # loop_ _pdbx_struct_link.id _pdbx_struct_link.type _pdbx_struct_link.ptnr1_label_alt_id _pdbx_struct_link.ptnr1_label_asym_id _pdbx_struct_link.ptnr1_label_atom_id _pdbx_struct_link.ptnr1_label_comp_id _pdbx_struct_link.ptnr1_label_seq_id _pdbx_struct_link.ptnr1_label_ins_code _pdbx_struct_link.ptnr1_symmetry _pdbx_struct_link.ptnr2_label_alt_id _pdbx_struct_link.ptnr2_label_asym_id _pdbx_struct_link.ptnr2_label_atom_id _pdbx_struct_link.ptnr2_label_comp_id _pdbx_struct_link.ptnr2_label_seq_id _pdbx_struct_link.ptnr2_label_ins_code _pdbx_struct_link.ptnr2_symmetry _pdbx_struct_link.details _pdbx_struct_link.pdbx_dist_value 1 metalc ? A CO B12 201 ? 1_555 ? A NE2 HIS 16 ? 1_555 ? 2.217 2 metalc ? C CO B12 201 ? 1_555 ? C NE2 HIS 16 ? 1_555 ? 2.222 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_struct_link # save_ # save__pdbx_struct_link.id _item_description.description ; The value of _pdbx_struct_link.id must uniquely identify a record in the PDBX_STRUCT_LINK list. ; # _item.name "_pdbx_struct_link.id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_struct_link.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.id" # save_ # save__pdbx_struct_link.type _item_description.description " The chemical or structural type of the interaction." # _item.name "_pdbx_struct_link.type" _item.category_id pdbx_struct_link _item.mandatory_code no # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail covale "covalent bond" disulf "disulfide bridge" hydrog "hydrogen bond" metalc "metal coordination" mismat "mismatched base pairs" saltbr "ionic interaction" modres "covalent residue modification" covale_base "covalent modification of a nucleotide base" covale_sugar "covalent modification of a nucleotide sugar" covale_phosphate "covalent modification of a nucleotide phosphate" # save_ # save__pdbx_struct_link.ptnr1_label_alt_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. ; # _item.name "_pdbx_struct_link.ptnr1_label_alt_id" _item.category_id pdbx_struct_link _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_alt_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_alt_id" # save_ # save__pdbx_struct_link.ptnr1_label_asym_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_link.ptnr1_label_asym_id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_asym_id" # save_ # save__pdbx_struct_link.ptnr1_label_atom_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_struct_link.ptnr1_label_atom_id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code atcode # _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_atom_id" # save_ # save__pdbx_struct_link.ptnr1_label_comp_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_link.ptnr1_label_comp_id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code ucode # _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_comp_id" # save_ # save__pdbx_struct_link.ptnr1_label_seq_id _item_description.description ; A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_link.ptnr1_label_seq_id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_seq_id" # save_ # save__pdbx_struct_link.ptnr1_label_ins_code _item_description.description ; A component of the identifier for partner 1 of the structure connection. ; # _item.name "_pdbx_struct_link.ptnr1_label_ins_code" _item.category_id pdbx_struct_link _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_rcsb_struct_link.ptnr1_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_label_ins_code" # save_ # save__pdbx_struct_link.ptnr1_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom set specified by _pdbx_struct_link.ptnr1_label* to generate the first partner in the structure connection. ; # _item.name "_pdbx_struct_link.ptnr1_symmetry" _item.category_id pdbx_struct_link _item.mandatory_code no # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _item_aliases.alias_name "_rcsb_struct_link.ptnr1_symmetry" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr1_symmetry" # save_ # save__pdbx_struct_link.ptnr2_label_alt_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ; # _item.name "_pdbx_struct_link.ptnr2_label_alt_id" _item.category_id pdbx_struct_link _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_alt_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_alt_id" # save_ # save__pdbx_struct_link.ptnr2_label_asym_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_link.ptnr2_label_asym_id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_asym_id" # save_ # save__pdbx_struct_link.ptnr2_label_atom_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_struct_link.ptnr2_label_atom_id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code atcode # _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_atom_id" # save_ # save__pdbx_struct_link.ptnr2_label_comp_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_link.ptnr2_label_comp_id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code ucode # _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_comp_id" # save_ # save__pdbx_struct_link.ptnr2_label_seq_id _item_description.description ; A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_struct_link.ptnr2_label_seq_id" _item.category_id pdbx_struct_link _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_seq_id" # save_ # save__pdbx_struct_link.ptnr2_label_ins_code _item_description.description ; A component of the identifier for partner 2 of the structure connection. ; # _item.name "_pdbx_struct_link.ptnr2_label_ins_code" _item.category_id pdbx_struct_link _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_rcsb_struct_link.ptnr2_label_ins_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_label_ins_code" # save_ # save__pdbx_struct_link.ptnr2_symmetry _item_description.description ; Describes the symmetry operation that should be applied to the atom set specified by _pdbx_struct_link.ptnr2_label* to generate the second partner in the structure connection. ; # _item.name "_pdbx_struct_link.ptnr2_symmetry" _item.category_id pdbx_struct_link _item.mandatory_code no # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _item_aliases.alias_name "_rcsb_struct_link.ptnr2_symmetry" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.ptnr2_symmetry" # save_ # save__pdbx_struct_link.details _item_description.description ; Text description of the linkage. ; # _item.name "_pdbx_struct_link.details" _item.category_id pdbx_struct_link _item.mandatory_code no # _item_type.code line # _item_aliases.alias_name "_rcsb_struct_link.details" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.details" # save_ # save__pdbx_struct_link.pdbx_dist_value _item_description.description "The linkage distance in angstroms." # _item.name "_pdbx_struct_link.pdbx_dist_value" _item.category_id pdbx_struct_link _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_struct_link.pdbx_dist_value" # save_ # save__refine.pdbx_overall_ESU_B _item_description.description ; Overall estimated standard uncertainties of thermal parameters based on Maximum likelihood residual. Overall ESU gives an idea about uncertainties of B-values of averagely defined atoms (atoms with B-values equal to average B-value) N_a (sigma_B)^2 = 8 ---------------------------------------------- sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^4} SUM_AS = (sigma_A)^2/Sigma^2) N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2) E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = is form factor of atoms delta_x = expected error m = is figure of merit of phases of reflection included in summation delta_x expected error s = reciprocal space vector epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Reference for sigma_A estimation: "Refinement of Macromolecular Structures by the Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255 Reference for ESU_ML estimation: "Simplified error estimation a la Cruickshank in macromolecular crystallography", Murshudov G.N. & Dodson E.J. in the "CCP4 Newsletter on protein crystallography" Number 33 ed. M.Winn ; # _item.name "_refine.pdbx_overall_ESU_B" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_related.related_name "_refine.overall_SU_B" _item_related.function_code replacedby # _item_aliases.alias_name "_refine.ebi_overall_ESU_B" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refine.pdbx_overall_ESU_B" # save_ # save__refine.pdbx_overall_ESU_ML _item_description.description ; Overall estimated standard uncertainties of positional parameters based on Maximum likelihood residual. Overall ESU gives an idea about uncertainties in the position of averagely defined atoms (atoms with B-values equal to average B-value) 3 N_a (sigma_X)^2 = ----------------------------------------------------- 8 pi^2 sum~i~ {(1/Sigma - (E_o)^2 (1-m^2)(SUM_AS)s^2} SUM_AS = (sigma_A)^2/Sigma^2) N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon (1-{sigma_A)^2) E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = is formfactor of atoms delta_x = expected error m = is figure of merit of phases of reflection included in summation delta_x expected error s = reciprocal space vector epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Reference for sigma_A estimation: "Refinement of Macromolecular Structures by the Maximum-Likelihood Method:" G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997) Acta Crystallogr. D53, 240-255 Reference for ESU_ML estimation: Simplified error estimation a la Cruickshank in macromolecular crystallograpy Murshudov G.N. & Dodson E.J. in the "CCP4 Newsletter on protein crystallography" Number 33 ed. M.Winn ; # _item.name "_refine.pdbx_overall_ESU_ML" _item.category_id refine _item.mandatory_code no # _item_type.code float # _item_related.related_name "_refine.overall_SU_ML" _item_related.function_code replacedby # _item_aliases.alias_name "_refine.ebi_overall_ESU_ML" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_refine.pdbx_overall_ESU_ML" # save_ # save_pdbx_missing_residue_list _category.description "Provides a place-holder for PDB REMARK 465 data." _category.id pdbx_missing_residue_list _category.mandatory_code no # loop_ _category_key.name "_pdbx_missing_residue_list.pdb_chain_id" "_pdbx_missing_residue_list.pdb_residue_name" "_pdbx_missing_residue_list.pdb_residue_number" # loop_ _category_group.id inclusive_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_missing_residue_list # save_ # save__pdbx_missing_residue_list.pdb_model_id _item_description.description "PDB model ID." # _item.name "_pdbx_missing_residue_list.pdb_model_id" _item.category_id pdbx_missing_residue_list _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_model_id" # save_ # save__pdbx_missing_residue_list.pdb_chain_id _item_description.description "PDB chain ID." # _item.name "_pdbx_missing_residue_list.pdb_chain_id" _item.category_id pdbx_missing_residue_list _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_chain_id" # save_ # save__pdbx_missing_residue_list.pdb_residue_name _item_description.description "PDB chain ID." # _item.name "_pdbx_missing_residue_list.pdb_residue_name" _item.category_id pdbx_missing_residue_list _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_residue_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_residue_name" # save_ # save__pdbx_missing_residue_list.pdb_residue_number _item_description.description "PDB chain ID." # _item.name "_pdbx_missing_residue_list.pdb_residue_number" _item.category_id pdbx_missing_residue_list _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_residue_number" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_residue_number" # save_ # save__pdbx_missing_residue_list.pdb_insertion_code _item_description.description "PDB chain ID." # _item.name "_pdbx_missing_residue_list.pdb_insertion_code" _item.category_id pdbx_missing_residue_list _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_rcsb_missing_residue_list.pdb_insertion_code" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_residue_list.pdb_insertion_code" # save_ # save__pdbx_missing_residue_list.label_seq_id _item_description.description "An index in the sequence specified in category ENTITY_POLY_SEQ." # _item.name "_pdbx_missing_residue_list.label_seq_id" _item.category_id pdbx_missing_residue_list _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_rcsb_missing_residue_list.label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_residue_list.label_seq_id" # save_ # save_pdbx_data_processing_cell _category.description "Crystallographic cell specifications used in data processing." _category.id pdbx_data_processing_cell _category.mandatory_code no # _category_key.name "_pdbx_data_processing_cell.entry_id" # loop_ _category_group.id inclusive_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_data_processing_cell # save_ # save__pdbx_data_processing_cell.entry_id _item_description.description "The value of _pdbx_data_processing_cell.entry_id identifies the data block." # _item.name "_pdbx_data_processing_cell.entry_id" _item.category_id pdbx_data_processing_cell _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_data_processing_cell.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_data_processing_cell.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.entry_id" # save_ # save__pdbx_data_processing_cell.a _item_description.description "Unit cell length A" # _item.name "_pdbx_data_processing_cell.a" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_sub_category.id cell_length # _item_units.code angstroms # _item_examples.case 58.39 # _item_aliases.alias_name "_rcsb_data_processing_cell.a" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.a" # save_ # save__pdbx_data_processing_cell.a_tolerance _item_description.description "Tolerance in unit cell length A" # _item.name "_pdbx_data_processing_cell.a_tolerance" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # _item_examples.case 0.04 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_units.code angstroms # _item_aliases.alias_name "_rcsb_data_processing_cell.a_tolerance" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.a_tolerance" # save_ # save__pdbx_data_processing_cell.b _item_description.description "Unit cell length B" # _item.name "_pdbx_data_processing_cell.b" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_sub_category.id cell_length # _item_units.code angstroms # _item_examples.case 58.39 # _item_aliases.alias_name "_rcsb_data_processing_cell.b" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.b" # save_ # save__pdbx_data_processing_cell.b_tolerance _item_description.description "Tolerance in unit cell length B" # _item.name "_pdbx_data_processing_cell.b_tolerance" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_units.code angstroms # _item_examples.case 0.04 # _item_aliases.alias_name "_rcsb_data_processing_cell.b_tolerance" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.b_tolerance" # save_ # save__pdbx_data_processing_cell.c _item_description.description "Unit cell length C" # _item.name "_pdbx_data_processing_cell.c" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_sub_category.id cell_length # _item_units.code angstroms # _item_examples.case 58.39 # _item_aliases.alias_name "_rcsb_data_processing_cell.c" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.c" # save_ # save__pdbx_data_processing_cell.c_tolerance _item_description.description "Tolerance in unit cell length C" # _item.name "_pdbx_data_processing_cell.c_tolerance" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_units.code angstroms # _item_examples.case 0.04 # _item_aliases.alias_name "_rcsb_data_processing_cell.c_tolerance" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.c_tolerance" # save_ # save__pdbx_data_processing_cell.alpha _item_description.description "Unit cell angle alpha." # _item.name "_pdbx_data_processing_cell.alpha" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 90.0 # _item_aliases.alias_name "_rcsb_data_processing_cell.alpha" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.alpha" # save_ # save__pdbx_data_processing_cell.alpha_tolerance _item_description.description "Tolerance in unit cell angle alpha." # _item.name "_pdbx_data_processing_cell.alpha_tolerance" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.04 # _item_aliases.alias_name "_rcsb_data_processing_cell.alpha_tolerance" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.alpha_tolerance" # save_ # save__pdbx_data_processing_cell.beta _item_description.description "Unit cell angle beta." # _item.name "_pdbx_data_processing_cell.beta" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 90.0 # _item_aliases.alias_name "_rcsb_data_processing_cell.beta" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.beta" # save_ # save__pdbx_data_processing_cell.beta_tolerance _item_description.description "Tolerance in unit cell angle beta." # _item.name "_pdbx_data_processing_cell.beta_tolerance" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.04 # _item_aliases.alias_name "_rcsb_data_processing_cell.beta_tolerance" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.beta_tolerance" # save_ # save__pdbx_data_processing_cell.gamma _item_description.description "Unit cell angle gamma." # _item.name "_pdbx_data_processing_cell.gamma" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 90.0 # _item_aliases.alias_name "_rcsb_data_processing_cell.gamma" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.gamma" # save_ # save__pdbx_data_processing_cell.gamma_tolerance _item_description.description "Tolerance in unit cell angle gamma." # _item.name "_pdbx_data_processing_cell.gamma_tolerance" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_examples.case 0.04 # _item_aliases.alias_name "_rcsb_data_processing_cell.gamma_tolerance" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.gamma_tolerance" # save_ # save__pdbx_data_processing_cell.volume _item_description.description "Unit cell volume." # _item.name "_pdbx_data_processing_cell.volume" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_units.code angstroms_cubed # _item_examples.case 245543.0 # _item_aliases.alias_name "_rcsb_data_processing_cell.volume" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.volume" # save_ # save__pdbx_data_processing_cell.mosaicity _item_description.description "Unit cell mosaicity." # _item.name "_pdbx_data_processing_cell.mosaicity" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code float # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_units.code angstroms # _item_examples.case 1000.0 # _item_aliases.alias_name "_rcsb_data_processing_cell.mosaicity" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.mosaicity" # save_ # save__pdbx_data_processing_cell.resolution_range _item_description.description "Resolution range." # _item.name "_pdbx_data_processing_cell.resolution_range" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code line # _item_examples.case "20.0 - edge" # _item_aliases.alias_name "_rcsb_data_processing_cell.resolution_range" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.resolution_range" # save_ # save__pdbx_data_processing_cell.space_group _item_description.description "Space group name." # _item.name "_pdbx_data_processing_cell.space_group" _item.category_id pdbx_data_processing_cell _item.mandatory_code no # _item_type.code line # _item_examples.case "P 21 21 21" # _item_aliases.alias_name "_rcsb_data_processing_cell.space_group" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_cell.space_group" # save_ # save_pdbx_data_processing_reflns _category.description "Details of reflections used in data processing." _category.id pdbx_data_processing_reflns _category.mandatory_code no # _category_key.name "_pdbx_data_processing_reflns.entry_id" # loop_ _category_group.id inclusive_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_data_processing_reflns # save_ # save__pdbx_data_processing_reflns.entry_id _item_description.description "The value of _pdbx_data_processing_reflns.entry_id identifies the data block." # _item.name "_pdbx_data_processing_reflns.entry_id" _item.category_id pdbx_data_processing_reflns _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_data_processing_reflns.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_data_processing_reflns.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_reflns.entry_id" # save_ # save__pdbx_data_processing_reflns.number_all _item_description.description "Total number of reflections used in data processing." # _item.name "_pdbx_data_processing_reflns.number_all" _item.category_id pdbx_data_processing_reflns _item.mandatory_code no # _item_type.code int # _item_examples.case 9744 # _item_aliases.alias_name "_rcsb_data_processing_reflns.number_all" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_reflns.number_all" # save_ # save__pdbx_data_processing_reflns.number_marked_reject _item_description.description "Total number of reflections marked for rejection in data processing." # _item.name "_pdbx_data_processing_reflns.number_marked_reject" _item.category_id pdbx_data_processing_reflns _item.mandatory_code no # _item_type.code int # _item_examples.case 30 # _item_aliases.alias_name "_rcsb_data_processing_reflns.number_marked_reject" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_reflns.number_marked_reject" # save_ # save__pdbx_data_processing_reflns.percent_marked_reject _item_description.description "Percent of reflections marked for rejection in data processing." # _item.name "_pdbx_data_processing_reflns.percent_marked_reject" _item.category_id pdbx_data_processing_reflns _item.mandatory_code no # _item_type.code float # _item_examples.case 0.02 # _item_aliases.alias_name "_rcsb_data_processing_reflns.percent_marked_reject" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_reflns.percent_marked_reject" # save_ # save__pdbx_data_processing_reflns.percent_rejected _item_description.description "Percent of reflections rejected in data processing." # _item.name "_pdbx_data_processing_reflns.percent_rejected" _item.category_id pdbx_data_processing_reflns _item.mandatory_code no # _item_type.code float # _item_examples.case 0.01 # _item_aliases.alias_name "_rcsb_data_processing_reflns.percent_rejected" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_reflns.percent_rejected" # save_ # save__pdbx_data_processing_reflns.R_factor_all_linear _item_description.description "Total linear R factor in data processing." # _item.name "_pdbx_data_processing_reflns.R_factor_all_linear" _item.category_id pdbx_data_processing_reflns _item.mandatory_code no # _item_type.code float # _item_examples.case 0.021 # _item_aliases.alias_name "_rcsb_data_processing_reflns.R_factor_all_linear" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_reflns.R_factor_all_linear" # save_ # save_pdbx_data_processing_detector _category.description "Details of the detector used at data collection site." _category.id pdbx_data_processing_detector _category.mandatory_code no # _category_key.name "_pdbx_data_processing_detector.entry_id" # loop_ _category_group.id inclusive_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_data_processing_detector # save_ # save__pdbx_data_processing_detector.entry_id _item_description.description "The value of _pdbx_data_processing_detector.entry_id identifies the data block." # _item.name "_pdbx_data_processing_detector.entry_id" _item.category_id pdbx_data_processing_detector _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_data_processing_detector.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_data_processing_detector.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.entry_id" # save_ # save__pdbx_data_processing_detector.name _item_description.description "The name and type of detector." # _item.name "_pdbx_data_processing_detector.name" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code line # _item_examples.case "CCD Nonius binned" # _item_aliases.alias_name "_rcsb_data_processing_detector.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.name" # save_ # save__pdbx_data_processing_detector.wavelength _item_description.description "The wavelength of data collection." # _item.name "_pdbx_data_processing_detector.wavelength" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case 0.71074 # _item_aliases.alias_name "_rcsb_data_processing_detector.wavelength" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.wavelength" # save_ # save__pdbx_data_processing_detector.polarization _item_description.description "The polarization measured in data collection." # _item.name "_pdbx_data_processing_detector.polarization" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case -0.03 # _item_aliases.alias_name "_rcsb_data_processing_detector.polarization" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.polarization" # save_ # save__pdbx_data_processing_detector.beam_position_x _item_description.description "The sample position in the beam in the X direction." # _item.name "_pdbx_data_processing_detector.beam_position_x" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case 28.026 # _item_aliases.alias_name "_rcsb_data_processing_detector.beam_position_x" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.beam_position_x" # save_ # save__pdbx_data_processing_detector.beam_position_y _item_description.description "The sample position in the beam in the Y direction." # _item.name "_pdbx_data_processing_detector.beam_position_y" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case 31.832 # _item_aliases.alias_name "_rcsb_data_processing_detector.beam_position_y" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.beam_position_y" # save_ # save__pdbx_data_processing_detector.cassette_rot_x _item_description.description "The cassette rotation about the X axis." # _item.name "_pdbx_data_processing_detector.cassette_rot_x" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case -0.192 # _item_aliases.alias_name "_rcsb_data_processing_detector.cassette_rot_x" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.cassette_rot_x" # save_ # save__pdbx_data_processing_detector.cassette_rot_y _item_description.description "The cassette rotation about the Y axis." # _item.name "_pdbx_data_processing_detector.cassette_rot_y" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case -0.238 # _item_aliases.alias_name "_rcsb_data_processing_detector.cassette_rot_y" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.cassette_rot_y" # save_ # save__pdbx_data_processing_detector.cassette_rot_z _item_description.description "The cassette rotation about the Z axis." # _item.name "_pdbx_data_processing_detector.cassette_rot_z" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case -0.053 # _item_aliases.alias_name "_rcsb_data_processing_detector.cassette_rot_z" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.cassette_rot_z" # save_ # save__pdbx_data_processing_detector.scale_y _item_description.description "The value applied to the Y direction." # _item.name "_pdbx_data_processing_detector.scale_y" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case 1.0 # _item_aliases.alias_name "_rcsb_data_processing_detector.scale_y" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.scale_y" # save_ # save__pdbx_data_processing_detector.skew _item_description.description "The skew value." # _item.name "_pdbx_data_processing_detector.skew" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case 0.0 # _item_aliases.alias_name "_rcsb_data_processing_detector.skew" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.skew" # save_ # save__pdbx_data_processing_detector.crossfire_x _item_description.description "The detector crossfire value in the X direction." # _item.name "_pdbx_data_processing_detector.crossfire_x" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case 0.572 # _item_aliases.alias_name "_rcsb_data_processing_detector.crossfire_x" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.crossfire_x" # save_ # save__pdbx_data_processing_detector.crossfire_y _item_description.description "The detector crossfire value in the Y direction." # _item.name "_pdbx_data_processing_detector.crossfire_y" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case 0.504 # _item_aliases.alias_name "_rcsb_data_processing_detector.crossfire_y" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.crossfire_y" # save_ # save__pdbx_data_processing_detector.crossfire_xy _item_description.description "The detector coupled crossfire value for XY." # _item.name "_pdbx_data_processing_detector.crossfire_xy" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code float # _item_examples.case -0.019 # _item_aliases.alias_name "_rcsb_data_processing_detector.crossfire_xy" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.crossfire_xy" # save_ # save__pdbx_data_processing_detector.date _item_description.description "Data collection date." # _item.name "_pdbx_data_processing_detector.date" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code line # _item_examples.case "Nov 12, 1999" # _item_aliases.alias_name "_rcsb_data_processing_detector.date" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.date" # save_ # save__pdbx_data_processing_detector.experimentor _item_description.description "Name of experimentor." # _item.name "_pdbx_data_processing_detector.experimentor" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code text # _item_examples.case "Wladek Minor" # _item_aliases.alias_name "_rcsb_data_processing_detector.experimentor" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.experimentor" # save_ # save__pdbx_data_processing_detector.crystal_data_id _item_description.description "Identifier for crystal on which data was collected." # _item.name "_pdbx_data_processing_detector.crystal_data_id" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code text # _item_examples.case s04f001.kcd # _item_aliases.alias_name "_rcsb_data_processing_detector.crystal_data_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.crystal_data_id" # save_ # save__pdbx_data_processing_detector.processing_path _item_description.description "File system path to processing data files." # _item.name "_pdbx_data_processing_detector.processing_path" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code text # _item_examples.case /u8/wladek/nonius-CDW # _item_aliases.alias_name "_rcsb_data_processing_detector.processing_path" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.processing_path" # save_ # save__pdbx_data_processing_detector.processing_files _item_description.description "File system names for the data processing files." # _item.name "_pdbx_data_processing_detector.processing_files" _item.category_id pdbx_data_processing_detector _item.mandatory_code no # _item_type.code text # _item_examples.case s04f001.kcd # _item_aliases.alias_name "_rcsb_data_processing_detector.processing_files" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_data_processing_detector.processing_files" # save_ # save_pdbx_chem_comp_nonstandard _category.description ; Data items in the PDBX_CHEM_COMP_NONSTANDARD category describes common nucleotide modifications and nonstandard features. ; _category.id pdbx_chem_comp_nonstandard _category.mandatory_code no # loop_ _category_key.name "_pdbx_chem_comp_nonstandard.comp_id" "_pdbx_chem_comp_nonstandard.type" # loop_ _category_group.id inclusive_group chem_comp_group ndb_group # _ndb_category_examples.case ; loop_ _pdbx_chem_comp_nonstandard.comp_id _pdbx_chem_comp_nonstandard.type ASD 'sugar modification' ABC 'base modification' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_chem_comp_nonstandard # save_ # save__pdbx_chem_comp_nonstandard.comp_id _item_description.description ; This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_pdbx_chem_comp_nonstandard.comp_id" _item.category_id pdbx_chem_comp_nonstandard _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_chem_comp_nonstandard.comp_id" _item_linked.parent_name "_chem_comp.id" # _item_aliases.alias_name "_ndb_chem_comp_nonstandard.comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_chem_comp_nonstandard.comp_id" # save_ # save__pdbx_chem_comp_nonstandard.type _item_description.description "This data item describes modification type." # _item.name "_pdbx_chem_comp_nonstandard.type" _item.category_id pdbx_chem_comp_nonstandard _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "base modification" . "sugar modification" . "phosphate modification" . # _item_aliases.alias_name "_ndb_chem_comp_nonstandard.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_chem_comp_nonstandard.type" # save_ # save_pdbx_entity_poly_protein_class _category.description ; Data items in the PDBX_ENTITY_POLY_PROTEIN_CLASS category provides a top-level protein classification. ; _category.id pdbx_entity_poly_protein_class _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_poly_protein_class.entity_id" "_pdbx_entity_poly_protein_class.class" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; loop_ _pdbx_entity_poly_protein_class.entity_id _pdbx_entity_poly_protein_class.class 1 'enzyme' 1 'structural' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_poly_protein_class # save_ # save__pdbx_entity_poly_protein_class.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; # _item.name "_pdbx_entity_poly_protein_class.entity_id" _item.category_id pdbx_entity_poly_protein_class _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_poly_protein_class.entity_id" _item_linked.parent_name "_entity.id" # _item_aliases.alias_name "_ndb_entity_poly_protein_class.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_protein_class.entity_id" # save_ # save__pdbx_entity_poly_protein_class.class _item_description.description ; This data item provides a top-level classification of the polymer protein entity. ; # _item.name "_pdbx_entity_poly_protein_class.class" _item.category_id pdbx_entity_poly_protein_class _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail enzyme . regulatory . structural . other . # _item_aliases.alias_name "_ndb_entity_poly_protein_class.class" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_protein_class.class" # save_ # save_pdbx_entity_name_taxonomy_tree _category.description ; Data items in the PDBX_ENTITY_NAME_TAXONOMY_TREE category define the tree structure of the entity name taxonomy. ; _category.id pdbx_entity_name_taxonomy_tree _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_name_taxonomy_tree.id" "_pdbx_entity_name_taxonomy_tree.parent_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.case ; loop_ _pdbx_entity_name_taxonomy_tree.id _pdbx_entity_name_taxonomy_tree.parent_id 'Oxidoreductases' '-' 'alcohol dehydrogenase' 'Oxidoreductases' 'alcohol dehydrogenase (NADP)' 'Oxidoreductases' 'homoserine dehydrogenase' 'Oxidoreductases' 'Transferases' '-' 'nicotinamide N-methyltransferase' 'Transferases' 'glycine N-methyltransferase' 'Transferases' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_name_taxonomy_tree # save_ # save__pdbx_entity_name_taxonomy_tree.id _item_description.description ; This data item identifies a node in the entity name taxonomy. ; # _item.name "_pdbx_entity_name_taxonomy_tree.id" _item.category_id pdbx_entity_name_taxonomy_tree _item.mandatory_code yes # _item_type.code text # _item_linked.child_name "_pdbx_entity_name_taxonomy_tree.id" _item_linked.parent_name "_pdbx_entity_name_taxonomy_tree.parent_id" # _item_aliases.alias_name "_rcsb_entity_name_taxonomy_tree.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy_tree.id" # save_ # save__pdbx_entity_name_taxonomy_tree.parent_id _item_description.description ; This data item identifies the nearest parent node in the entity name taxonomy. ; # _item.name "_pdbx_entity_name_taxonomy_tree.parent_id" _item.category_id pdbx_entity_name_taxonomy_tree _item.mandatory_code yes # _item_type.code text # _item_aliases.alias_name "_rcsb_entity_name_taxonomy_tree.parent_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy_tree.parent_id" # save_ # save_pdbx_entity_name_taxonomy _category.description ; Data items in the PDBX_ENTITY_NAME_TAXONOMY category define the names and synonyms of the entity name taxonomy. ; _category.id pdbx_entity_name_taxonomy _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_name_taxonomy.id" "_pdbx_entity_name_taxonomy.name" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.case ; loop_ _pdbx_entity_name_taxonomy.id _pdbx_entity_name_taxonomy.name _pdbx_entity_name_taxonomy.name_type 'alcohol dehydrogenase' 'alcohol dehydrogenase' STANDARD 'alcohol dehydrogenase' 'adhg' SYNONYM 'alcohol dehydrogenase' 'steroid active alcohol dehydrogenase' SUBCLASS 'alcohol dehydrogenase' '$ALCOHOL DEHYDROGENASE$' DEPRECATED ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_name_taxonomy # save_ # save__pdbx_entity_name_taxonomy.id _item_description.description ; This data item holds an node identifier in the entity name taxonomy tree. ; # _item.name "_pdbx_entity_name_taxonomy.id" _item.category_id pdbx_entity_name_taxonomy _item.mandatory_code yes # _item_type.code text # _item_linked.child_name "_pdbx_entity_name_taxonomy.id" _item_linked.parent_name "_pdbx_entity_name_taxonomy_tree.id" # _item_aliases.alias_name "_rcsb_entity_name_taxonomy.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy.id" # save_ # save__pdbx_entity_name_taxonomy.name _item_description.description "This data item holds an entity name or synonym." # _item.name "_pdbx_entity_name_taxonomy.name" _item.category_id pdbx_entity_name_taxonomy _item.mandatory_code yes # _item_type.code text # _item_aliases.alias_name "_rcsb_entity_name_taxonomy.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy.name" # save_ # save__pdbx_entity_name_taxonomy.name_type _item_description.description ; This data item classifies the entity name within a taxonomic node. ; # _item.name "_pdbx_entity_name_taxonomy.name_type" _item.category_id pdbx_entity_name_taxonomy _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail STANDARD "standard/prefered name" SYNONYM "synonym term" SUBCLASS subclassification DEPRECATED "deprecated synonym" # _item_aliases.alias_name "_rcsb_entity_name_taxonomy.name_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_taxonomy.name_type" # save_ # save_pdbx_entity_name_instance _category.description ; Data items in the PDBX_ENTITY_NAME_INSTANCE category list names used to define entities with their associated database, entity, chain, and molecule identifiers. ; _category.id pdbx_entity_name_instance _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_name_instance.pdb_id" "_pdbx_entity_name_instance.name" "_pdbx_entity_name_instance.entity_id" # loop_ _category_group.id inclusive_group entity_group pdbx_group # _category_examples.case ; loop_ _pdbx_entity_name_instance.pdb_id _pdbx_entity_name_instance.rcsb_id _pdbx_entity_name_instance.name _pdbx_entity_name_instance.entity_id _pdbx_entity_name_instance.pdb_chain_id _pdbx_entity_name_instance.pdb_mol_id 1B2L RCSB000146 'ALCOHOL DEHYDROGENASE' 1 A 1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_name_instance # save_ # save__pdbx_entity_name_instance.name _item_description.description "This data item holds an entity name." # _item.name "_pdbx_entity_name_instance.name" _item.category_id pdbx_entity_name_instance _item.mandatory_code yes # _item_type.code text # _item_linked.child_name "_pdbx_entity_name_instance.name" _item_linked.parent_name "_pdbx_entity_name_taxonomy.name" # _item_aliases.alias_name "_rcsb_entity_name_instance.name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_instance.name" # save_ # save__pdbx_entity_name_instance.pdb_id _item_description.description "This data item holds a PDB ID code" # _item.name "_pdbx_entity_name_instance.pdb_id" _item.category_id pdbx_entity_name_instance _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_entity_name_instance.pdb_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_instance.pdb_id" # save_ # save__pdbx_entity_name_instance.rcsb_id _item_description.description "This data item holds a RCSB ID code." # _item.name "_pdbx_entity_name_instance.rcsb_id" _item.category_id pdbx_entity_name_instance _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_entity_name_instance.rcsb_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_instance.rcsb_id" # save_ # save__pdbx_entity_name_instance.entity_id _item_description.description ; This data item holds the entity_id of this entity within the entry. ; # _item.name "_pdbx_entity_name_instance.entity_id" _item.category_id pdbx_entity_name_instance _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_entity_name_instance.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_instance.entity_id" # save_ # save__pdbx_entity_name_instance.pdb_chain_id _item_description.description ; This data item holds the PDB chain id of this entity within the entry. ; # _item.name "_pdbx_entity_name_instance.pdb_chain_id" _item.category_id pdbx_entity_name_instance _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_entity_name_instance.pdb_chain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_instance.pdb_chain_id" # save_ # save__pdbx_entity_name_instance.pdb_mol_id _item_description.description ; This data item holds the PDB molecule id of this entity within the entry. ; # _item.name "_pdbx_entity_name_instance.pdb_mol_id" _item.category_id pdbx_entity_name_instance _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_entity_name_instance.pdb_mol_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_name_instance.pdb_mol_id" # save_ # save_pdbx_tableinfo _category.description . _category.id pdbx_tableinfo _category.mandatory_code no # _category_key.name "_pdbx_tableinfo.tablename" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.case ; loop_ _pdbx_tableinfo.tablename _pdbx_tableinfo.description _pdbx_tableinfo.type _pdbx_tableinfo.table_serial_no _pdbx_tableinfo.group_name _pdbx_tableinfo.WWW_Selection_Criteria _pdbx_tableinfo.WWW_Report_Criteria summary 'summary data' 1 1 STRUCTURE 1 1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_tableinfo # save_ # save__pdbx_tableinfo.tablename _item_description.description "SQL table name." # _item.name "_pdbx_tableinfo.tablename" _item.category_id pdbx_tableinfo _item.mandatory_code yes # _item_type.code code30 # _item_examples.case structure_summary # _item_aliases.alias_name "_rcsb_tableinfo.tablename" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_tableinfo.tablename" # save_ # save__pdbx_tableinfo.description _item_description.description "SQL table description." # _item.name "_pdbx_tableinfo.description" _item.category_id pdbx_tableinfo _item.mandatory_code yes # _item_type.code text # _item_examples.case "Table of solvent coordinates" # _item_aliases.alias_name "_rcsb_tableinfo.description" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_tableinfo.description" # save_ # save__pdbx_tableinfo.type _item_description.description "SQL table type." # _item.name "_pdbx_tableinfo.type" _item.category_id pdbx_tableinfo _item.mandatory_code yes # _item_type.code int # _item_examples.case "0=general, 1=coordinate, 2=derived, 3=schema" # _item_aliases.alias_name "_rcsb_tableinfo.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_tableinfo.type" # save_ # save__pdbx_tableinfo.table_serial_no _item_description.description "SQL table serial number." # _item.name "_pdbx_tableinfo.table_serial_no" _item.category_id pdbx_tableinfo _item.mandatory_code yes # _item_type.code int # _item_examples.case 1,2,3,4,... # _item_aliases.alias_name "_rcsb_tableinfo.table_serial_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_tableinfo.table_serial_no" # save_ # save__pdbx_tableinfo.group_name _item_description.description "SQL table group name.." # _item.name "_pdbx_tableinfo.group_name" _item.category_id pdbx_tableinfo _item.mandatory_code yes # _item_type.code line # _item_examples.case "STRUCTURE FEATURES, SOURCE ORGANISM" # _item_aliases.alias_name "_rcsb_tableinfo.group_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_tableinfo.group_name" # save_ # save__pdbx_tableinfo.WWW_Selection_Criteria _item_description.description "SQL table visibility in WWW selection querires." # _item.name "_pdbx_tableinfo.WWW_Selection_Criteria" _item.category_id pdbx_tableinfo _item.mandatory_code yes # _item_type.code int # _item_examples.case "0=no, 1=yes" # _item_aliases.alias_name "_rcsb_tableinfo.WWW_Selection_Criteria" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_tableinfo.WWW_Selection_Criteria" # save_ # save__pdbx_tableinfo.WWW_Report_Criteria _item_description.description "SQL table visibility in WWW reports queries." # _item.name "_pdbx_tableinfo.WWW_Report_Criteria" _item.category_id pdbx_tableinfo _item.mandatory_code yes # _item_type.code int # _item_examples.case "0=no, 1=yes" # _item_aliases.alias_name "_rcsb_tableinfo.WWW_Report_Criteria" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_tableinfo.WWW_Report_Criteria" # save_ # save_pdbx_columninfo _category.description . _category.id pdbx_columninfo _category.mandatory_code no # loop_ _category_key.name "_pdbx_columninfo.tablename" "_pdbx_columninfo.columnname" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.case ; loop_ _pdbx_columninfo.tablename _pdbx_columninfo.columnname _pdbx_columninfo.description _pdbx_columninfo.example _pdbx_columninfo.type _pdbx_columninfo.table_serial_no _pdbx_columninfo.column_serial_no _pdbx_columninfo.WWW_Selection_Criteria _pdbx_columninfo.WWW_Report_Criteria summary id 'id code' 'id1, id2' 1 1 1 1 1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_columninfo # save_ # save__pdbx_columninfo.columnname _item_description.description "SQL column name." # _item.name "_pdbx_columninfo.columnname" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code code30 # _item_examples.case id # _item_aliases.alias_name "_rcsb_columninfo.columnname" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.columnname" # save_ # save__pdbx_columninfo.tablename _item_description.description "SQL table name." # _item.name "_pdbx_columninfo.tablename" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code code30 # _item_examples.case structure_summary # _item_aliases.alias_name "_rcsb_columninfo.tablename" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.tablename" # save_ # save__pdbx_columninfo.description _item_description.description "SQL column description." # _item.name "_pdbx_columninfo.description" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code text # _item_examples.case "Table of solvent coordinates" # _item_aliases.alias_name "_rcsb_columninfo.description" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.description" # save_ # save__pdbx_columninfo.example _item_description.description "SQL column example." # _item.name "_pdbx_columninfo.example" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code text # _item_examples.case "Table of solvent coordinates" # _item_aliases.alias_name "_rcsb_columninfo.example" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.example" # save_ # save__pdbx_columninfo.type _item_description.description "SQL column type." # _item.name "_pdbx_columninfo.type" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code int # _item_examples.case ;1:integer, 2:float, 3:string-single-left, 4:string-single-right, 5:string-multi-left, 6:string-multi-right, 7:angle, 8:boolean, 9:single character, 10:author or atom name column, 11: Date ; # _item_aliases.alias_name "_rcsb_columninfo.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.type" # save_ # save__pdbx_columninfo.table_serial_no _item_description.description "SQL table serial number." # _item.name "_pdbx_columninfo.table_serial_no" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code int # _item_examples.case 1,2,3,4,... # _item_aliases.alias_name "_rcsb_columninfo.table_serial_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.table_serial_no" # save_ # save__pdbx_columninfo.column_serial_no _item_description.description "SQL column serial number." # _item.name "_pdbx_columninfo.column_serial_no" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code int # _item_examples.case 1,2,3,4,... # _item_aliases.alias_name "_rcsb_columninfo.column_serial_no" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.column_serial_no" # save_ # save__pdbx_columninfo.WWW_Selection_Criteria _item_description.description "SQL column visibility in WWW selection querires." # _item.name "_pdbx_columninfo.WWW_Selection_Criteria" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code int # _item_examples.case "0=no, 1=yes" # _item_aliases.alias_name "_rcsb_columninfo.WWW_Selection_Criteria" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.WWW_Selection_Criteria" # save_ # save__pdbx_columninfo.WWW_Report_Criteria _item_description.description "SQL column visibility in WWW reports queries." # _item.name "_pdbx_columninfo.WWW_Report_Criteria" _item.category_id pdbx_columninfo _item.mandatory_code yes # _item_type.code int # _item_examples.case "0=no, 1=yes" # _item_aliases.alias_name "_rcsb_columninfo.WWW_Report_Criteria" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_columninfo.WWW_Report_Criteria" # save_ # save_pdbx_val_angle _category.description ; The PDBX_VAL_ANGLE category lists the covalent bond angles in this entry deviating by greater than 6*sigma from standard values. This is a completely derived category. Do not edit. ; _category.id pdbx_val_angle _category.mandatory_code no # _category_key.name "_pdbx_val_angle.id" # loop_ _category_group.id inclusive_group validate_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_val_angle # save_ # save__pdbx_val_angle.id _item_description.description ; The value of _pdbx_val_angle.id must uniquely identify each item in the PDBX_VAL_ANGLE list. This is an integer serial number. ; # _item.name "_pdbx_val_angle.id" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_val_angle.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.id" # save_ # save__pdbx_val_angle.model_id _item_description.description "The model number for the given angle" # _item.name "_pdbx_val_angle.model_id" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_val_angle.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_rcsb_val_angle.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.model_id" # save_ # save__pdbx_val_angle.auth_asym_id_1 _item_description.description ; Identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_asym_id_1" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_angle.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_asym_id_1" # save_ # save__pdbx_val_angle.auth_atom_id_1 _item_description.description ; Identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_atom_id_1" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_angle.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_atom_id_1" # save_ # save__pdbx_val_angle.auth_comp_id_1 _item_description.description ; Identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_comp_id_1" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_comp_id_1" # save_ # save__pdbx_val_angle.auth_seq_id_1 _item_description.description ; Identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_seq_id_1" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_seq_id_1" # save_ # save__pdbx_val_angle.auth_atom_id_2 _item_description.description ; Identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_atom_id_2" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_angle.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_atom_id_2" # save_ # save__pdbx_val_angle.auth_asym_id_2 _item_description.description ; Identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_asym_id_2" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_angle.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_asym_id_2" # save_ # save__pdbx_val_angle.auth_comp_id_2 _item_description.description ; Identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_comp_id_2" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_comp_id_2" # save_ # save__pdbx_val_angle.auth_seq_id_2 _item_description.description ; Identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_seq_id_2" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_seq_id_2" # save_ # save__pdbx_val_angle.auth_atom_id_3 _item_description.description ; Identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_atom_id_3" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_angle.auth_atom_id_3" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_atom_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_atom_id_3" # save_ # save__pdbx_val_angle.auth_asym_id_3 _item_description.description ; Identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_asym_id_3" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_angle.auth_asym_id_3" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_asym_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_asym_id_3" # save_ # save__pdbx_val_angle.auth_comp_id_3 _item_description.description ; Identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_comp_id_3" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.auth_comp_id_3" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_comp_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_comp_id_3" # save_ # save__pdbx_val_angle.auth_seq_id_3 _item_description.description ; Identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.auth_seq_id_3" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.auth_seq_id_3" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_angle.auth_seq_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_seq_id_3" # save_ # save__pdbx_val_angle.auth_PDB_insert_id_1 _item_description.description ; Optional identifier of the first of the three atom sites that define the angle. ; # _item.name "_pdbx_val_angle.auth_PDB_insert_id_1" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_linked.child_name "_pdbx_val_angle.auth_PDB_insert_id_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_angle.auth_PDB_insert_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_PDB_insert_id_1" # save_ # save__pdbx_val_angle.auth_PDB_insert_id_2 _item_description.description ; Optional identifier of the second of the three atom sites that define the angle. ; # _item.name "_pdbx_val_angle.auth_PDB_insert_id_2" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_linked.child_name "_pdbx_val_angle.auth_PDB_insert_id_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_angle.auth_PDB_insert_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_PDB_insert_id_2" # save_ # save__pdbx_val_angle.auth_PDB_insert_id_3 _item_description.description ; Optional identifier of the third of the three atom sites that define the angle. ; # _item.name "_pdbx_val_angle.auth_PDB_insert_id_3" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_linked.child_name "_pdbx_val_angle.auth_PDB_insert_id_3" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_angle.auth_PDB_insert_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.auth_PDB_insert_id_3" # save_ # save__pdbx_val_angle.label_alt_id_1 _item_description.description ; A component of the identifier for partner 1 of the angle connection. ; # _item.name "_pdbx_val_angle.label_alt_id_1" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_angle.label_alt_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_alt_id_1" # save_ # save__pdbx_val_angle.label_asym_id_1 _item_description.description ; A component of the identifier for partner 1 of the angle connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_asym_id_1" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.label_asym_id_1" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_angle.label_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_asym_id_1" # save_ # save__pdbx_val_angle.label_atom_id_1 _item_description.description ; A component of the identifier for partner 1 of the angle connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_angle.label_atom_id_1" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_angle.label_atom_id_1" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_angle.label_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_atom_id_1" # save_ # save__pdbx_val_angle.label_comp_id_1 _item_description.description ; A component of the identifier for partner 1 of the angle connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_comp_id_1" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_angle.label_comp_id_1" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_angle.label_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_comp_id_1" # save_ # save__pdbx_val_angle.label_seq_id_1 _item_description.description ; A component of the identifier for partner 1 of the angle connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_seq_id_1" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_angle.label_seq_id_1" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_angle.label_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_seq_id_1" # save_ # save__pdbx_val_angle.label_alt_id_2 _item_description.description ; A component of the identifier for partner 2 of the angle connection. ; # _item.name "_pdbx_val_angle.label_alt_id_2" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_angle.label_alt_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_alt_id_2" # save_ # save__pdbx_val_angle.label_asym_id_2 _item_description.description ; A component of the identifier for partner 2 of the angle connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_asym_id_2" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.label_asym_id_2" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_angle.label_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_asym_id_2" # save_ # save__pdbx_val_angle.label_atom_id_2 _item_description.description ; A component of the identifier for partner 2 of the angle connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_angle.label_atom_id_2" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_angle.label_atom_id_2" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_angle.label_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_atom_id_2" # save_ # save__pdbx_val_angle.label_comp_id_2 _item_description.description ; A component of the identifier for partner 2 of the angle connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_comp_id_2" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_angle.label_comp_id_2" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_angle.label_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_comp_id_2" # save_ # save__pdbx_val_angle.label_seq_id_2 _item_description.description ; A component of the identifier for partner 2 of the angle connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_seq_id_2" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_angle.label_seq_id_2" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_angle.label_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_seq_id_2" # save_ # save__pdbx_val_angle.label_alt_id_3 _item_description.description ; A component of the identifier for partner 3 of the angle connection. ; # _item.name "_pdbx_val_angle.label_alt_id_3" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.label_alt_id_3" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_angle.label_alt_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_alt_id_3" # save_ # save__pdbx_val_angle.label_asym_id_3 _item_description.description ; A component of the identifier for partner 3 of the angle connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_asym_id_3" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_angle.label_asym_id_3" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_angle.label_asym_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_asym_id_3" # save_ # save__pdbx_val_angle.label_atom_id_3 _item_description.description ; A component of the identifier for partner 3 of the angle connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_angle.label_atom_id_3" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_angle.label_atom_id_3" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_angle.label_atom_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_atom_id_3" # save_ # save__pdbx_val_angle.label_comp_id_3 _item_description.description ; A component of the identifier for partner 3 of the angle connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_comp_id_3" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_angle.label_comp_id_3" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_angle.label_comp_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_comp_id_3" # save_ # save__pdbx_val_angle.label_seq_id_3 _item_description.description ; A component of the identifier for partner 3 of the angle connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_angle.label_seq_id_3" _item.category_id pdbx_val_angle _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_angle.label_seq_id_3" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_angle.label_seq_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.label_seq_id_3" # save_ # save__pdbx_val_angle.angle _item_description.description ; Value of the angle deviating by more than 6*RMSD from the expected dictionary value. ; # _item.name "_pdbx_val_angle.angle" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _item_aliases.alias_name "_rcsb_val_angle.angle" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.angle" # save_ # save__pdbx_val_angle.angle_deviation _item_description.description ; Value of the deviation (in degrees) from 6*RMSD for the angle bounded by the three sites from the expected dictionary value ; # _item.name "_pdbx_val_angle.angle_deviation" _item.category_id pdbx_val_angle _item.mandatory_code yes # _item_type.code float # _item_units.code degrees # _item_aliases.alias_name "_rcsb_val_angle.angle_deviation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_angle.angle_deviation" # save_ # save_pdbx_val_bond _category.description ; The PDBX_VAL_BOND category lists the covalent bond angles in this entry deviating by greater than 6*sigma from standard values. This is a completely derived category. Do not edit. ; _category.id pdbx_val_bond _category.mandatory_code no # _category_key.name "_pdbx_val_bond.id" # loop_ _category_group.id inclusive_group validate_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_val_bond # save_ # save__pdbx_val_bond.id _item_description.description ; The value of _pdbx_val_bond.id must uniquely identify each item in the PDBX_VAL_BOND list. This is an integer serial number. ; # _item.name "_pdbx_val_bond.id" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_val_bond.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.id" # save_ # save__pdbx_val_bond.model_id _item_description.description "The model number for the given bond" # _item.name "_pdbx_val_bond.model_id" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_val_bond.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_rcsb_val_bond.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.model_id" # save_ # save__pdbx_val_bond.auth_asym_id_1 _item_description.description ; identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.auth_asym_id_1" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_bond.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_bond.auth_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_asym_id_1" # save_ # save__pdbx_val_bond.auth_atom_id_1 _item_description.description ; identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.auth_atom_id_1" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_bond.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_bond.auth_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_atom_id_1" # save_ # save__pdbx_val_bond.auth_comp_id_1 _item_description.description ; identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.auth_comp_id_1" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_bond.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_bond.auth_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_comp_id_1" # save_ # save__pdbx_val_bond.auth_seq_id_1 _item_description.description ; identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.auth_seq_id_1" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_bond.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_bond.auth_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_seq_id_1" # save_ # save__pdbx_val_bond.auth_atom_id_2 _item_description.description ; identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.auth_atom_id_2" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_bond.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_bond.auth_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_atom_id_2" # save_ # save__pdbx_val_bond.auth_asym_id_2 _item_description.description ; identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.auth_asym_id_2" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_bond.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_bond.auth_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_asym_id_2" # save_ # save__pdbx_val_bond.auth_comp_id_2 _item_description.description ; identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.auth_comp_id_2" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_bond.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_bond.auth_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_comp_id_2" # save_ # save__pdbx_val_bond.auth_seq_id_2 _item_description.description ; identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.auth_seq_id_2" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_bond.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_bond.auth_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_seq_id_2" # save_ # save__pdbx_val_bond.auth_PDB_insert_id_1 _item_description.description ; Optional identifier of the first of the two atom sites that define the covalent bond. ; # _item.name "_pdbx_val_bond.auth_PDB_insert_id_1" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_linked.child_name "_pdbx_val_bond.auth_PDB_insert_id_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_bond.auth_PDB_insert_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_PDB_insert_id_1" # save_ # save__pdbx_val_bond.auth_PDB_insert_id_2 _item_description.description ; Optional identifier of the second of the two atom sites that define the covalent bond. ; # _item.name "_pdbx_val_bond.auth_PDB_insert_id_2" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_linked.child_name "_pdbx_val_bond.auth_PDB_insert_id_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_bond.auth_PDB_insert_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.auth_PDB_insert_id_2" # save_ # save__pdbx_val_bond.label_alt_id_1 _item_description.description ; A component of the identifier for partner 1 of the bond connection. ; # _item.name "_pdbx_val_bond.label_alt_id_1" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_bond.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_bond.label_alt_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_alt_id_1" # save_ # save__pdbx_val_bond.label_asym_id_1 _item_description.description ; A component of the identifier for partner 1 of the bond connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.label_asym_id_1" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_bond.label_asym_id_1" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_bond.label_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_asym_id_1" # save_ # save__pdbx_val_bond.label_atom_id_1 _item_description.description ; A component of the identifier for partner 1 of the bond connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_bond.label_atom_id_1" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_bond.label_atom_id_1" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_bond.label_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_atom_id_1" # save_ # save__pdbx_val_bond.label_comp_id_1 _item_description.description ; A component of the identifier for partner 1 of the bond connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.label_comp_id_1" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_bond.label_comp_id_1" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_bond.label_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_comp_id_1" # save_ # save__pdbx_val_bond.label_seq_id_1 _item_description.description ; A component of the identifier for partner 1 of the bond connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.label_seq_id_1" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_bond.label_seq_id_1" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_bond.label_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_seq_id_1" # save_ # save__pdbx_val_bond.label_alt_id_2 _item_description.description ; A component of the identifier for partner 2 of the bond connection. ; # _item.name "_pdbx_val_bond.label_alt_id_2" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_bond.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_bond.label_alt_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_alt_id_2" # save_ # save__pdbx_val_bond.label_asym_id_2 _item_description.description ; A component of the identifier for partner 2 of the bond connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.label_asym_id_2" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_bond.label_asym_id_2" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_bond.label_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_asym_id_2" # save_ # save__pdbx_val_bond.label_atom_id_2 _item_description.description ; A component of the identifier for partner 2 of the bond connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_bond.label_atom_id_2" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_bond.label_atom_id_2" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_bond.label_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_atom_id_2" # save_ # save__pdbx_val_bond.label_comp_id_2 _item_description.description ; A component of the identifier for partner 2 of the bond connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.label_comp_id_2" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_bond.label_comp_id_2" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_bond.label_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_comp_id_2" # save_ # save__pdbx_val_bond.label_seq_id_2 _item_description.description ; A component of the identifier for partner 2 of the bond connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_bond.label_seq_id_2" _item.category_id pdbx_val_bond _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_bond.label_seq_id_2" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_bond.label_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.label_seq_id_2" # save_ # save__pdbx_val_bond.bond _item_description.description ; The value of the bond distance deviating by more than 6*RMSD from the standard dictionary value. ; # _item.name "_pdbx_val_bond.bond" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_aliases.alias_name "_rcsb_val_bond.bond" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.bond" # save_ # save__pdbx_val_bond.bond_deviation _item_description.description ; The value of the deviation from ideal for the defined covalent bond for the two atoms defined. ; # _item.name "_pdbx_val_bond.bond_deviation" _item.category_id pdbx_val_bond _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # _item_aliases.alias_name "_rcsb_val_bond.bond_deviation" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_bond.bond_deviation" # save_ # save_pdbx_val_contact _category.description ; The PDBX_VAL_CONTACT category lists non-bonded atoms within the assymetric unit of the entry that are in close contact. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstroms is used. This is a completely derived category. Do not edit. ; _category.id pdbx_val_contact _category.mandatory_code no # _category_key.name "_pdbx_val_contact.id" # loop_ _category_group.id inclusive_group validate_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_val_contact # save_ # save__pdbx_val_contact.id _item_description.description ; The value of _pdbx_val_contact.id must uniquely identify each item in the PDBX_VAL_CONTACT list. This is an integer serial number. ; # _item.name "_pdbx_val_contact.id" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_val_contact.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.id" # save_ # save__pdbx_val_contact.model_id _item_description.description "The model number for the given angle" # _item.name "_pdbx_val_contact.model_id" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_val_contact.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_rcsb_val_contact.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.model_id" # save_ # save__pdbx_val_contact.auth_asym_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_asym_id_1" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_contact.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_contact.auth_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_asym_id_1" # save_ # save__pdbx_val_contact.auth_atom_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_atom_id_1" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_contact.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_contact.auth_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_atom_id_1" # save_ # save__pdbx_val_contact.auth_comp_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_comp_id_1" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_contact.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_contact.auth_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_comp_id_1" # save_ # save__pdbx_val_contact.auth_seq_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_seq_id_1" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_contact.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_contact.auth_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_seq_id_1" # save_ # save__pdbx_val_contact.auth_atom_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_atom_id_2" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_contact.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_contact.auth_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_atom_id_2" # save_ # save__pdbx_val_contact.auth_asym_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_asym_id_2" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_contact.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_contact.auth_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_asym_id_2" # save_ # save__pdbx_val_contact.auth_comp_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_comp_id_2" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_contact.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_contact.auth_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_comp_id_2" # save_ # save__pdbx_val_contact.auth_seq_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_seq_id_2" _item.category_id pdbx_val_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_contact.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_contact.auth_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_seq_id_2" # save_ # save__pdbx_val_contact.auth_PDB_insert_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_PDB_insert_id_1" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_linked.child_name "_pdbx_val_contact.auth_PDB_insert_id_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_contact.auth_PDB_insert_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_PDB_insert_id_1" # save_ # save__pdbx_val_contact.auth_PDB_insert_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.auth_PDB_insert_id_2" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_linked.child_name "_pdbx_val_contact.auth_PDB_insert_id_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_contact.auth_PDB_insert_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.auth_PDB_insert_id_2" # save_ # save__pdbx_val_contact.label_alt_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.label_alt_id_1" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_contact.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_contact.label_alt_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_alt_id_1" # save_ # save__pdbx_val_contact.label_asym_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.label_asym_id_1" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_contact.label_asym_id_1" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_contact.label_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_asym_id_1" # save_ # save__pdbx_val_contact.label_atom_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_contact.label_atom_id_1" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_contact.label_atom_id_1" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_contact.label_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_atom_id_1" # save_ # save__pdbx_val_contact.label_comp_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.label_comp_id_1" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_contact.label_comp_id_1" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_contact.label_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_comp_id_1" # save_ # save__pdbx_val_contact.label_seq_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.label_seq_id_1" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_contact.label_seq_id_1" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_contact.label_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_seq_id_1" # save_ # save__pdbx_val_contact.label_alt_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.label_alt_id_2" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_contact.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_contact.label_alt_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_alt_id_2" # save_ # save__pdbx_val_contact.label_asym_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.label_asym_id_2" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_contact.label_asym_id_2" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_contact.label_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_asym_id_2" # save_ # save__pdbx_val_contact.label_atom_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_contact.label_atom_id_2" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_contact.label_atom_id_2" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_contact.label_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_atom_id_2" # save_ # save__pdbx_val_contact.label_comp_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.label_comp_id_2" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_contact.label_comp_id_2" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_contact.label_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_comp_id_2" # save_ # save__pdbx_val_contact.label_seq_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_contact.label_seq_id_2" _item.category_id pdbx_val_contact _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_contact.label_seq_id_2" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_contact.label_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.label_seq_id_2" # save_ # save__pdbx_val_contact.dist _item_description.description "The value of the close contact for the two atoms defined." # _item.name "_pdbx_val_contact.dist" _item.category_id pdbx_val_contact _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # _item_aliases.alias_name "_rcsb_val_contact.dist" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_contact.dist" # save_ # save_pdbx_val_sym_contact _category.description ; The PDBX_VAL_SYM_CONTACT category lists symmetry related contacts amoung non-bonded atoms. For those contacts not involving hydrogen a limit of 2.2 angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 angstroms is used. This is a completely derived category. Do not edit. ; _category.id pdbx_val_sym_contact _category.mandatory_code no # _category_key.name "_pdbx_val_sym_contact.id" # loop_ _category_group.id inclusive_group validate_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_val_sym_contact # save_ # save__pdbx_val_sym_contact.id _item_description.description ; The value of _pdbx_val_sym_contact.id must uniquely identify each item in the PDBX_VAL_SYM_CONTACT list. This is an integer serial number. ; # _item.name "_pdbx_val_sym_contact.id" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_val_sym_contact.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.id" # save_ # save__pdbx_val_sym_contact.model_id _item_description.description "The model number for the given angle" # _item.name "_pdbx_val_sym_contact.model_id" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_val_sym_contact.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_rcsb_val_sym_contact.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.model_id" # save_ # save__pdbx_val_sym_contact.auth_asym_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_asym_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_sym_contact.auth_asym_id_1" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_asym_id_1" # save_ # save__pdbx_val_sym_contact.auth_atom_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_atom_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_sym_contact.auth_atom_id_1" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_atom_id_1" # save_ # save__pdbx_val_sym_contact.auth_comp_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_comp_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_sym_contact.auth_comp_id_1" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_comp_id_1" # save_ # save__pdbx_val_sym_contact.auth_seq_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_seq_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_sym_contact.auth_seq_id_1" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_seq_id_1" # save_ # save__pdbx_val_sym_contact.auth_atom_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_atom_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_val_sym_contact.auth_atom_id_2" _item_linked.parent_name "_atom_site.auth_atom_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_atom_id_2" # save_ # save__pdbx_val_sym_contact.auth_asym_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_asym_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_sym_contact.auth_asym_id_2" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_asym_id_2" # save_ # save__pdbx_val_sym_contact.auth_comp_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_comp_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_sym_contact.auth_comp_id_2" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_comp_id_2" # save_ # save__pdbx_val_sym_contact.auth_seq_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_seq_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_sym_contact.auth_seq_id_2" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_seq_id_2" # save_ # save__pdbx_val_sym_contact.auth_PDB_insert_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_PDB_insert_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_linked.child_name "_pdbx_val_sym_contact.auth_PDB_insert_id_1" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_PDB_insert_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_PDB_insert_id_1" # save_ # save__pdbx_val_sym_contact.auth_PDB_insert_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.auth_PDB_insert_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_linked.child_name "_pdbx_val_sym_contact.auth_PDB_insert_id_2" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_sym_contact.auth_PDB_insert_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.auth_PDB_insert_id_2" # save_ # save__pdbx_val_sym_contact.label_alt_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.label_alt_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_sym_contact.label_alt_id_1" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_alt_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_alt_id_1" # save_ # save__pdbx_val_sym_contact.label_asym_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.label_asym_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_sym_contact.label_asym_id_1" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_asym_id_1" # save_ # save__pdbx_val_sym_contact.label_atom_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_sym_contact.label_atom_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_sym_contact.label_atom_id_1" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_atom_id_1" # save_ # save__pdbx_val_sym_contact.label_comp_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.label_comp_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_sym_contact.label_comp_id_1" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_comp_id_1" # save_ # save__pdbx_val_sym_contact.label_seq_id_1 _item_description.description ; A component of the identifier for partner 1 of the close contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.label_seq_id_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_sym_contact.label_seq_id_1" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_seq_id_1" # save_ # save__pdbx_val_sym_contact.label_alt_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.label_alt_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_sym_contact.label_alt_id_2" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_alt_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_alt_id_2" # save_ # save__pdbx_val_sym_contact.label_asym_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.label_asym_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_sym_contact.label_asym_id_2" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_asym_id_2" # save_ # save__pdbx_val_sym_contact.label_atom_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_pdbx_val_sym_contact.label_atom_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_pdbx_val_sym_contact.label_atom_id_2" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_atom_id_2" # save_ # save__pdbx_val_sym_contact.label_comp_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.label_comp_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_sym_contact.label_comp_id_2" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_comp_id_2" # save_ # save__pdbx_val_sym_contact.label_seq_id_2 _item_description.description ; A component of the identifier for partner 2 of the close contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_sym_contact.label_seq_id_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_sym_contact.label_seq_id_2" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_sym_contact.label_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.label_seq_id_2" # save_ # save__pdbx_val_sym_contact.site_symmetry_1 _item_description.description ; The symmetry operation applied to the first of the two atoms defining the close contact. The Symmetry equivalent position is given in the 'xyz' representation. ; # _item.name "_pdbx_val_sym_contact.site_symmetry_1" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_default.value 1_555 # _item_type.code code # _item_aliases.alias_name "_rcsb_val_sym_contact.site_symmetry_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.site_symmetry_1" # save_ # save__pdbx_val_sym_contact.site_symmetry_2 _item_description.description ; The symmetry operation applied to the second of the two atoms defining the close contact. The Symmetry equivalent position is given in the 'xyz' representation. ; # _item.name "_pdbx_val_sym_contact.site_symmetry_2" _item.category_id pdbx_val_sym_contact _item.mandatory_code no # _item_default.value 1_555 # _item_type.code code # _item_aliases.alias_name "_rcsb_val_sym_contact.site_symmetry_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.site_symmetry_2" # save_ # save__pdbx_val_sym_contact.dist _item_description.description "The value of the close contact for the two atoms defined." # _item.name "_pdbx_val_sym_contact.dist" _item.category_id pdbx_val_sym_contact _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _item_units.code angstroms # _item_aliases.alias_name "_rcsb_val_sym_contact.dist" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_sym_contact.dist" # save_ # save_pdbx_rmch_outlier _category.description ; Data items in the PDBX_RMCH_OUTLIER category list the residues with torsion angles outside the expected Ramachandran regions. This is a completely derived category. Do not edit. ; _category.id pdbx_rmch_outlier _category.mandatory_code no # _category_key.name "_pdbx_rmch_outlier.id" # loop_ _category_group.id inclusive_group validate_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_rmch_outlier # save_ # save__pdbx_rmch_outlier.id _item_description.description ; The value of _pdbx_rmch_outlier.id must uniquely identify each item in the PDBX_RMCH_OUTLIER list. This is an integer serial number. ; # _item.name "_pdbx_rmch_outlier.id" _item.category_id pdbx_rmch_outlier _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_rmch_outlier.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.id" # save_ # save__pdbx_rmch_outlier.model_id _item_description.description "The model number for the given residue" # _item.name "_pdbx_rmch_outlier.model_id" _item.category_id pdbx_rmch_outlier _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_rmch_outlier.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_rcsb_rmch_outlier.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.model_id" # save_ # save__pdbx_rmch_outlier.auth_asym_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_rmch_outlier.auth_asym_id" _item.category_id pdbx_rmch_outlier _item.mandatory_code yes # _item_linked.child_name "_pdbx_rmch_outlier.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_rmch_outlier.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.auth_asym_id" # save_ # save__pdbx_rmch_outlier.auth_comp_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_rmch_outlier.auth_comp_id" _item.category_id pdbx_rmch_outlier _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_rmch_outlier.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_rmch_outlier.auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.auth_comp_id" # save_ # save__pdbx_rmch_outlier.auth_seq_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_rmch_outlier.auth_seq_id" _item.category_id pdbx_rmch_outlier _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_rmch_outlier.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_rmch_outlier.auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.auth_seq_id" # save_ # save__pdbx_rmch_outlier.auth_PDB_insert_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_rmch_outlier.auth_PDB_insert_id" _item.category_id pdbx_rmch_outlier _item.mandatory_code no # _item_linked.child_name "_pdbx_rmch_outlier.auth_PDB_insert_id" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_rmch_outlier.auth_PDB_insert_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.auth_PDB_insert_id" # save_ # save__pdbx_rmch_outlier.label_asym_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_rmch_outlier.label_asym_id" _item.category_id pdbx_rmch_outlier _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_rmch_outlier.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_rmch_outlier.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.label_asym_id" # save_ # save__pdbx_rmch_outlier.label_comp_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_rmch_outlier.label_comp_id" _item.category_id pdbx_rmch_outlier _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_rmch_outlier.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_rmch_outlier.label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.label_comp_id" # save_ # save__pdbx_rmch_outlier.label_seq_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_rmch_outlier.label_seq_id" _item.category_id pdbx_rmch_outlier _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_rmch_outlier.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_rmch_outlier.label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.label_seq_id" # save_ # save__pdbx_rmch_outlier.phi _item_description.description ; The phi value that for the residue that lies outside normal regions of the Rammachandran plot ; # _item.name "_pdbx_rmch_outlier.phi" _item.category_id pdbx_rmch_outlier _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_type.code float # _item_units.code degrees # _item_aliases.alias_name "_rcsb_rmch_outlier.phi" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.phi" # save_ # save__pdbx_rmch_outlier.psi _item_description.description ; The Psi value that for the residue that lies outside of the normal region of the rammachandran plot ; # _item.name "_pdbx_rmch_outlier.psi" _item.category_id pdbx_rmch_outlier _item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum 180.0 180.0 180.0 -180.0 -180.0 -180.0 # _item_type.code float # _item_units.code degrees # _item_aliases.alias_name "_rcsb_rmch_outlier.psi" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rmch_outlier.psi" # save_ # save_pdbx_missing_atom_poly _category.description ; Data items in the PDBX_MISSING_ATOM_POLY category lists atoms missing in polymer residues. This is a completely derived category. Do not edit. ; _category.id pdbx_missing_atom_poly _category.mandatory_code no # _category_key.name "_pdbx_missing_atom_poly.id" # loop_ _category_group.id inclusive_group validate_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_missing_atom_poly # save_ # save__pdbx_missing_atom_poly.id _item_description.description ; The value of _pdbx_missing_atom_poly.id must uniquely identify each item in the PDBX_MISSING_ATOM_POLY list. This is an integer serial number. ; # _item.name "_pdbx_missing_atom_poly.id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_missing_atom_poly.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.id" # save_ # save__pdbx_missing_atom_poly.model_id _item_description.description "The model number for the given residue" # _item.name "_pdbx_missing_atom_poly.model_id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_missing_atom_poly.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_rcsb_missing_atom_poly.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.model_id" # save_ # save__pdbx_missing_atom_poly.auth_asym_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_poly.auth_asym_id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code yes # _item_linked.child_name "_pdbx_missing_atom_poly.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_missing_atom_poly.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.auth_asym_id" # save_ # save__pdbx_missing_atom_poly.auth_comp_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_poly.auth_comp_id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_missing_atom_poly.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_missing_atom_poly.auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.auth_comp_id" # save_ # save__pdbx_missing_atom_poly.auth_seq_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_poly.auth_seq_id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_missing_atom_poly.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_missing_atom_poly.auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.auth_seq_id" # save_ # save__pdbx_missing_atom_poly.auth_PDB_insert_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_poly.auth_PDB_insert_id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code no # _item_linked.child_name "_pdbx_missing_atom_poly.auth_PDB_insert_id" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_missing_atom_poly.auth_PDB_insert_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.auth_PDB_insert_id" # save_ # save__pdbx_missing_atom_poly.label_asym_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_poly.label_asym_id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_missing_atom_poly.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_missing_atom_poly.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.label_asym_id" # save_ # save__pdbx_missing_atom_poly.label_comp_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_poly.label_comp_id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_missing_atom_poly.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_missing_atom_poly.label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.label_comp_id" # save_ # save__pdbx_missing_atom_poly.label_seq_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_poly.label_seq_id" _item.category_id pdbx_missing_atom_poly _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_missing_atom_poly.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_missing_atom_poly.label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.label_seq_id" # save_ # save__pdbx_missing_atom_poly.atom_name _item_description.description ; Identifier of missing atom. ; # _item.name "_pdbx_missing_atom_poly.atom_name" _item.category_id pdbx_missing_atom_poly _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_missing_atom_poly.atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_poly.atom_name" # save_ # save_pdbx_missing_atom_nonpoly _category.description ; Data items in the PDBX_MISSING_ATOM_NONPOLY category list the atoms missing in nonpolymer residues. This is a completely derived category. Do not edit. ; _category.id pdbx_missing_atom_nonpoly _category.mandatory_code no # _category_key.name "_pdbx_missing_atom_nonpoly.id" # loop_ _category_group.id inclusive_group validate_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_missing_atom_nonpoly # save_ # save__pdbx_missing_atom_nonpoly.id _item_description.description ; The value of _pdbx_missing_atom_nonpoly.id must uniquely identify each item in the PDBX_MISSING_ATOM_NONPOLY list. This is an integer serial number. ; # _item.name "_pdbx_missing_atom_nonpoly.id" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.id" # save_ # save__pdbx_missing_atom_nonpoly.model_id _item_description.description "The model number for the given residue" # _item.name "_pdbx_missing_atom_nonpoly.model_id" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_missing_atom_nonpoly.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.model_id" # save_ # save__pdbx_missing_atom_nonpoly.auth_asym_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_nonpoly.auth_asym_id" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code yes # _item_linked.child_name "_pdbx_missing_atom_nonpoly.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.auth_asym_id" # save_ # save__pdbx_missing_atom_nonpoly.auth_comp_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_nonpoly.auth_comp_id" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_missing_atom_nonpoly.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.auth_comp_id" # save_ # save__pdbx_missing_atom_nonpoly.auth_seq_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_nonpoly.auth_seq_id" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_missing_atom_nonpoly.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.auth_seq_id" # save_ # save__pdbx_missing_atom_nonpoly.auth_PDB_insert_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code no # _item_linked.child_name "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.auth_PDB_insert_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.auth_PDB_insert_id" # save_ # save__pdbx_missing_atom_nonpoly.label_asym_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_nonpoly.label_asym_id" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_missing_atom_nonpoly.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.label_asym_id" # save_ # save__pdbx_missing_atom_nonpoly.label_comp_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_missing_atom_nonpoly.label_comp_id" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_missing_atom_nonpoly.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.label_comp_id" # save_ # save__pdbx_missing_atom_nonpoly.atom_name _item_description.description ; Identifier of missing atom. ; # _item.name "_pdbx_missing_atom_nonpoly.atom_name" _item.category_id pdbx_missing_atom_nonpoly _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_missing_atom_nonpoly.atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_missing_atom_nonpoly.atom_name" # save_ # save_pdbx_val_chiral _category.description ; Data items in the PDBX_VAL_CHIRAL category list the atoms with nonstandard chiralities. This is a completely derived category. Do not edit. ; _category.id pdbx_val_chiral _category.mandatory_code no # _category_key.name "_pdbx_val_chiral.id" # loop_ _category_group.id inclusive_group validate_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_val_chiral # save_ # save__pdbx_val_chiral.id _item_description.description ; The value of _pdbx_val_chiral.id must uniquely identify each item in the PDBX_VAL_CHIRAL list. This is an integer serial number. ; # _item.name "_pdbx_val_chiral.id" _item.category_id pdbx_val_chiral _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_rcsb_val_chiral.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.id" # save_ # save__pdbx_val_chiral.model_id _item_description.description "The model number for the given residue" # _item.name "_pdbx_val_chiral.model_id" _item.category_id pdbx_val_chiral _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_val_chiral.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_rcsb_val_chiral.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.model_id" # save_ # save__pdbx_val_chiral.auth_asym_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_chiral.auth_asym_id" _item.category_id pdbx_val_chiral _item.mandatory_code yes # _item_linked.child_name "_pdbx_val_chiral.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_rcsb_val_chiral.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.auth_asym_id" # save_ # save__pdbx_val_chiral.auth_comp_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_chiral.auth_comp_id" _item.category_id pdbx_val_chiral _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_chiral.auth_comp_id" _item_linked.parent_name "_atom_site.auth_comp_id" # _item_aliases.alias_name "_rcsb_val_chiral.auth_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.auth_comp_id" # save_ # save__pdbx_val_chiral.auth_seq_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_chiral.auth_seq_id" _item.category_id pdbx_val_chiral _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_val_chiral.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_rcsb_val_chiral.auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.auth_seq_id" # save_ # save__pdbx_val_chiral.auth_PDB_insert_id _item_description.description ; Identifier of the residue This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. ; # _item.name "_pdbx_val_chiral.auth_PDB_insert_id" _item.category_id pdbx_val_chiral _item.mandatory_code no # _item_linked.child_name "_pdbx_val_chiral.auth_PDB_insert_id" _item_linked.parent_name "_atom_site.pdbx_PDB_ins_code" # _item_aliases.alias_name "_rcsb_val_chiral.auth_PDB_insert_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.auth_PDB_insert_id" # save_ # save__pdbx_val_chiral.label_asym_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_chiral.label_asym_id" _item.category_id pdbx_val_chiral _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_val_chiral.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_rcsb_val_chiral.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.label_asym_id" # save_ # save__pdbx_val_chiral.label_comp_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_chiral.label_comp_id" _item.category_id pdbx_val_chiral _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_val_chiral.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_rcsb_val_chiral.label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.label_comp_id" # save_ # save__pdbx_val_chiral.label_seq_id _item_description.description ; Identifier of the residue. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_val_chiral.label_seq_id" _item.category_id pdbx_val_chiral _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_pdbx_val_chiral.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_rcsb_val_chiral.label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.label_seq_id" # save_ # save__pdbx_val_chiral.chiral_center_atom_name _item_description.description ; Identifier of chiral center atom. ; # _item.name "_pdbx_val_chiral.chiral_center_atom_name" _item.category_id pdbx_val_chiral _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_val_chiral.chiral_center_atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.chiral_center_atom_name" # save_ # save__pdbx_val_chiral.chiral_neighbor_atom_name _item_description.description ; Identifier of chiral neighbor atom. ; # _item.name "_pdbx_val_chiral.chiral_neighbor_atom_name" _item.category_id pdbx_val_chiral _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_rcsb_val_chiral.chiral_neighbor_atom_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.chiral_neighbor_atom_name" # save_ # save__pdbx_val_chiral.chiral_center_atom_alt_id _item_description.description ; Identifier of chiral center atom alt ID. ; # _item.name "_pdbx_val_chiral.chiral_center_atom_alt_id" _item.category_id pdbx_val_chiral _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_rcsb_val_chiral.chiral_center_atom_alt_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.chiral_center_atom_alt_id" # save_ # save__pdbx_val_chiral.chiral_neighbor_atom_alt_id _item_description.description ; Identifier of chiral neighbor alt ID. ; # _item.name "_pdbx_val_chiral.chiral_neighbor_atom_alt_id" _item.category_id pdbx_val_chiral _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_rcsb_val_chiral.chiral_neighbor_atom_alt_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_val_chiral.chiral_neighbor_atom_alt_id" # save_ # save_pdbx_atlas _category.description ; Gives information about the organization of the NDB Structural Atlas. ; _category.id pdbx_atlas _category.mandatory_code no # loop_ _category_key.name "_pdbx_atlas.entry_id" "_pdbx_atlas.page_id" # loop_ _category_group.id inclusive_group database_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_atlas # save_ # save__pdbx_atlas.entry_id _item_description.description "Entry ID." # _item.name "_pdbx_atlas.entry_id" _item.category_id pdbx_atlas _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_atlas.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_ndb_atlas.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_atlas.entry_id" # save_ # save__pdbx_atlas.page_id _item_description.description "A unique identifier for a NDB ATLAS index page." # _item.name "_pdbx_atlas.page_id" _item.category_id pdbx_atlas _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_atlas.page_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_atlas.page_id" # save_ # save__pdbx_atlas.page_name _item_description.description "Text of the Atlas index entry." # _item.name "_pdbx_atlas.page_name" _item.category_id pdbx_atlas _item.mandatory_code yes # _item_type.code text # _item_aliases.alias_name "_ndb_atlas.page_name" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_atlas.page_name" # save_ # save_pdbx_summary_flags _category.description ; Container category for a list of feature flags associated with each structure entry. ; _category.id pdbx_summary_flags _category.mandatory_code no # loop_ _category_key.name "_pdbx_summary_flags.entry_id" "_pdbx_summary_flags.flag_id" # loop_ _category_group.id inclusive_group database_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_summary_flags # save_ # save__pdbx_summary_flags.entry_id _item_description.description "Entry ID." # _item.name "_pdbx_summary_flags.entry_id" _item.category_id pdbx_summary_flags _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_summary_flags.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_ndb_summary_flags.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_summary_flags.entry_id" # save_ # save__pdbx_summary_flags.flag_id _item_description.description "A feature flag name." # _item.name "_pdbx_summary_flags.flag_id" _item.category_id pdbx_summary_flags _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value experimental_data_Y_N anisotropic_refinement_Y_N # _item_aliases.alias_name "_ndb_summary_flags.flag_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_summary_flags.flag_id" # save_ # save__pdbx_summary_flags.flag_value _item_description.description "A feature flag value" # _item.name "_pdbx_summary_flags.flag_value" _item.category_id pdbx_summary_flags _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value Y N # _item_aliases.alias_name "_ndb_summary_flags.flag_value" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_summary_flags.flag_value" # save_ # save_pdbx_entity_func_bind_mode _category.description ; Data items in the PDBX_ENTITY_FUNC_BIND_MODE category describe characteristics of protein oligonucleotide binding. ; _category.id pdbx_entity_func_bind_mode _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_func_bind_mode.id" "_pdbx_entity_func_bind_mode.domain_id" "_pdbx_entity_func_bind_mode.entity_id" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; _pdbx_entity_func_bind_mode.domain_id is: ? _pdbx_entity_func_bind_mode.entity_id is: 2 _pdbx_entity_func_bind_mode.id 1 _pdbx_entity_func_bind_mode.protein_binds_to RNA _pdbx_entity_func_bind_mode.type ENZYME ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_func_bind_mode # save_ # save__pdbx_entity_func_bind_mode.id _item_description.description ; The value of _pdbx_entity_func_bind_mode.id is a unique identifier for a binding mode within a domain within an entity. Note that this item need not be a number; it can be any unique identifier. ; # loop_ _item.name _item.category_id _item.mandatory_code "_pdbx_entity_func_bind_mode.id" pdbx_entity_func_bind_mode yes "_pdbx_entity_func_enzyme.bind_mode_id" pdbx_entity_func_enzyme yes "_pdbx_entity_func_regulatory.bind_mode_id" pdbx_entity_func_regulatory yes "_pdbx_entity_func_structural.bind_mode_id" pdbx_entity_func_structural yes "_pdbx_entity_func_other.bind_mode_id" pdbx_entity_func_other yes # loop_ _item_linked.child_name _item_linked.parent_name "_pdbx_entity_func_enzyme.bind_mode_id" "_pdbx_entity_func_bind_mode.id" "_pdbx_entity_func_regulatory.bind_mode_id" "_pdbx_entity_func_bind_mode.id" "_pdbx_entity_func_structural.bind_mode_id" "_pdbx_entity_func_bind_mode.id" "_pdbx_entity_func_other.bind_mode_id" "_pdbx_entity_func_bind_mode.id" # _item_type.code code # _item_aliases.alias_name "_ndb_entity_func_bind_mode.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.id" # save_ # save__pdbx_entity_func_bind_mode.domain_id _item_description.description ; This data item is a pointer to _pdbx_entity_poly_domain.id in the PDBX_ENTITY_POLY_DOMAIN category. ; # _item.name "_pdbx_entity_func_bind_mode.domain_id" _item.category_id pdbx_entity_func_bind_mode _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_entity_func_bind_mode.domain_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.domain_id" # save_ # save__pdbx_entity_func_bind_mode.entity_id _item_description.description "This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_entity_func_bind_mode.entity_id" _item.category_id pdbx_entity_func_bind_mode _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_func_bind_mode.entity_id" _item_linked.parent_name "_entity.id" # _item_aliases.alias_name "_ndb_entity_func_bind_mode.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.entity_id" # save_ # save__pdbx_entity_func_bind_mode.protein_binds_to _item_description.description ; This data item identifies the type of oligonucleotide to which the protein binds. ; # _item.name "_pdbx_entity_func_bind_mode.protein_binds_to" _item.category_id pdbx_entity_func_bind_mode _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail DNA "Protein-DNA binding" RNA "Protein-RNA binding" # _item_aliases.alias_name "_ndb_entity_func_bind_mode.protein_binds_to" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.protein_binds_to" # save_ # save__pdbx_entity_func_bind_mode.type _item_description.description ; This data item describes the functional type of the protein oligonucleotide binding interaction. ; # _item.name "_pdbx_entity_func_bind_mode.type" _item.category_id pdbx_entity_func_bind_mode _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail enzyme "Enzymatic function" regulatory "Regulatory function" structural "Structural function" other "Other function" # _item_aliases.alias_name "_ndb_entity_func_bind_mode.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_bind_mode.type" # save_ # save_pdbx_entity_func_enzyme _category.description ; Data items in the PDBX_ENTITY_FUNC_ENZYME category describe characteristics of protein oligonucleotide binding in which the binding mode is enzymatic. ; _category.id pdbx_entity_func_enzyme _category.mandatory_code no # _category_key.name "_pdbx_entity_func_enzyme.bind_mode_id" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; _pdbx_entity_func_enzyme.bind_mode_id 1 _pdbx_entity_func_enzyme.type 'RNA Polymerase' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_func_enzyme # save_ # save__pdbx_entity_func_enzyme.bind_mode_id _item_description.description ; This data item is pointer to _pdbx_entity_func_bind_mode.id in the PDBX_ENTITY_FUNC_BIND_MODE category. ; # _item.name "_pdbx_entity_func_enzyme.bind_mode_id" _item.mandatory_code yes # _item_aliases.alias_name "_ndb_entity_func_enzyme.bind_mode_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_enzyme.bind_mode_id" # save_ # save__pdbx_entity_func_enzyme.type _item_description.description "This data item describes the type of enzyme function." # _item.name "_pdbx_entity_func_enzyme.type" _item.category_id pdbx_entity_func_enzyme _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value "DNA Polymerase" "DNA Polymerase/Reverse Transcriptase" "RNA Polymerase" "DNA Nuclease/Endonuclease" "DNA Nuclease/Exonuclease" "RNA Nuclease/Endonuclease" "RNA Nuclease/Exonuclease" Glycosylase Helicase Ligase Lyase "MRNA Capping" Kinase "Methylase or Methyltransferase" Phosphatase Recombinase/Integrase Recombinase/Resolvase Recombinase/Invertase Recombinase/Transposase Recombinase/Other "DNA Repair" Synthetase Thrombin "TRNA Modifying" Topoisomerase Other # _item_aliases.alias_name "_ndb_entity_func_enzyme.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_enzyme.type" # save_ # save_pdbx_entity_func_regulatory _category.description ; Data items in the PDBX_ENTITY_FUNC_REGULATORY category describe characteristics of protein oligonucleotide binding in which the binding mode is regulatory. ; _category.id pdbx_entity_func_regulatory _category.mandatory_code no # _category_key.name "_pdbx_entity_func_regulatory.bind_mode_id" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; _pdbx_entity_func_regulatory.bind_mode_id 1 _pdbx_entity_func_regulatory.type TRANSCRIPTION FACTOR/ACTIVATOR ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_func_regulatory # save_ # save__pdbx_entity_func_regulatory.bind_mode_id _item_description.description ; This data item is pointer to _pdbx_entity_func_bind_mode.id in the PDBX_ENTITY_FUNC_BIND_MODE category. ; # _item.name "_pdbx_entity_func_regulatory.bind_mode_id" _item.mandatory_code yes # _item_aliases.alias_name "_ndb_entity_func_regulatory.bind_mode_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_regulatory.bind_mode_id" # save_ # save__pdbx_entity_func_regulatory.type _item_description.description "This data item describes the type of regulatory function." # _item.name "_pdbx_entity_func_regulatory.type" _item.category_id pdbx_entity_func_regulatory _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value "DNA Repair Activator" "DNA Repair Repressor" "Recombination Activator" "Recombination Repressor" "Replication Factor/Activator" "Replication Factor/Repressor" "Transcription Factor/Activator" "Transcription Factor/Activator and Repressor" "Transcription Factor/Coactivator" "Transcription Factor/Corepressor" "Transcription Factor/General" "Transcription Factor/Repressor" "Transcription Factor/Elongation" "Transcription Factor/Termination" "Translation Factor/Initiator" "Translation Factor/Elongation" "Translation Factor/Termination" "Spliceosomal Protein" Other # _item_aliases.alias_name "_ndb_entity_func_regulatory.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_regulatory.type" # save_ # save_pdbx_entity_func_structural _category.description ; Data items in the PDBX_ENTITY_FUNC_STRUCTURAL category describe characteristics of protein oligonucleotide binding in which the binding mode is structural. ; _category.id pdbx_entity_func_structural _category.mandatory_code no # _category_key.name "_pdbx_entity_func_structural.bind_mode_id" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; _pdbx_entity_func_structural.bind_mode_id 1 _pdbx_entity_func_structural.type VIRAL COAT ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_func_structural # save_ # save__pdbx_entity_func_structural.bind_mode_id _item_description.description ; This data item is pointer to _pdbx_entity_func_bind_mode.id in the PDBX_ENTITY_FUNC_BIND_MODE category. ; # _item.name "_pdbx_entity_func_structural.bind_mode_id" _item.mandatory_code yes # _item_aliases.alias_name "_ndb_entity_func_structural.bind_mode_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_structural.bind_mode_id" # save_ # save__pdbx_entity_func_structural.type _item_description.description "This data item describes the type of structural function." # _item.name "_pdbx_entity_func_structural.type" _item.category_id pdbx_entity_func_structural _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value Chromosomal HMG Histone "Telomere Binding" "Viral Coat" "Ribosomal Protein" Ribonucleoprotein "Signal Recognition Particle" Other # _item_aliases.alias_name "_ndb_entity_func_structural.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_structural.type" # save_ # save_pdbx_entity_func_other _category.description ; Data items in the PDBX_ENTITY_FUNC_OTHER category describe characteristics of protein oligonucleotide binding in which the binding mode is not classified. ; _category.id pdbx_entity_func_other _category.mandatory_code no # _category_key.name "_pdbx_entity_func_other.bind_mode_id" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; _pdbx_entity_func_other.bind_mode_id 1 _pdbx_entity_func_other.type Antibody ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_func_other # save_ # save__pdbx_entity_func_other.bind_mode_id _item_description.description ; This data item is pointer to _pdbx_entity_func_bind_mode.id in the PDBX_ENTITY_FUNC_BIND_MODE category. ; # _item.name "_pdbx_entity_func_other.bind_mode_id" _item.mandatory_code yes # _item_aliases.alias_name "_ndb_entity_func_other.bind_mode_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_other.bind_mode_id" # save_ # save__pdbx_entity_func_other.type _item_description.description "This data item describes the type of structural function." # _item.name "_pdbx_entity_func_other.type" _item.category_id pdbx_entity_func_other _item.mandatory_code yes # _item_type.code uline # loop_ _item_enumeration.value Antibiotic Antibody Other # _item_aliases.alias_name "_ndb_entity_func_other.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_func_other.type" # save_ # save_pdbx_entity_poly_domain _category.description ; Data items in the PDBX_ENTITY_POLY_DOMAIN category specify domains of monomers within a polymer. ; _category.id pdbx_entity_poly_domain _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_poly_domain.entity_id" "_pdbx_entity_poly_domain.id" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; _pdbx_entity_poly_domain.begin_mon_id _pdbx_entity_poly_domain.begin_seq_num _pdbx_entity_poly_domain.end_mon_id _pdbx_entity_poly_domain.end_seq_num _pdbx_entity_poly_domain.entity_id _pdbx_entity_poly_domain.id ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_poly_domain # save_ # save__pdbx_entity_poly_domain.id _item_description.description ; The value of _pdbx_entity_poly_domain.id must uniquely identify a domain within an entity. Note that this item need not be a number; it can be any unique identifier. ; # _item.name "_pdbx_entity_poly_domain.id" _item.category_id pdbx_entity_poly_domain _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_entity_poly_domain.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_domain.id" # save_ # save__pdbx_entity_poly_domain.entity_id _item_description.description "This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_entity_poly_domain.entity_id" _item.category_id pdbx_entity_poly_domain _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_poly_domain.entity_id" _item_linked.parent_name "_entity.id" # _item_aliases.alias_name "_ndb_entity_poly_domain.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_domain.entity_id" # save_ # save__pdbx_entity_poly_domain.begin_mon_id _item_description.description ; The value of _pdbx_entity_poly_domain.begin_mon_id identifies the monomer at the beginning of the domain. This must correspond to a record in the ENTITY_POLY_SEQ list. ; # _item.name "_pdbx_entity_poly_domain.begin_mon_id" _item.category_id pdbx_entity_poly_domain _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_poly_domain.begin_mon_id" _item_linked.parent_name "_entity_poly_seq.mon_id" # _item_type.code ucode # _item_aliases.alias_name "_ndb_entity_poly_domain.begin_mon_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_domain.begin_mon_id" # save_ # save__pdbx_entity_poly_domain.begin_seq_num _item_description.description ; The value of _pdbx_entity_poly_domain.begin_seq_num identifies the sequence position of the beginning of the domain. This must correspond to a record in the ENTITY_POLY_SEQ list. ; # _item.name "_pdbx_entity_poly_domain.begin_seq_num" _item.category_id pdbx_entity_poly_domain _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_poly_domain.begin_seq_num" _item_linked.parent_name "_entity_poly_seq.num" # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # _item_aliases.alias_name "_ndb_entity_poly_domain.begin_seq_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_domain.begin_seq_num" # save_ # save__pdbx_entity_poly_domain.end_mon_id _item_description.description ; The value of _pdbx_entity_poly_domain.begin_mon_id identifies the monomer at the end of the domain. This must correspond to a record in the ENTITY_POLY_SEQ list. ; # _item.name "_pdbx_entity_poly_domain.end_mon_id" _item.category_id pdbx_entity_poly_domain _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_poly_domain.end_mon_id" _item_linked.parent_name "_entity_poly_seq.mon_id" # _item_type.code ucode # _item_aliases.alias_name "_ndb_entity_poly_domain.end_mon_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_domain.end_mon_id" # save_ # save__pdbx_entity_poly_domain.end_seq_num _item_description.description ; The value of _pdbx_entity_poly_domain.begin_seq_num identifies the sequence position of the end of the domain. This must correspond to a record in the ENTITY_POLY_SEQ list. ; # _item.name "_pdbx_entity_poly_domain.end_seq_num" _item.category_id pdbx_entity_poly_domain _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_poly_domain.end_seq_num" _item_linked.parent_name "_entity_poly_seq.num" # loop_ _item_range.maximum _item_range.minimum . 1 1 1 # _item_type.code int # _item_aliases.alias_name "_ndb_entity_poly_domain.end_seq_num" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_domain.end_seq_num" # save_ # save_pdbx_na_struct_keywds _category.description ; Data items in the PDBX_NA_STRUCT_KEYWDS category record give details about structural features of the NA. ; _category.id pdbx_na_struct_keywds _category.mandatory_code no # _category_key.name "_pdbx_na_struct_keywds.entry_id" # loop_ _category_group.id inclusive_group struct_group ndb_group # _category_examples.detail ; Example 1 - based on NDB entry UDJ031 ; _category_examples.case ; _pdbx_na_struct_keywds.entry_id 'UDJ031' _pdbx_na_struct_keywds.conformation_type B _pdbx_na_struct_keywds.strand_description 'DOUBLE HELIX' _pdbx_na_struct_keywds.special_feature ; FLIPPED-OUT BASES, INTERMOLECULAR BASE TRIPLET ; ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_na_struct_keywds # save_ # save__pdbx_na_struct_keywds.entry_id _item_description.description "This data item is a pointer to _entry.id in the ENTRY category." # _item.name "_pdbx_na_struct_keywds.entry_id" _item.mandatory_code yes # _item_linked.child_name "_pdbx_na_struct_keywds.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_ndb_na_struct_keywds.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_na_struct_keywds.entry_id" # save_ # save__pdbx_na_struct_keywds.conformation_type _item_description.description ; Provides overall idea about conformation type of NA. Also, it identifies tRNAs by assigning a 'T' here. ; # _item.name "_pdbx_na_struct_keywds.conformation_type" _item.category_id pdbx_na_struct_keywds _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail A "A-type conformation" B "B-type conformation" Z "Z-type conformation" RH "Right-handed nucleic acid" U "Unusual nucleic acid" T tRNA # _item_examples.case A # _item_aliases.alias_name "_ndb_na_struct_keywds.conformation_type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_na_struct_keywds.conformation_type" # save_ # save__pdbx_na_struct_keywds.strand_description _item_description.description "Gives general structural description of NA." # _item.name "_pdbx_na_struct_keywds.strand_description" _item.category_id pdbx_na_struct_keywds _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "DOUBLE HELIX" "TRIPLE HELIX" "QUADRUPLE HELIX" "SINGLE STRAND" # _item_examples.case "DOUBLE HELIX" # _item_aliases.alias_name "_ndb_na_struct_keywds.strand_description" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_na_struct_keywds.strand_description" # save_ # save__pdbx_na_struct_keywds.special_feature _item_description.description "Describes special features of NA." # _item.name "_pdbx_na_struct_keywds.special_feature" _item.category_id pdbx_na_struct_keywds _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case LOOP LOOPS "INTERNAL LOOP" "HAIRPIN LOOP" BULGES "FLIPPED-OUT BASES" "STICKY ENDS" "OVERHANGING BASES" ; 5'-UU-OVERHANG ; CYCLIC "PARALLEL HELIX" "CONTINUOUS HELIX" HAMMERHEAD "HAMMERHEAD DNA-RNA RIBOZYME" "RNA HAMMERHEAD RIBOZYME" TETRAPLEX "PARALLEL-STRANDED TETRAPLEX" "TETRAMERIC AGGREGATE" "BASE TRIPLET" "INTERMOLECULAR BASE TRIPLET" NICKED "SHIFTED BASE PAIRS" "OPEN HELIX" OPEN CLOSED "BASE INTERCALATED" RACEMATE "A-DNA LIKE CONFORMATION AT TERMINI" "Z-DNA STEM" ; 2'-5' PHOSPHODIESTER BOND ; # _item_aliases.alias_name "_ndb_na_struct_keywds.special_feature" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_na_struct_keywds.special_feature" # save_ # save_pdbx_entity_poly_na_type _category.description ; Data items in the PDBX_ENTITY_POLY_NA_TYPE category describe type of nucleic acid polymer entities. ; _category.id pdbx_entity_poly_na_type _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_poly_na_type.entity_id" "_pdbx_entity_poly_na_type.type" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; loop_ _pdbx_entity_poly_na_type.entity_id _pdbx_entity_poly_na_type.type 1 'RNA' 1 't-RNA' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_poly_na_type # save_ # save__pdbx_entity_poly_na_type.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; # _item.name "_pdbx_entity_poly_na_type.entity_id" _item.category_id pdbx_entity_poly_na_type _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_poly_na_type.entity_id" _item_linked.parent_name "_entity.id" # _item_aliases.alias_name "_ndb_entity_poly_na_type.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_na_type.entity_id" # save_ # save__pdbx_entity_poly_na_type.type _item_description.description "This data item describes the nucleic acid type." # _item.name "_pdbx_entity_poly_na_type.type" _item.category_id pdbx_entity_poly_na_type _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail DNA . RNA . "DNA/RNA hybrid" . "Peptide NA" . t-RNA . "Ribosomal RNA" . Ribozyme . Aptamer . "Oligonucleotide fragment" . # _item_aliases.alias_name "_ndb_entity_poly_na_type.type" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_na_type.type" # save_ # save_pdbx_entity_poly_na_nonstandard _category.description ; Data items in the PDBX_ENTITY_POLY_NA_NONSTANDARD category describe the nonstandard features of the nucleic acid polymer entities. ; _category.id pdbx_entity_poly_na_nonstandard _category.mandatory_code no # loop_ _category_key.name "_pdbx_entity_poly_na_nonstandard.entity_id" "_pdbx_entity_poly_na_nonstandard.feature" # loop_ _category_group.id inclusive_group entity_group ndb_group # _ndb_category_examples.case ; loop_ _pdbx_entity_poly_na_nonstandard.entity_id _pdbx_entity_poly_na_nonstandard.feature 1 'base modification' 1 'sugar modification' ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_entity_poly_na_nonstandard # save_ # save__pdbx_entity_poly_na_nonstandard.entity_id _item_description.description ; This data item is a pointer to _entity.id in the ENTITY category. ; # _item.name "_pdbx_entity_poly_na_nonstandard.entity_id" _item.category_id pdbx_entity_poly_na_nonstandard _item.mandatory_code yes # _item_linked.child_name "_pdbx_entity_poly_na_nonstandard.entity_id" _item_linked.parent_name "_entity.id" # _item_aliases.alias_name "_ndb_entity_poly_na_nonstandard.entity_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_na_nonstandard.entity_id" # save_ # save__pdbx_entity_poly_na_nonstandard.feature _item_description.description ; This data item describes the nonstandard feature of the nucleic acid polymer entity. ; # _item.name "_pdbx_entity_poly_na_nonstandard.feature" _item.category_id pdbx_entity_poly_na_nonstandard _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "base modification" . "sugar modification" . "phosphate modification" . "cyclic nucleotide" . "2'-5'-phosphodiester linkage" . # _item_aliases.alias_name "_ndb_entity_poly_na_nonstandard.feature" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_entity_poly_na_nonstandard.feature" # save_ # save_pdbx_virtual_angle _category.description ; Data items in the PDBX_VIRTUAL_ANGLE category record details about the molecular virtual angles, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _category.id pdbx_virtual_angle _category.mandatory_code no # loop_ _category_key.name "_pdbx_virtual_angle.atom_site_id_1" "_pdbx_virtual_angle.atom_site_id_2" "_pdbx_virtual_angle.atom_site_id_3" "_pdbx_virtual_angle.model_id" "_pdbx_virtual_angle.site_symmetry_1" "_pdbx_virtual_angle.site_symmetry_2" "_pdbx_virtual_angle.site_symmetry_3" # loop_ _category_group.id inclusive_group ndb_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_virtual_angle.atom_site_id_1 _pdbx_virtual_angle.atom_site_id_2 _pdbx_virtual_angle.atom_site_id_3 _pdbx_virtual_angle.model_id _pdbx_virtual_angle.value _pdbx_virtual_angle.site_symmetry_1 _pdbx_virtual_angle.site_symmetry_2 _pdbx_virtual_angle.site_symmetry_3 1 15 20 1 111.6 1_555 1_555 1_555 # - - - - data truncated for brevity - - - - ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_virtual_angle # save_ # save__pdbx_virtual_angle.model_id _item_description.description "The model number for the given angle" # _item.name "_pdbx_virtual_angle.model_id" _item.category_id pdbx_virtual_angle _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_virtual_angle.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_ndb_virtual_angle.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.model_id" # save_ # save__pdbx_virtual_angle.atom_site_id_1 _item_description.description ; The identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_id_1" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_dependent.dependent_name "_pdbx_virtual_angle.atom_site_id_2" "_pdbx_virtual_angle.atom_site_id_3" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_id_1" # save_ # save__pdbx_virtual_angle.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_alt_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_alt_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_alt_id_1" # save_ # save__pdbx_virtual_angle.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_atom_id_1" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_atom_id_1" # save_ # save__pdbx_virtual_angle.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_comp_id_1" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_comp_id_1" # save_ # save__pdbx_virtual_angle.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_seq_id_1" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_seq_id_1" # save_ # save__pdbx_virtual_angle.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_asym_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_asym_id_1" # save_ # save__pdbx_virtual_angle.atom_site_id_2 _item_description.description ; The identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. The second atom is taken to be the apex of the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_id_2" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_dependent.dependent_name "_pdbx_virtual_angle.atom_site_id_1" "_pdbx_virtual_angle.atom_site_id_3" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_id_2" # save_ # save__pdbx_virtual_angle.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_alt_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_alt_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_alt_id_2" # save_ # save__pdbx_virtual_angle.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_atom_id_2" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_atom_id_2" # save_ # save__pdbx_virtual_angle.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_comp_id_2" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_comp_id_2" # save_ # save__pdbx_virtual_angle.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_seq_id_2" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_seq_id_2" # save_ # save__pdbx_virtual_angle.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_asym_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_asym_id_2" # save_ # save__pdbx_virtual_angle.atom_site_id_3 _item_description.description ; The identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_id_3" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_dependent.dependent_name "_pdbx_virtual_angle.atom_site_id_1" "_pdbx_virtual_angle.atom_site_id_2" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_id_3" # save_ # save__pdbx_virtual_angle.atom_site_label_alt_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_alt_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_alt_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_alt_id_3" # save_ # save__pdbx_virtual_angle.atom_site_label_atom_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_atom_id_3" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_atom_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_atom_id_3" # save_ # save__pdbx_virtual_angle.atom_site_label_comp_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_comp_id_3" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_comp_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_comp_id_3" # save_ # save__pdbx_virtual_angle.atom_site_label_seq_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_seq_id_3" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_seq_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_seq_id_3" # save_ # save__pdbx_virtual_angle.atom_site_label_asym_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_label_asym_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_label_asym_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_label_asym_id_3" # save_ # save__pdbx_virtual_angle.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_asym_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_asym_id_1" # save_ # save__pdbx_virtual_angle.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_atom_id_1" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_atom_id_1" # save_ # save__pdbx_virtual_angle.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_comp_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_comp_id_1" # save_ # save__pdbx_virtual_angle.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_seq_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_seq_id_1" # save_ # save__pdbx_virtual_angle.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_atom_id_2" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_atom_id_2" # save_ # save__pdbx_virtual_angle.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_asym_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_asym_id_2" # save_ # save__pdbx_virtual_angle.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_comp_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_comp_id_2" # save_ # save__pdbx_virtual_angle.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_seq_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_seq_id_2" # save_ # save__pdbx_virtual_angle.atom_site_auth_atom_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_atom_id_3" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_atom_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_atom_id_3" # save_ # save__pdbx_virtual_angle.atom_site_auth_asym_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_asym_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_asym_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_asym_id_3" # save_ # save__pdbx_virtual_angle.atom_site_auth_comp_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_comp_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_comp_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_comp_id_3" # save_ # save__pdbx_virtual_angle.atom_site_auth_seq_id_3 _item_description.description ; An optional identifier of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_angle.atom_site_auth_seq_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_angle.atom_site_auth_seq_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.atom_site_auth_seq_id_3" # save_ # save__pdbx_virtual_angle.site_symmetry_1 _item_description.description ; The symmetry code of the first of the three atom sites that define the angle specified by _pdbx_virtual_angle. ; # _item.name "_pdbx_virtual_angle.site_symmetry_1" _item.category_id pdbx_virtual_angle _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_angle.site_symmetry_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.site_symmetry_1" # save_ # save__pdbx_virtual_angle.site_symmetry_2 _item_description.description ; The symmetry code of the second of the three atom sites that define the angle specified by _pdbx_virtual_angle. ; # _item.name "_pdbx_virtual_angle.site_symmetry_2" _item.category_id pdbx_virtual_angle _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_angle.site_symmetry_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.site_symmetry_2" # save_ # save__pdbx_virtual_angle.site_symmetry_3 _item_description.description ; The symmetry code of the third of the three atom sites that define the angle specified by _pdbx_virtual_angle. ; # _item.name "_pdbx_virtual_angle.site_symmetry_3" _item.category_id pdbx_virtual_angle _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_angle.site_symmetry_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.site_symmetry_3" # save_ # save__pdbx_virtual_angle.value _item_description.description ; Angle in degrees bounded by the three sites _pdbx_virtual_angle.atom_site_id_1, _pdbx_virtual_angle.atom_site_id_2 and _pdbx_virtual_angle.atom_site_id_3. ; # _item.name "_pdbx_virtual_angle.value" _item.category_id pdbx_virtual_angle _item.mandatory_code no # _item_aliases.alias_name "_ndb_virtual_angle.value" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_pdbx_virtual_angle.value_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.value" # save_ # save__pdbx_virtual_angle.value_esd _item_description.description "The estimated standard deviation of _pdbx_virtual_angle.value." # _item.name "_pdbx_virtual_angle.value_esd" _item.category_id pdbx_virtual_angle _item.mandatory_code no # _item_default.value 0.0 # _item_related.related_name "_pdbx_virtual_angle.value" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # _item_aliases.alias_name "_ndb_virtual_angle.value_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_angle.value_esd" # save_ # save_pdbx_virtual_bond _category.description ; Data items in the PDBX_VIRTUAL_BOND category record details about virtual bonds, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _category.id pdbx_virtual_bond _category.mandatory_code no # loop_ _category_key.name "_pdbx_virtual_bond.atom_site_id_1" "_pdbx_virtual_bond.atom_site_id_2" "_pdbx_virtual_bond.model_id" "_pdbx_virtual_bond.site_symmetry_1" "_pdbx_virtual_bond.site_symmetry_2" # loop_ _category_group.id inclusive_group ndb_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_virtual_bond.atom_site_id_1 _pdbx_virtual_bond.atom_site_id_2 _pdbx_virtual_bond.model_id _pdbx_virtual_bond.dist _pdbx_virtual_bond.site_symmetry_1 _pdbx_virtual_bond.site_symmetry_2 1 5 1 3.40 1_555 1_555 # - - - - data truncated for brevity - - - - ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_virtual_bond # save_ # save__pdbx_virtual_bond.model_id _item_description.description "The model number for the given bond" # _item.name "_pdbx_virtual_bond.model_id" _item.category_id pdbx_virtual_bond _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_virtual_bond.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_ndb_virtual_bond.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.model_id" # save_ # save__pdbx_virtual_bond.atom_site_id_1 _item_description.description ; The identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_id_1" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_dependent.dependent_name "_pdbx_virtual_bond.atom_site_id_2" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_id_1" # save_ # save__pdbx_virtual_bond.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_alt_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_alt_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_alt_id_1" # save_ # save__pdbx_virtual_bond.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_atom_id_1" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_atom_id_1" # save_ # save__pdbx_virtual_bond.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_comp_id_1" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_comp_id_1" # save_ # save__pdbx_virtual_bond.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_seq_id_1" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_seq_id_1" # save_ # save__pdbx_virtual_bond.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_asym_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_asym_id_1" # save_ # save__pdbx_virtual_bond.atom_site_id_2 _item_description.description ; The identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_id_2" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_dependent.dependent_name "_pdbx_virtual_bond.atom_site_id_1" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_id_2" # save_ # save__pdbx_virtual_bond.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_alt_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_alt_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_alt_id_2" # save_ # save__pdbx_virtual_bond.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_atom_id_2" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_atom_id_2" # save_ # save__pdbx_virtual_bond.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_comp_id_2" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_comp_id_2" # save_ # save__pdbx_virtual_bond.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_seq_id_2" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_seq_id_2" # save_ # save__pdbx_virtual_bond.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_label_asym_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_label_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_label_asym_id_2" # save_ # save__pdbx_virtual_bond.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_auth_atom_id_1" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_atom_id_1" # save_ # save__pdbx_virtual_bond.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_auth_asym_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_asym_id_1" # save_ # save__pdbx_virtual_bond.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_auth_comp_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_comp_id_1" # save_ # save__pdbx_virtual_bond.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_auth_seq_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_seq_id_1" # save_ # save__pdbx_virtual_bond.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_auth_atom_id_2" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_atom_id_2" # save_ # save__pdbx_virtual_bond.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_auth_asym_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_asym_id_2" # save_ # save__pdbx_virtual_bond.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_auth_comp_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_comp_id_2" # save_ # save__pdbx_virtual_bond.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_bond.atom_site_auth_seq_id_2" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_bond.atom_site_auth_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.atom_site_auth_seq_id_2" # save_ # save__pdbx_virtual_bond.dist _item_description.description "The intramolecular bond distance in angstroms." # _item.name "_pdbx_virtual_bond.dist" _item.category_id pdbx_virtual_bond _item.mandatory_code no # _item_aliases.alias_name "_ndb_virtual_bond.dist" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_related.related_name "_pdbx_virtual_bond.dist_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code angstroms # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.dist" # save_ # save__pdbx_virtual_bond.dist_esd _item_description.description "The estimated standard deviation of _pdbx_virtual_bond.dist." # _item.name "_pdbx_virtual_bond.dist_esd" _item.category_id pdbx_virtual_bond _item.mandatory_code no # _item_default.value 0.0 # _item_related.related_name "_pdbx_virtual_bond.dist" _item_related.function_code associated_value # _item_type.code float # _item_units.code angstroms # _item_aliases.alias_name "_ndb_virtual_bond.dist_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.dist_esd" # save_ # save__pdbx_virtual_bond.site_symmetry_1 _item_description.description ; The symmetry code of the first of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. ; # _item.name "_pdbx_virtual_bond.site_symmetry_1" _item.category_id pdbx_virtual_bond _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_bond.site_symmetry_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.site_symmetry_1" # save_ # save__pdbx_virtual_bond.site_symmetry_2 _item_description.description ; The symmetry code of the second of the two atom sites that define the bond specified by _pdbx_virtual_bond.dist. ; # _item.name "_pdbx_virtual_bond.site_symmetry_2" _item.category_id pdbx_virtual_bond _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_bond.site_symmetry_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_bond.site_symmetry_2" # save_ # save_pdbx_virtual_torsion _category.description ; Data items in the PDBX_VIRTUAL_TORSION category record details about virtual torsion angles, as calculated from the contents of the ATOM, CELL, and SYMMETRY data. ; _category.id pdbx_virtual_torsion _category.mandatory_code no # loop_ _category_key.name "_pdbx_virtual_torsion.atom_site_id_1" "_pdbx_virtual_torsion.atom_site_id_2" "_pdbx_virtual_torsion.atom_site_id_3" "_pdbx_virtual_torsion.atom_site_id_4" "_pdbx_virtual_torsion.model_id" "_pdbx_virtual_torsion.site_symmetry_1" "_pdbx_virtual_torsion.site_symmetry_2" "_pdbx_virtual_torsion.site_symmetry_3" "_pdbx_virtual_torsion.site_symmetry_4" # loop_ _category_group.id inclusive_group ndb_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_virtual_torsion.atom_site_id_1 _pdbx_virtual_torsion.atom_site_id_2 _pdbx_virtual_torsion.atom_site_id_3 _pdbx_virtual_torsion.atom_site_id_4 _pdbx_virtual_torsion.model_id _pdbx_virtual_torsion.value _pdbx_virtual_torsion.site_symmetry_1 _pdbx_virtual_torsion.site_symmetry_2 _pdbx_virtual_torsion.site_symmetry_3 _pdbx_virtual_torsion.site_symmetry_4 1 2 5 9 1 71.8 1_555 1_555 1_555 1_555 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_virtual_torsion # save_ # save__pdbx_virtual_torsion.model_id _item_description.description "The model number for the given angle" # _item.name "_pdbx_virtual_torsion.model_id" _item.category_id pdbx_virtual_torsion _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_virtual_torsion.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_ndb_virtual_torsion.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.model_id" # save_ # save__pdbx_virtual_torsion.atom_site_id_1 _item_description.description ; The identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_id_1" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_dependent.dependent_name "_pdbx_virtual_torsion.atom_site_id_2" "_pdbx_virtual_torsion.atom_site_id_3" "_pdbx_virtual_torsion.atom_site_id_4" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_label_alt_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_alt_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_alt_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_alt_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_label_atom_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_atom_id_1" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_atom_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_label_comp_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_comp_id_1" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_comp_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_label_seq_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_seq_id_1" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_seq_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_label_asym_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_asym_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_asym_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_id_2 _item_description.description ; The identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_id_2" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_dependent.dependent_name "_pdbx_virtual_torsion.atom_site_id_1" "_pdbx_virtual_torsion.atom_site_id_3" "_pdbx_virtual_torsion.atom_site_id_4" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_label_alt_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_alt_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_alt_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_alt_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_label_atom_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_atom_id_2" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_atom_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_label_comp_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_comp_id_2" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_comp_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_label_seq_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_seq_id_2" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_seq_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_label_asym_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_asym_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_asym_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_id_3 _item_description.description ; The identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_id_3" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_dependent.dependent_name "_pdbx_virtual_torsion.atom_site_id_1" "_pdbx_virtual_torsion.atom_site_id_2" "_pdbx_virtual_torsion.atom_site_id_4" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_label_alt_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_alt_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_alt_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_alt_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_label_atom_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_atom_id_3" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_atom_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_atom_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_label_comp_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_comp_id_3" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_comp_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_comp_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_label_seq_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_seq_id_3" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_seq_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_seq_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_label_asym_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_asym_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_asym_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_asym_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_id_4 _item_description.description ; The identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_id_4" _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _item_dependent.dependent_name "_pdbx_virtual_torsion.atom_site_id_1" "_pdbx_virtual_torsion.atom_site_id_2" "_pdbx_virtual_torsion.atom_site_id_3" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_label_alt_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_alt_id_4" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_alt_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_alt_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_label_atom_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_atom_id_4" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_atom_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_atom_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_label_comp_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_comp_id_4" _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_comp_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_comp_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_label_seq_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_seq_id_4" _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_seq_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_seq_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_label_asym_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_label_asym_id_4" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_label_asym_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_label_asym_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_auth_atom_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_atom_id_1" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_atom_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_atom_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_auth_asym_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_asym_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_asym_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_asym_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_auth_comp_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_comp_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_comp_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_comp_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_auth_seq_id_1 _item_description.description ; An optional identifier of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_seq_id_1" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_seq_id_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_seq_id_1" # save_ # save__pdbx_virtual_torsion.atom_site_auth_atom_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_atom_id_2" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_atom_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_atom_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_auth_asym_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_asym_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_asym_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_asym_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_auth_comp_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_comp_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_comp_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_comp_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_auth_seq_id_2 _item_description.description ; An optional identifier of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_seq_id_2" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_seq_id_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_seq_id_2" # save_ # save__pdbx_virtual_torsion.atom_site_auth_atom_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_atom_id_3" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_atom_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_atom_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_auth_asym_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_asym_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_asym_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_asym_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_auth_comp_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_comp_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_comp_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_comp_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_auth_seq_id_3 _item_description.description ; An optional identifier of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_seq_id_3" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_seq_id_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_seq_id_3" # save_ # save__pdbx_virtual_torsion.atom_site_auth_atom_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_atom_id_4" _item.mandatory_code no # _item_type.code atcode # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_atom_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_atom_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_auth_asym_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_asym_id_4" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_asym_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_asym_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_auth_comp_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_comp_id_4" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_comp_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_comp_id_4" # save_ # save__pdbx_virtual_torsion.atom_site_auth_seq_id_4 _item_description.description ; An optional identifier of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_virtual_torsion.atom_site_auth_seq_id_4" _item.mandatory_code no # _item_type.code code # _item_aliases.alias_name "_ndb_virtual_torsion.atom_site_auth_seq_id_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.atom_site_auth_seq_id_4" # save_ # save__pdbx_virtual_torsion.site_symmetry_1 _item_description.description ; The symmetry code of the first of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. ; # _item.name "_pdbx_virtual_torsion.site_symmetry_1" _item.category_id pdbx_virtual_torsion _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_torsion.site_symmetry_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.site_symmetry_1" # save_ # save__pdbx_virtual_torsion.site_symmetry_2 _item_description.description ; The symmetry code of the second of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. ; # _item.name "_pdbx_virtual_torsion.site_symmetry_2" _item.category_id pdbx_virtual_torsion _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_torsion.site_symmetry_2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.site_symmetry_2" # save_ # save__pdbx_virtual_torsion.site_symmetry_3 _item_description.description ; The symmetry code of the third of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. ; # _item.name "_pdbx_virtual_torsion.site_symmetry_3" _item.category_id pdbx_virtual_torsion _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_torsion.site_symmetry_3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.site_symmetry_3" # save_ # save__pdbx_virtual_torsion.site_symmetry_4 _item_description.description ; The symmetry code of the fourth of the four atom sites that define the torsion angle specified by _pdbx_virtual_torsion.value. ; # _item.name "_pdbx_virtual_torsion.site_symmetry_4" _item.category_id pdbx_virtual_torsion _item.mandatory_code yes # _item_aliases.alias_name "_ndb_virtual_torsion.site_symmetry_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_default.value 1_555 # _item_type.code symop # loop_ _item_examples.case _item_examples.detail 4 "4th symmetry operation applied" 7_645 "7th symm. posn.; +a on x; -b on y" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.site_symmetry_4" # save_ # save__pdbx_virtual_torsion.value _item_description.description "The value of the torsion angle in degrees." # _item.name "_pdbx_virtual_torsion.value" _item.category_id pdbx_virtual_torsion _item.mandatory_code no # _item_aliases.alias_name "_ndb_virtual_torsion.value" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _item_related.related_name "_pdbx_virtual_torsion.value_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code degrees # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.value" # save_ # save__pdbx_virtual_torsion.value_esd _item_description.description "The estimated standard deviation of _pdbx_virtual_torsion.value." # _item.name "_pdbx_virtual_torsion.value_esd" _item.category_id pdbx_virtual_torsion _item.mandatory_code no # _item_default.value 0.0 # _item_related.related_name "_pdbx_virtual_torsion.value" _item_related.function_code associated_value # _item_type.code float # _item_units.code degrees # _item_aliases.alias_name "_ndb_virtual_torsion.value_esd" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_virtual_torsion.value_esd" # save_ # save_pdbx_sequence_pattern _category.description ; Data items in the PDBX_SEQUENCE_PATTERN category record the number of occurences of common step sequence patterns (e.g. AA, CG, AT). ; _category.id pdbx_sequence_pattern _category.mandatory_code no # loop_ _category_key.name "_pdbx_sequence_pattern.label_asym_id" "_pdbx_sequence_pattern.sequence_pattern" # loop_ _category_group.id inclusive_group ndb_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_sequence_pattern.label_asym_id _pdbx_sequence_pattern.sequence_pattern _pdbx_sequence_pattern.pattern_count A GC 2 B GC 2 # - - - - data truncated for brevity - - - - ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_sequence_pattern # save_ # save__pdbx_sequence_pattern.label_asym_id _item_description.description ; The identifier of the asym_id of the strand containing the sequence pattern. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_pattern.label_asym_id" _item.category_id pdbx_sequence_pattern _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sequence_pattern.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_ndb_sequence_pattern.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sequence_pattern.label_asym_id" # save_ # save__pdbx_sequence_pattern.auth_asym_id _item_description.description ; The identifier of the author asym_id of the strand containing the sequence pattern. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_sequence_pattern.auth_asym_id" _item.category_id pdbx_sequence_pattern _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sequence_pattern.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_ndb_sequence_pattern.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sequence_pattern.auth_asym_id" # save_ # save__pdbx_sequence_pattern.pattern_count _item_description.description ; Number of occurences of the sequence pattern within the named strand. ; # _item.name "_pdbx_sequence_pattern.pattern_count" _item.category_id pdbx_sequence_pattern _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_sequence_pattern.pattern_count" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sequence_pattern.pattern_count" # save_ # save__pdbx_sequence_pattern.sequence_pattern _item_description.description "Sequence singlet or doublet." # _item.name "_pdbx_sequence_pattern.sequence_pattern" _item.category_id pdbx_sequence_pattern _item.mandatory_code yes # _item_type.code code # _item_aliases.alias_name "_ndb_sequence_pattern.sequence_pattern" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sequence_pattern.sequence_pattern" # save_ # save_pdbx_stereochemistry _category.description ; Data items in the PDBX_STEREOCHEMISTRY identify chiral centers and associated chiral volumes. ; _category.id pdbx_stereochemistry _category.mandatory_code no # _category_key.name "_pdbx_stereochemistry.id" # loop_ _category_group.id inclusive_group ndb_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_stereochemistry # save_ # save__pdbx_stereochemistry.id _item_description.description ; The value of _pdbx_stereochemistry.id must uniquely identify each item in the PDBX_STEREOCHEMISTRY list. This is an integer serial number. ; # _item.name "_pdbx_stereochemistry.id" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_stereochemistry.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.id" # save_ # save__pdbx_stereochemistry.model_id _item_description.description "The model number for the given angle" # _item.name "_pdbx_stereochemistry.model_id" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_stereochemistry.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_ndb_stereochemistry.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.model_id" # save_ # save__pdbx_stereochemistry.auth_asym_id _item_description.description ; This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.auth_asym_id" _item.category_id pdbx_stereochemistry _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_stereochemistry.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_ndb_stereochemistry.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.auth_asym_id" # save_ # save__pdbx_stereochemistry.label_asym_id _item_description.description ; This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_asym_id" _item.category_id pdbx_stereochemistry _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_stereochemistry.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_asym_id" # save_ # save__pdbx_stereochemistry.label_comp_id _item_description.description ; This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_comp_id" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_stereochemistry.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_comp_id" # save_ # save__pdbx_stereochemistry.auth_seq_id _item_description.description ; This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.auth_seq_id" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_stereochemistry.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_ndb_stereochemistry.auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.auth_seq_id" # save_ # save__pdbx_stereochemistry.label_seq_id _item_description.description ; This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_seq_id" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_stereochemistry.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_seq_id" # save_ # save__pdbx_stereochemistry.label_atom_id _item_description.description ; This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_atom_id" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_stereochemistry.label_atom_id" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_atom_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_atom_id" # save_ # save__pdbx_stereochemistry.label_alt_id _item_description.description ; This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_alt_id" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_stereochemistry.label_alt_id" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_alt_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_alt_id" # save_ # save__pdbx_stereochemistry.label_atom_id_u _item_description.description ; Stereochemically related atom U. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_atom_id_u" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_stereochemistry.label_atom_id_u" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_atom_id_u" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_atom_id_u" # save_ # save__pdbx_stereochemistry.label_alt_id_u _item_description.description ; Alt_id for stereochemically related atom U. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_alt_id_u" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_stereochemistry.label_alt_id_u" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_alt_id_u" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_alt_id_u" # save_ # save__pdbx_stereochemistry.label_atom_id_v _item_description.description ; Stereochemically related atom V. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_atom_id_v" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_stereochemistry.label_atom_id_v" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_atom_id_v" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_atom_id_v" # save_ # save__pdbx_stereochemistry.label_alt_id_v _item_description.description ; Alt_id for stereochemically related atom V. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_alt_id_v" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_stereochemistry.label_alt_id_v" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_alt_id_v" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_alt_id_v" # save_ # save__pdbx_stereochemistry.label_atom_id_w _item_description.description ; Stereochemically related atom W. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_atom_id_w" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_pdbx_stereochemistry.label_atom_id_w" _item_linked.parent_name "_atom_site.label_atom_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_atom_id_w" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_atom_id_w" # save_ # save__pdbx_stereochemistry.label_alt_id_w _item_description.description ; Alt_id for stereochemically related atom W. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ; # _item.name "_pdbx_stereochemistry.label_alt_id_w" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_stereochemistry.label_alt_id_w" _item_linked.parent_name "_atom_site.label_alt_id" # _item_aliases.alias_name "_ndb_stereochemistry.label_alt_id_w" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.label_alt_id_w" # save_ # save__pdbx_stereochemistry.volume3 _item_description.description "Chiral volume in degrees. (U x V) * W" # _item.name "_pdbx_stereochemistry.volume3" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_stereochemistry.volume3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.volume3" # save_ # save__pdbx_stereochemistry.angle_out_of_plane _item_description.description "Out-of-plane angle for neighbor W" # _item.name "_pdbx_stereochemistry.angle_out_of_plane" _item.category_id pdbx_stereochemistry _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_stereochemistry.angle_out_of_plane" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_stereochemistry.angle_out_of_plane" # save_ # save_pdbx_rms_devs_covalent _category.description ; Data items in the PDBX_RMS_DEVS_COVALENT record the summary RMS deviations for nucleic acid covalent geometry relative to small molecule crystal standards. ; _category.id pdbx_rms_devs_covalent _category.mandatory_code no # _category_key.name "_pdbx_rms_devs_covalent.entry_id" # loop_ _category_group.id inclusive_group ndb_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_rms_devs_covalent.entry_id _pdbx_rms_devs_covalent.rms_bonds _pdbx_rms_devs_covalent.num_bonds 1ABC 0.89 100 # - - - - data truncated for brevity - - - - ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_rms_devs_covalent # save_ # save__pdbx_rms_devs_covalent.entry_id _item_description.description "Pointer to the entry id." # _item.name "_pdbx_rms_devs_covalent.entry_id" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_rms_devs_covalent.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_ndb_rms_devs_covalent.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.entry_id" # save_ # save__pdbx_rms_devs_covalent.rms_bonds _item_description.description ; Total RMS deviation for all bonds in entry relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_covalent.rms_bonds" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_bonds" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_bonds" # save_ # save__pdbx_rms_devs_covalent.num_bonds _item_description.description "Total number of bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds." # _item.name "_pdbx_rms_devs_covalent.num_bonds" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_covalent.num_bonds" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_bonds" # save_ # save__pdbx_rms_devs_covalent.rms_bonds_base _item_description.description ; Total RMS deviation for all base bonds in entry relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_covalent.rms_bonds_base" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_bonds_base" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_bonds_base" # save_ # save__pdbx_rms_devs_covalent.num_bonds_base _item_description.description "Total number of base bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_base." # _item.name "_pdbx_rms_devs_covalent.num_bonds_base" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_covalent.num_bonds_base" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_bonds_base" # save_ # save__pdbx_rms_devs_covalent.rms_bonds_sugar _item_description.description ; Total RMS deviation for all sugar bonds in entry relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_covalent.rms_bonds_sugar" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_bonds_sugar" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_bonds_sugar" # save_ # save__pdbx_rms_devs_covalent.num_bonds_sugar _item_description.description "Total number of sugar bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_sugar." # _item.name "_pdbx_rms_devs_covalent.num_bonds_sugar" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_covalent.num_bonds_sugar" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_bonds_sugar" # save_ # save__pdbx_rms_devs_covalent.rms_bonds_phosphate _item_description.description ; Total RMS deviation for all phosphate bonds in entry relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_covalent.rms_bonds_phosphate" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_bonds_phosphate" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_bonds_phosphate" # save_ # save__pdbx_rms_devs_covalent.num_bonds_phosphate _item_description.description "Total number of sugar bonds in calculation of _pdbx_rms_devs_covalent.rms_bonds_phosphate." # _item.name "_pdbx_rms_devs_covalent.num_bonds_phosphate" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_covalent.num_bonds_phosphate" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_bonds_phosphate" # save_ # save__pdbx_rms_devs_covalent.rms_angles _item_description.description ; Total RMS deviation for all angles in entry relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_covalent.rms_angles" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_angles" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_angles" # save_ # save__pdbx_rms_devs_covalent.num_angles _item_description.description "Total number of angles in calculation of _pdbx_rms_devs_covalent.rms_angles." # _item.name "_pdbx_rms_devs_covalent.num_angles" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_covalent.num_angles" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_angles" # save_ # save__pdbx_rms_devs_covalent.rms_angles_base _item_description.description ; Total RMS deviation for all base angles in entry relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_covalent.rms_angles_base" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_angles_base" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_angles_base" # save_ # save__pdbx_rms_devs_covalent.num_angles_base _item_description.description "Total number of base angles in calculation of _pdbx_rms_devs_covalent.rms_angles_base." # _item.name "_pdbx_rms_devs_covalent.num_angles_base" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_covalent.num_angles_base" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_angles_base" # save_ # save__pdbx_rms_devs_covalent.rms_angles_sugar _item_description.description ; Total RMS deviation for all sugar angles in entry relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_covalent.rms_angles_sugar" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_angles_sugar" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_angles_sugar" # save_ # save__pdbx_rms_devs_covalent.num_angles_sugar _item_description.description "Total number of sugar angles in calculation of _pdbx_rms_devs_covalent.rms_angles_sugar." # _item.name "_pdbx_rms_devs_covalent.num_angles_sugar" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_covalent.num_angles_sugar" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_angles_sugar" # save_ # save__pdbx_rms_devs_covalent.rms_angles_phosphate _item_description.description ; Total RMS deviation for all phosphate angles in entry relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_covalent.rms_angles_phosphate" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_covalent.rms_angles_phosphate" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.rms_angles_phosphate" # save_ # save__pdbx_rms_devs_covalent.num_angles_phosphate _item_description.description "Total number of sugar angles in calculation of _pdbx_rms_devs_covalent.rms_angles_phosphate." # _item.name "_pdbx_rms_devs_covalent.num_angles_phosphate" _item.category_id pdbx_rms_devs_covalent _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_covalent.num_angles_phosphate" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_covalent.num_angles_phosphate" # save_ # save_pdbx_rms_devs_cov_by_monomer _category.description ; Data items in the PDBX_RMS_DEVS_COV_BY_MONOMER record the RMS deviations covalent geometry for each momoner relative to small molecule crystal standards. ; _category.id pdbx_rms_devs_cov_by_monomer _category.mandatory_code no # _category_key.name "_pdbx_rms_devs_cov_by_monomer.id" # loop_ _category_group.id inclusive_group ndb_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_rms_devs_cov_by_monomer.id _pdbx_rms_devs_cov_by_monomer.model_id _pdbx_rms_devs_cov_by_monomer.label_comp_id _pdbx_rms_devs_cov_by_monomer.label_seq_id _pdbx_rms_devs_cov_by_monomer.label_asym_id _pdbx_rms_devs_cov_by_monomer.auth_seq_id _pdbx_rms_devs_cov_by_monomer.auth_asym_id _pdbx_rms_devs_cov_by_monomer.rms_bonds _pdbx_rms_devs_cov_by_monomer.num_bonds 1 . A 1 A 1 A 0.05 12 # - - - - data truncated for brevity - - - - ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_rms_devs_cov_by_monomer # save_ # save__pdbx_rms_devs_cov_by_monomer.id _item_description.description ; The value of _pdbx_rms_devs_cov_by_monomer.id must uniquely identify each item in the PDBX_RMS_DEVS_COV_BY_MONOMER list. This is an integer serial number. ; # _item.name "_pdbx_rms_devs_cov_by_monomer.id" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.id" # save_ # save__pdbx_rms_devs_cov_by_monomer.model_id _item_description.description "The model number" # _item.name "_pdbx_rms_devs_cov_by_monomer.model_id" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.model_id" # save_ # save__pdbx_rms_devs_cov_by_monomer.auth_asym_id _item_description.description ; This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_rms_devs_cov_by_monomer.auth_asym_id" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.auth_asym_id" # save_ # save__pdbx_rms_devs_cov_by_monomer.label_asym_id _item_description.description ; This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_rms_devs_cov_by_monomer.label_asym_id" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.label_asym_id" # save_ # save__pdbx_rms_devs_cov_by_monomer.label_comp_id _item_description.description ; This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_rms_devs_cov_by_monomer.label_comp_id" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.label_comp_id" # save_ # save__pdbx_rms_devs_cov_by_monomer.auth_seq_id _item_description.description ; This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_rms_devs_cov_by_monomer.auth_seq_id" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.auth_seq_id" # save_ # save__pdbx_rms_devs_cov_by_monomer.label_seq_id _item_description.description ; This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_rms_devs_cov_by_monomer.label_seq_id" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_rms_devs_cov_by_monomer.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.label_seq_id" # save_ # save__pdbx_rms_devs_cov_by_monomer.rms_bonds _item_description.description ; RMS deviation for all bonds in this monomer relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_cov_by_monomer.rms_bonds" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.rms_bonds" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.rms_bonds" # save_ # save__pdbx_rms_devs_cov_by_monomer.num_bonds _item_description.description "Total number of bonds in calculation of _pdbx_rms_devs_cov_by_monomer.rms_bonds." # _item.name "_pdbx_rms_devs_cov_by_monomer.num_bonds" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.num_bonds" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.num_bonds" # save_ # save__pdbx_rms_devs_cov_by_monomer.rms_angles _item_description.description ; RMS deviation for all angles in this monomer relative to small molecule crystal standards. ; # _item.name "_pdbx_rms_devs_cov_by_monomer.rms_angles" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code float # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.rms_angles" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.rms_angles" # save_ # save__pdbx_rms_devs_cov_by_monomer.num_angles _item_description.description "Total number of angles in calculation of _pdbx_rms_devs_cov_by_monomer.rms_angles." # _item.name "_pdbx_rms_devs_cov_by_monomer.num_angles" _item.category_id pdbx_rms_devs_cov_by_monomer _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_rms_devs_cov_by_monomer.num_angles" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_rms_devs_cov_by_monomer.num_angles" # save_ # save_pdbx_sugar_phosphate_geometry _category.description ; Data items in the PDBX_SUGAR_PHOSPHATE_GEOMETRY record the RMS deviations covalent geometry for each momoner relative to small molecule crystal standards. ; _category.id pdbx_sugar_phosphate_geometry _category.mandatory_code no # _category_key.name "_pdbx_sugar_phosphate_geometry.id" # loop_ _category_group.id inclusive_group ndb_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_sugar_phosphate_geometry.id _pdbx_sugar_phosphate_geometry.model_id _pdbx_sugar_phosphate_geometry.label_comp_id _pdbx_sugar_phosphate_geometry.label_seq_id _pdbx_sugar_phosphate_geometry.label_asym_id _pdbx_sugar_phosphate_geometry.auth_seq_id _pdbx_sugar_phosphate_geometry.auth_asym_id _pdbx_sugar_phosphate_geometry.o3_p_o5_c5 1 . A 1 A 1 A 140.1 # - - - - data truncated for brevity - - - - ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_sugar_phosphate_geometry # save_ # save__pdbx_sugar_phosphate_geometry.id _item_description.description ; The value of _pdbx_sugar_phosphate_geometry.id must uniquely identify each item in the PDBX_SUGAR_PHOSPHATE_GEOMETRY list. This is an integer serial number. ; # _item.name "_pdbx_sugar_phosphate_geometry.id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code yes # _item_type.code int # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.id" # save_ # save__pdbx_sugar_phosphate_geometry.model_id _item_description.description "The model number" # _item.name "_pdbx_sugar_phosphate_geometry.model_id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_sugar_phosphate_geometry.model_id" _item_linked.parent_name "_atom_site.pdbx_PDB_model_num" # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.model_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.model_id" # save_ # save__pdbx_sugar_phosphate_geometry.auth_asym_id _item_description.description ; This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_sugar_phosphate_geometry.auth_asym_id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sugar_phosphate_geometry.auth_asym_id" _item_linked.parent_name "_atom_site.auth_asym_id" # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.auth_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.auth_asym_id" # save_ # save__pdbx_sugar_phosphate_geometry.label_asym_id _item_description.description ; This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_pdbx_sugar_phosphate_geometry.label_asym_id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sugar_phosphate_geometry.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.label_asym_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.label_asym_id" # save_ # save__pdbx_sugar_phosphate_geometry.label_comp_id _item_description.description ; This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_sugar_phosphate_geometry.label_comp_id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_pdbx_sugar_phosphate_geometry.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.label_comp_id" # save_ # save__pdbx_sugar_phosphate_geometry.auth_seq_id _item_description.description ; This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_sugar_phosphate_geometry.auth_seq_id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code code # _item_linked.child_name "_pdbx_sugar_phosphate_geometry.auth_seq_id" _item_linked.parent_name "_atom_site.auth_seq_id" # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.auth_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.auth_seq_id" # save_ # save__pdbx_sugar_phosphate_geometry.label_seq_id _item_description.description ; This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_pdbx_sugar_phosphate_geometry.label_seq_id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_sugar_phosphate_geometry.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.label_seq_id" # save_ # save__pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime _item_description.description ; Neighbor component in the 5' direction. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.neighbor_comp_id_5prime" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_5prime" # save_ # save__pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime _item_description.description ; Neighbor component in the 3' direction. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime" _item_linked.parent_name "_atom_site.label_comp_id" # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.neighbor_comp_id_3prime" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.neighbor_comp_id_3prime" # save_ # save__pdbx_sugar_phosphate_geometry.o3_p_o5_c5 _item_description.description "The o3_p_o5_c5 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o3_p_o5_c5" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o3_p_o5_c5" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o3_p_o5_c5" # save_ # save__pdbx_sugar_phosphate_geometry.p_o5_c5_c4 _item_description.description "The p_o5_c5_c4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.p_o5_c5_c4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o5_c5_c4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o5_c5_c4" # save_ # save__pdbx_sugar_phosphate_geometry.o5_c5_c4_c3 _item_description.description "The o5_c5_c4_c3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o5_c5_c4_c3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o5_c5_c4_c3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o5_c5_c4_c3" # save_ # save__pdbx_sugar_phosphate_geometry.c5_c4_c3_o3 _item_description.description "The c5_c4_c3_o3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c5_c4_c3_o3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4_c3_o3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4_c3_o3" # save_ # save__pdbx_sugar_phosphate_geometry.c4_c3_o3_p _item_description.description "The c4_c3_o3_p covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c4_c3_o3_p" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_c3_o3_p" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_c3_o3_p" # save_ # save__pdbx_sugar_phosphate_geometry.c3_o3_p_o5 _item_description.description "The c3_o3_p_o5 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c3_o3_p_o5" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_o3_p_o5" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_o3_p_o5" # save_ # save__pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9 _item_description.description "The c4_o4_c1_n1_9 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_o4_c1_n1_9" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_o4_c1_n1_9" # save_ # save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4 _item_description.description "The o4_c1_n1_9_c2_4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_n1_9_c2_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c2_4" # save_ # save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8 _item_description.description "The o4_c1_n1_9_c6_8 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_n1_9_c6_8" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9_c6_8" # save_ # save__pdbx_sugar_phosphate_geometry.c4_o4_c1_c2 _item_description.description "The c4_o4_c1_c2 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c4_o4_c1_c2" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_o4_c1_c2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_o4_c1_c2" # save_ # save__pdbx_sugar_phosphate_geometry.o4_c1_c2_c3 _item_description.description "The o4_c1_c2_c3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_c2_c3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_c2_c3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_c2_c3" # save_ # save__pdbx_sugar_phosphate_geometry.c1_c2_c3_c4 _item_description.description "The c1_c2_c3_c4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c1_c2_c3_c4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_c2_c3_c4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_c2_c3_c4" # save_ # save__pdbx_sugar_phosphate_geometry.c2_c3_c4_o4 _item_description.description "The c2_c3_c4_o4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c2_c3_c4_o4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c3_c4_o4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c3_c4_o4" # save_ # save__pdbx_sugar_phosphate_geometry.c3_c4_o4_c1 _item_description.description "The c3_c4_o4_c1 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c3_c4_o4_c1" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_c4_o4_c1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_c4_o4_c1" # save_ # save__pdbx_sugar_phosphate_geometry.c5_c4_c3_c2 _item_description.description "The c5_c4_c3_c2 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c5_c4_c3_c2" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4_c3_c2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4_c3_c2" # save_ # save__pdbx_sugar_phosphate_geometry.o4_c4_c3_o3 _item_description.description "The o4_c4_c3_o3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o4_c4_c3_o3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c4_c3_o3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c4_c3_o3" # save_ # save__pdbx_sugar_phosphate_geometry.o3_c3_c2_o2 _item_description.description "The o3_c3_c2_o2 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o3_c3_c2_o2" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o3_c3_c2_o2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o3_c3_c2_o2" # save_ # save__pdbx_sugar_phosphate_geometry.o5_c5_c4_o4 _item_description.description "The o5_c5_c4_o4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o5_c5_c4_o4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o5_c5_c4_o4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o5_c5_c4_o4" # save_ # save__pdbx_sugar_phosphate_geometry.pseudorot _item_description.description "The pseudo rotation angle of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.pseudorot" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.pseudorot" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.pseudorot" # save_ # save__pdbx_sugar_phosphate_geometry.maxtorsion _item_description.description "The maximum torsion value sigma-m, c1_c2_c3_c4/cos(P) of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.maxtorsion" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.maxtorsion" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.maxtorsion" # save_ # save__pdbx_sugar_phosphate_geometry.next_label_comp_id _item_description.description "The next_label_comp_id covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_label_comp_id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code ucode # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_label_comp_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_label_comp_id" # save_ # save__pdbx_sugar_phosphate_geometry.next_label_seq_id _item_description.description "The next_label_seq_id covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_label_seq_id" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code int # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_label_seq_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_label_seq_id" # save_ # save__pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5 _item_description.description "The next_o3_p_o5_c5 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_o3_p_o5_c5" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_o3_p_o5_c5" # save_ # save__pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4 _item_description.description "The next_p_o5_c5_c4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_p_o5_c5_c4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_p_o5_c5_c4" # save_ # save__pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3 _item_description.description "The next_o5_c5_c4_c3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_o5_c5_c4_c3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_o5_c5_c4_c3" # save_ # save__pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3 _item_description.description "The next_c5_c4_c3_o3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_c5_c4_c3_o3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_c5_c4_c3_o3" # save_ # save__pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p _item_description.description "The next_c4_c3_o3_p covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_c4_c3_o3_p" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_c4_c3_o3_p" # save_ # save__pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5 _item_description.description "The next_c3_o3_p_o5 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_c3_o3_p_o5" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_c3_o3_p_o5" # save_ # save__pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9 _item_description.description "The next_c4_o4_c1_n1_9 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_c4_o4_c1_n1_9" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_c4_o4_c1_n1_9" # save_ # save__pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4 _item_description.description "The next_o4_c1_n1_9_c2_4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.next_o4_c1_n1_9_c2_4" # save_ # save__pdbx_sugar_phosphate_geometry.c1_c2 _item_description.description "The c1_c2 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c1_c2" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_c2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_c2" # save_ # save__pdbx_sugar_phosphate_geometry.c2_c3 _item_description.description "The c2_c3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c2_c3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c3" # save_ # save__pdbx_sugar_phosphate_geometry.c3_c4 _item_description.description "The c3_c4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c3_c4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_c4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_c4" # save_ # save__pdbx_sugar_phosphate_geometry.c4_o4 _item_description.description "The c4_o4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c4_o4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_o4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_o4" # save_ # save__pdbx_sugar_phosphate_geometry.o4_c1 _item_description.description "The o4_c1 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o4_c1" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1" # save_ # save__pdbx_sugar_phosphate_geometry.p_o5 _item_description.description "The p_o5 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.p_o5" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o5" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o5" # save_ # save__pdbx_sugar_phosphate_geometry.o5_c5 _item_description.description "The o5_c5 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o5_c5" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o5_c5" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o5_c5" # save_ # save__pdbx_sugar_phosphate_geometry.c5_c4 _item_description.description "The c5_c4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c5_c4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4" # save_ # save__pdbx_sugar_phosphate_geometry.c3_o3 _item_description.description "The c3_o3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c3_o3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_o3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_o3" # save_ # save__pdbx_sugar_phosphate_geometry.o3_p _item_description.description "The o3_p covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o3_p" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o3_p" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o3_p" # save_ # save__pdbx_sugar_phosphate_geometry.p_o1p _item_description.description "The p_o1p covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.p_o1p" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o1p" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o1p" # save_ # save__pdbx_sugar_phosphate_geometry.p_o2p _item_description.description "The p_o2p covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.p_o2p" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o2p" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o2p" # save_ # save__pdbx_sugar_phosphate_geometry.c1_n9_1 _item_description.description "The c1_n9_1 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c1_n9_1" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_n9_1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_n9_1" # save_ # save__pdbx_sugar_phosphate_geometry.n1_c2 _item_description.description "The n1_c2 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.n1_c2" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.n1_c2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.n1_c2" # save_ # save__pdbx_sugar_phosphate_geometry.n1_c6 _item_description.description "The n1_c6 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.n1_c6" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.n1_c6" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.n1_c6" # save_ # save__pdbx_sugar_phosphate_geometry.n9_c4 _item_description.description "The n9_c4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.n9_c4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.n9_c4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.n9_c4" # save_ # save__pdbx_sugar_phosphate_geometry.n9_c8 _item_description.description "The n9_c8 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.n9_c8" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.n9_c8" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.n9_c8" # save_ # save__pdbx_sugar_phosphate_geometry.c1_c2_c3 _item_description.description "The c1_c2_c3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c1_c2_c3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_c2_c3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_c2_c3" # save_ # save__pdbx_sugar_phosphate_geometry.c2_c3_c4 _item_description.description "The c2_c3_c4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c2_c3_c4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c3_c4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c3_c4" # save_ # save__pdbx_sugar_phosphate_geometry.c3_c4_o4 _item_description.description "The c3_c4_o4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c3_c4_o4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_c4_o4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_c4_o4" # save_ # save__pdbx_sugar_phosphate_geometry.c4_o4_c1 _item_description.description "The c4_o4_c1 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c4_o4_c1" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_o4_c1" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_o4_c1" # save_ # save__pdbx_sugar_phosphate_geometry.o4_c1_c2 _item_description.description "The o4_c1_c2 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_c2" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_c2" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_c2" # save_ # save__pdbx_sugar_phosphate_geometry.p_o5_c5 _item_description.description "The p_o5_c5 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.p_o5_c5" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.p_o5_c5" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.p_o5_c5" # save_ # save__pdbx_sugar_phosphate_geometry.o5_c5_c4 _item_description.description "The o5_c5_c4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o5_c5_c4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o5_c5_c4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o5_c5_c4" # save_ # save__pdbx_sugar_phosphate_geometry.c5_c4_c3 _item_description.description "The c5_c4_c3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c5_c4_c3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4_c3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4_c3" # save_ # save__pdbx_sugar_phosphate_geometry.c4_c3_o3 _item_description.description "The c4_c3_o3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c4_c3_o3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c4_c3_o3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c4_c3_o3" # save_ # save__pdbx_sugar_phosphate_geometry.c3_o3_p _item_description.description "The c3_o3_p covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c3_o3_p" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c3_o3_p" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c3_o3_p" # save_ # save__pdbx_sugar_phosphate_geometry.o3_p_o5 _item_description.description "The o3_p_o5 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o3_p_o5" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o3_p_o5" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o3_p_o5" # save_ # save__pdbx_sugar_phosphate_geometry.o4_c1_n1_9 _item_description.description "The o4_c1_n1_9 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o4_c1_n1_9" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o4_c1_n1_9" # save_ # save__pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4 _item_description.description "The c1_n1_9_c2_4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_n1_9_c2_4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_n1_9_c2_4" # save_ # save__pdbx_sugar_phosphate_geometry.c5_c4_o4 _item_description.description "The c5_c4_o4 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c5_c4_o4" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c5_c4_o4" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c5_c4_o4" # save_ # save__pdbx_sugar_phosphate_geometry.c2_c3_o3 _item_description.description "The c2_c3_o3 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c2_c3_o3" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c3_o3" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c3_o3" # save_ # save__pdbx_sugar_phosphate_geometry.o1p_p_o2p _item_description.description "The o1p_p_o2p covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.o1p_p_o2p" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.o1p_p_o2p" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.o1p_p_o2p" # save_ # save__pdbx_sugar_phosphate_geometry.c2_c1_n1_9 _item_description.description "The c2_c1_n1_9 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c2_c1_n1_9" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c2_c1_n1_9" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c2_c1_n1_9" # save_ # save__pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8 _item_description.description "The c1_n1_9_c6_8 covalent element of this monomer." # _item.name "_pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8" _item.category_id pdbx_sugar_phosphate_geometry _item.mandatory_code no # _item_type.code float # _item_aliases.alias_name "_ndb_sugar_phosphate_geometry.c1_n1_9_c6_8" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_sugar_phosphate_geometry.c1_n1_9_c6_8" # save_ # save_pdbx_nmr_computing _category.description ; The table in this section is used to describe the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include both the name of the software and the version used. ; _category.id pdbx_nmr_computing _category.mandatory_code no # _category_key.name "_pdbx_nmr_computing.entry_id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail " This example describes the software used in the MCP-1 study." _category_examples.case ; _pdbx_nmr_computing.entry_id 1ABC _pdbx_nmr_computing.collection UXNMR _pdbx_nmr_computing.collection_version 940501.3 _pdbx_nmr_computing.processing FELIX _pdbx_nmr_computing.processing_version 1.1 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_nmr_computing # save_ # save__pdbx_nmr_computing.entry_id _item_description.description "The entry ID for the structure determination." # _item.name "_pdbx_nmr_computing.entry_id" _item.category_id pdbx_nmr_computing _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_nmr_computing.entry_id" _item_linked.parent_name "_entry.id" # _item_aliases.alias_name "_rcsb_nmr_computing.entry_id" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.entry_id" # save_ # save__pdbx_nmr_computing.collection _item_description.description "Enter the name of the software used for data collection." # _item.name "_pdbx_nmr_computing.collection" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case UXNMR XWINNMR # loop_ _item_enumeration.value XWINNMR UXNMR VNMR # _item_aliases.alias_name "_rcsb_nmr_computing.collection" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.collection" # save_ # save__pdbx_nmr_computing.collection_version _item_description.description "Enter the version of the software used for data collection." # _item.name "_pdbx_nmr_computing.collection_version" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 940501.3 2.1 # _item_aliases.alias_name "_rcsb_nmr_computing.collection_version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.collection_version" # save_ # save__pdbx_nmr_computing.processing _item_description.description "Enter the name of the software used for data processing." # _item.name "_pdbx_nmr_computing.processing" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case XWINNMR FELIX95 FELIX98 NMRPipe AZARA # loop_ _item_enumeration.value UXNMR XWINNMR FELIX FELIX95 FELIX98 NMRPipe AZARA FT_NMR # _item_aliases.alias_name "_rcsb_nmr_computing.processing" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.processing" # save_ # save__pdbx_nmr_computing.processing_version _item_description.description "Enter the version of the software used for data processing." # _item.name "_pdbx_nmr_computing.processing_version" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code code # _item_examples.case 2.1 # _item_aliases.alias_name "_rcsb_nmr_computing.processing_version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.processing_version" # save_ # save__pdbx_nmr_computing.data_analysis _item_description.description "Enter the name of the software used for data analysis." # _item.name "_pdbx_nmr_computing.data_analysis" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case AURELIA NMRPip? NMRCap? ANSIG # loop_ _item_enumeration.value ANSIG AURELIA # _item_aliases.alias_name "_rcsb_nmr_computing.data_analysis" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.data_analysis" # save_ # save__pdbx_nmr_computing.data_analysis_version _item_description.description "Enter the version of the software used for data analysis." # _item.name "_pdbx_nmr_computing.data_analysis_version" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code code # _item_examples.case 3.3 # _item_aliases.alias_name "_rcsb_nmr_computing.data_analysis_version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.data_analysis_version" # save_ # save__pdbx_nmr_computing.structure_solution _item_description.description "Enter the name of the software used to calculate the structure." # _item.name "_pdbx_nmr_computing.structure_solution" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case X-PLOR DIANA DSPACE DISGEO # loop_ _item_enumeration.value X-PLOR DIANA DYANA DSPACE DISGEO DGII DISMAN DINOSAUR # _item_aliases.alias_name "_rcsb_nmr_computing.structure_solution" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.structure_solution" # save_ # save__pdbx_nmr_computing.structure_solution_version _item_description.description "Enter the version of the software used to calculate the structure." # _item.name "_pdbx_nmr_computing.structure_solution_version" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code code # _item_examples.case 3.1 # _item_aliases.alias_name "_rcsb_nmr_computing.structure_solution_version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.structure_solution_version" # save_ # save__pdbx_nmr_computing.refinement _item_description.description "Enter the name of the software used for refinement." # _item.name "_pdbx_nmr_computing.refinement" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case DISCOVER GROMOS CHARMM # loop_ _item_enumeration.value X-PLOR DISCOVER GROMOS CHARMM SA # _item_aliases.alias_name "_rcsb_nmr_computing.refinement" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.refinement" # save_ # save__pdbx_nmr_computing.refinement_version _item_description.description "Enter the version of the software used for refinement." # _item.name "_pdbx_nmr_computing.refinement_version" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code code # _item_examples.case 3.1 # _item_aliases.alias_name "_rcsb_nmr_computing.refinement_version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.refinement_version" # save_ # save__pdbx_nmr_computing.iterative_relaxation_matrix _item_description.description "Enter the name of the software used for iterative relaxation matrix methods." # _item.name "_pdbx_nmr_computing.iterative_relaxation_matrix" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case IRMA CORMA MARDIGRAS # loop_ _item_enumeration.value IRMA CORMA MARDIGRAS X-PLOR # _item_aliases.alias_name "_rcsb_nmr_computing.iterative_relaxation_matrix" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.iterative_relaxation_matrix" # save_ # save__pdbx_nmr_computing.iterative_relaxation_matrix_version _item_description.description "Enter the version of the software used for iterative relaxation matrix methods." # _item.name "_pdbx_nmr_computing.iterative_relaxation_matrix_version" _item.category_id pdbx_nmr_computing _item.mandatory_code no # _item_type.code code # _item_examples.case 2.2 # _item_aliases.alias_name "_rcsb_nmr_computing.iterative_relaxation_matrix_version" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_nmr_computing.iterative_relaxation_matrix_version" # save_ # save_pdbx_audit_conform_extension _category.description ; Data items in the PDBX_AUDIT_CONFORM_EXTENSION category describe extension dictionary versions against which the data names appearing the current data block are conformant. ; _category.id pdbx_audit_conform_extension _category.mandatory_code no # loop_ _category_key.name "_pdbx_audit_conform_extension.extension_dict_name" "_pdbx_audit_conform_extension.extension_dict_version" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 - Conforming to EMD V 1.0 extension dictionary. ; _category_examples.case ; _pdbx_audit_conform_extension.extension_dict_name EMD _pdbx_audit_conform_extension.extension_dict_version 1.0 _pdbx_audit_conform_extension.extension_dict_location http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v5_next.dic ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_audit_conform_extension # save_ # save__pdbx_audit_conform_extension.extension_dict_location _item_description.description ; A file name or uniform resource locator (URL) for the file containing the extension dictionary. ; # _item.name "_pdbx_audit_conform_extension.extension_dict_location" _item.category_id pdbx_audit_conform_extension _item.mandatory_code no # _item_type.code text # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_audit_conform_extension.extension_dict_location" # save_ # save__pdbx_audit_conform_extension.extension_dict_name _item_description.description " An identifier for the extension dictionary to which the current data block conforms." # _item.name "_pdbx_audit_conform_extension.extension_dict_name" _item.category_id pdbx_audit_conform_extension _item.mandatory_code yes # _item_type.code line # _item_enumeration.value EMD _item_enumeration.detail "EMDB extension dictionary" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_audit_conform_extension.extension_dict_name" # save_ # save__pdbx_audit_conform_extension.extension_dict_version _item_description.description " The version number of the extension dictionary to which the currrent data block conforms." # _item.name "_pdbx_audit_conform_extension.extension_dict_version" _item.category_id pdbx_audit_conform_extension _item.mandatory_code yes # _item_type.code line # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_audit_conform_extension.extension_dict_version" # save_ # save_pdbx_dcc_mapman _category.description ; Data items in the category record details from the output of mapman used by the DCC program. ; _category.id pdbx_dcc_mapman _category.mandatory_code no # _category_key.name "_pdbx_dcc_mapman.pdbid" # loop_ _category_group.id inclusive_group dcc_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_dcc_mapman # save_ # save__pdbx_dcc_mapman.pdbid _item_description.description " The PDB id code." # _item.name "_pdbx_dcc_mapman.pdbid" _item.category_id pdbx_dcc_mapman _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_dcc_mapman.details _item_description.description " The details of the use of mapman by the DCC program." # _item.name "_pdbx_dcc_mapman.details" _item.category_id pdbx_dcc_mapman _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_dcc_rscc_mapman _category.description ; Data items in this category record residual map properties such as correlation, real space Rfactors and the Zscore calculated from refmac and mapman. ; _category.id pdbx_dcc_rscc_mapman _category.mandatory_code no # _category_key.name "_pdbx_dcc_rscc_mapman.id" # loop_ _category_group.id inclusive_group dcc_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_dcc_rscc_mapman # save_ # save__pdbx_dcc_rscc_mapman.id _item_description.description " The ordered number in the output list." # _item.name "_pdbx_dcc_rscc_mapman.id" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_dcc_rscc_mapman.model_id _item_description.description " The component model identifier for this analysis." # _item.name "_pdbx_dcc_rscc_mapman.model_id" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_rscc_mapman.pdb_id _item_description.description " The PDB id code." # _item.name "_pdbx_dcc_rscc_mapman.pdb_id" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_rscc_mapman.auth_asym_id _item_description.description " The author provided chain id." # _item.name "_pdbx_dcc_rscc_mapman.auth_asym_id" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_rscc_mapman.auth_comp_id _item_description.description " The author provided compound ID (residue name)." # _item.name "_pdbx_dcc_rscc_mapman.auth_comp_id" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_rscc_mapman.auth_seq_id _item_description.description " The author provided residue number." # _item.name "_pdbx_dcc_rscc_mapman.auth_seq_id" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_rscc_mapman.label_alt_id _item_description.description " The author provided alternate location identifier." # _item.name "_pdbx_dcc_rscc_mapman.label_alt_id" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_rscc_mapman.label_ins_code _item_description.description " PDB insertion code." # _item.name "_pdbx_dcc_rscc_mapman.label_ins_code" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_rscc_mapman.correlation _item_description.description ; The real space electron density correlation coefficient (RSCC) for the residue. ; # _item.name "_pdbx_dcc_rscc_mapman.correlation" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman.real_space_R _item_description.description " The Real Space Rfactor (RSR) for the residue." # _item.name "_pdbx_dcc_rscc_mapman.real_space_R" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman.weighted_real_space_R _item_description.description " The weighted Real Space Rfactor (RSR/RSCC) for the residue." # _item.name "_pdbx_dcc_rscc_mapman.weighted_real_space_R" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman.real_space_Zscore _item_description.description " The Zscore of the Real Space Rfactor (RSRZ) for the residue." # _item.name "_pdbx_dcc_rscc_mapman.real_space_Zscore" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman.Biso_mean _item_description.description " The occupancy weighted average isotropic B factors for the residue." # _item.name "_pdbx_dcc_rscc_mapman.Biso_mean" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman.occupancy_mean _item_description.description " The average occupancy for the residue." # _item.name "_pdbx_dcc_rscc_mapman.occupancy_mean" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman.flag _item_description.description " Residue with density problem will be flagged as P." # _item.name "_pdbx_dcc_rscc_mapman.flag" _item.category_id pdbx_dcc_rscc_mapman _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_dcc_rscc_mapman_overall _category.description ; Data items in the category record overall map properties such as correlation, real space Rfactors and the Zscore calculated from refmac and mapman. ; _category.id pdbx_dcc_rscc_mapman_overall _category.mandatory_code no # _category_key.name "_pdbx_dcc_rscc_mapman_overall.pdbid" # loop_ _category_group.id inclusive_group dcc_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_dcc_rscc_mapman_overall # save_ # save__pdbx_dcc_rscc_mapman_overall.pdbid _item_description.description " The PDB id code." # _item.name "_pdbx_dcc_rscc_mapman_overall.pdbid" _item.category_id pdbx_dcc_rscc_mapman_overall _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_dcc_rscc_mapman_overall.correlation _item_description.description ; The overall real space electron density correlation coefficient (RSCC) for the structure. ; # _item.name "_pdbx_dcc_rscc_mapman_overall.correlation" _item.category_id pdbx_dcc_rscc_mapman_overall _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman_overall.correlation_sigma _item_description.description ; The overall standard deviation of the real space electron density correlation coefficient (RSCC) for the structure. ; # _item.name "_pdbx_dcc_rscc_mapman_overall.correlation_sigma" _item.category_id pdbx_dcc_rscc_mapman_overall _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman_overall.real_space_R _item_description.description " The overall Real Space Rfactor (RSR) for the structure." # _item.name "_pdbx_dcc_rscc_mapman_overall.real_space_R" _item.category_id pdbx_dcc_rscc_mapman_overall _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_rscc_mapman_overall.real_space_R_sigma _item_description.description ; The overall standard deviation of the Real Space Rfactor (RSR) for the structure. ; # _item.name "_pdbx_dcc_rscc_mapman_overall.real_space_R_sigma" _item.category_id pdbx_dcc_rscc_mapman_overall _item.mandatory_code no # _item_type.code float # save_ # save_pdbx_dcc_density _category.description ; Data items in the category record various overall metrics calculated by DCC and various wrapped programs (such as Xtriage, pointless, REFMAC ...). ; _category.id pdbx_dcc_density _category.mandatory_code no # _category_key.name "_pdbx_dcc_density.pdbid" # loop_ _category_group.id inclusive_group dcc_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_dcc_density # save_ # save__pdbx_dcc_density.DCC_version _item_description.description " The version of the DCC program." # _item.name "_pdbx_dcc_density.DCC_version" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.pdbid _item_description.description " The PDB id code." # _item.name "_pdbx_dcc_density.pdbid" _item.category_id pdbx_dcc_density _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_dcc_density.pdbtype _item_description.description ; The keywords of the structure (taken from _struct_keywords.pdbx_keywords). ; # _item.name "_pdbx_dcc_density.pdbtype" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.unit_cell _item_description.description ; The unit cell parameters (a b c alpha beta gamma) separated by a space. ; # _item.name "_pdbx_dcc_density.unit_cell" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.space_group_name_H-M _item_description.description " Hermann-Mauguin space-group symbol reported in the model file." # _item.name "_pdbx_dcc_density.space_group_name_H-M" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.space_group_pointless _item_description.description ; Hermann-Mauguin space-group symbol calculated by the POINTLESS program using the structure factor file. ; # _item.name "_pdbx_dcc_density.space_group_pointless" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.ls_d_res_high _item_description.description " The highest resolution limit reported in the model file." # _item.name "_pdbx_dcc_density.ls_d_res_high" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.ls_d_res_high_sf _item_description.description ; The highest resolution limit calculated from the structure factor file. ; # _item.name "_pdbx_dcc_density.ls_d_res_high_sf" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.ls_d_res_low_sf _item_description.description ; The lowest resolution limit calculated from the structure factor file. ; # _item.name "_pdbx_dcc_density.ls_d_res_low_sf" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.R_value_R_work _item_description.description " The Rwork reported in the model file." # _item.name "_pdbx_dcc_density.R_value_R_work" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.R_value_R_free _item_description.description " The Rfree reported in the model file." # _item.name "_pdbx_dcc_density.R_value_R_free" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.working_set_count _item_description.description ; The number of unique reflections for refinement (working set) reported in the model file. ; # _item.name "_pdbx_dcc_density.working_set_count" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.free_set_count _item_description.description ; The number of unique reflections for calculating Rfree (testing set) reported in the model file. ; # _item.name "_pdbx_dcc_density.free_set_count" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.occupancy_min _item_description.description " The minimum occupancy reported in the model file." # _item.name "_pdbx_dcc_density.occupancy_min" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.occupancy_max _item_description.description " The maximum occupancy reported in the model file." # _item.name "_pdbx_dcc_density.occupancy_max" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.occupancy_mean _item_description.description " The averaged occupancy reported in the model file." # _item.name "_pdbx_dcc_density.occupancy_mean" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Biso_min _item_description.description " The minimum isotropic B factor reported in the model file." # _item.name "_pdbx_dcc_density.Biso_min" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Biso_max _item_description.description " The maximum isotropic B factor reported in the model file." # _item.name "_pdbx_dcc_density.Biso_max" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Biso_mean _item_description.description ; The occupancy weighted mean isotropic B factor reported in the model file. ; # _item.name "_pdbx_dcc_density.Biso_mean" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.B_wilson _item_description.description ; The estimated B factor from the structure factor file by the Wilson plot (from Xtriage). ; # _item.name "_pdbx_dcc_density.B_wilson" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.B_wilson_scale _item_description.description ; The scale factor for calculating the B factor by the Wilson plot (from Xtriage). ; # _item.name "_pdbx_dcc_density.B_wilson_scale" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.mean_I2_over_mean_I_square _item_description.description ; Value of /^2 calculated by Xtriage using acentric reflections.(untwinned: 2.000; perfect twin 1.500). ; # _item.name "_pdbx_dcc_density.mean_I2_over_mean_I_square" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.mean_F_square_over_mean_F2 _item_description.description ; Value of ^2/ calculated by Xtriage using acentric reflections.(untwinned: 0.785; perfect twin 0.885). ; # _item.name "_pdbx_dcc_density.mean_F_square_over_mean_F2" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.mean_E2_1_abs _item_description.description ; Value of <|E^2 - 1|> calculated by Xtriage using acentric reflections.(untwinned: 0.736; perfect twin 0.541). ; # _item.name "_pdbx_dcc_density.mean_E2_1_abs" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Padilla-Yeates_L_mean _item_description.description ; Value of <|L|> calculated by Xtriage using acentric reflections. (untwinned: 0.500; perfect twin: 0.375). ; # _item.name "_pdbx_dcc_density.Padilla-Yeates_L_mean" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Padilla-Yeates_L2_mean _item_description.description ; Value of calculated by Xtriage using acentric reflections. (untwinned: 0.333; perfect twin: 0.200). ; # _item.name "_pdbx_dcc_density.Padilla-Yeates_L2_mean" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Padilla-Yeates_L2_mean_pointless _item_description.description ; Value of calculated by Pointless using acentric reflections. (untwinned: 0.333; perfect twin: 0.200). ; # _item.name "_pdbx_dcc_density.Padilla-Yeates_L2_mean_pointless" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Z_score_L_test _item_description.description ; Multivariate Z score for the L-test calculated by Xtriage using acentric reflections. It is a quality measure of the given spread in intensities. Good to reasonable data are expected to have a Z score lower than 3.5. ; # _item.name "_pdbx_dcc_density.Z_score_L_test" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.twin_type _item_description.description ; Type of twin (merohedral,Pseudo-merohedral or non-merohedral) determined by Xtriage. ; # _item.name "_pdbx_dcc_density.twin_type" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.twin_operator_xtriage _item_description.description " A list of the twin operators determined by Xtriage." # _item.name "_pdbx_dcc_density.twin_operator_xtriage" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_dcc_density.twin_fraction_xtriage _item_description.description " The twin fraction determined by Xtriage." # _item.name "_pdbx_dcc_density.twin_fraction_xtriage" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.twin_Rfactor _item_description.description ; The Rfactor calculated by Xtriage using the twin operator related data. (Smaller values indicate twins). ; # _item.name "_pdbx_dcc_density.twin_Rfactor" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.I_over_sigI_resh _item_description.description " The at the highest resolution bin calculated by Xtriage." # _item.name "_pdbx_dcc_density.I_over_sigI_resh" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.I_over_sigI_diff _item_description.description ; The difference of the in the last two points of the plot of vs resolution (expected to be negative). ; # _item.name "_pdbx_dcc_density.I_over_sigI_diff" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.I_over_sigI_mean _item_description.description " The overall mean value of for the reflections." # _item.name "_pdbx_dcc_density.I_over_sigI_mean" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.ice_ring _item_description.description ; Boolean whether ice ring exists (Y) or not (N) as determined by Xtriage. ; # _item.name "_pdbx_dcc_density.ice_ring" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.anisotropy _item_description.description ; The anisotropy ( [MaxAnisoB-MinAnisoB]/[MaxAnisoB] ) calculated by Xtriage. ; # _item.name "_pdbx_dcc_density.anisotropy" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Z-score _item_description.description ; Z-scores are computed (by Xtriage) on the basis of a Bernoulli model assuming independence of weak reflections with respect to anisotropy. ; # _item.name "_pdbx_dcc_density.Z-score" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.prob_peak_value _item_description.description ; The probability to tell the existence of translational pseudo symmetry. p_values smaller than 0.05 (1e-3) might indicate weak (strong) translational pseudo symmetry (by Xtriage). ; # _item.name "_pdbx_dcc_density.prob_peak_value" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.translational_pseudo_symmetry _item_description.description ; Boolean whether translational pseudo symmetry exist (Y) or not (N) as determined by Xtriage. ; # _item.name "_pdbx_dcc_density.translational_pseudo_symmetry" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.wavelength _item_description.description " The wavelength reported from the model file." # _item.name "_pdbx_dcc_density.wavelength" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.B_solvent _item_description.description ; One of the scale factors used in the bulk solvent correction (from REFMAC). ; # _item.name "_pdbx_dcc_density.B_solvent" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.K_solvent _item_description.description ; One of the scale factors used in the bulk solvent correction (from REFMAC). ; # _item.name "_pdbx_dcc_density.K_solvent" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.TLS_refinement_reported _item_description.description " Whether TLS was used in refinement. Y for yes, and N for no." # _item.name "_pdbx_dcc_density.TLS_refinement_reported" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.partial_B_value_correction_attempted _item_description.description ; Whether attempt to convert the partial to full B factors before validation. ; # _item.name "_pdbx_dcc_density.partial_B_value_correction_attempted" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.partial_B_value_correction_success _item_description.description ; Whether the conversion of partial B to full B factor is successful (Y) or not (N). ; # _item.name "_pdbx_dcc_density.partial_B_value_correction_success" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.reflection_status_archived _item_description.description " Whether the status is of reflection is archived (Y) or not (N)." # _item.name "_pdbx_dcc_density.reflection_status_archived" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.reflection_status_used _item_description.description " Whether the status of the reflection is used (Y) or not (N)." # _item.name "_pdbx_dcc_density.reflection_status_used" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.iso_B_value_type _item_description.description " The type of B factors (partial or full) for the residue." # _item.name "_pdbx_dcc_density.iso_B_value_type" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.reflns_twin _item_description.description " Boolean (Y/N) whether the twin is reported." # _item.name "_pdbx_dcc_density.reflns_twin" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.twin_by_xtriage _item_description.description " Boolean (Y/N) whether twin is detected by Xtriage." # _item.name "_pdbx_dcc_density.twin_by_xtriage" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.twin_operator _item_description.description " Twin operators determined by REFMAC." # _item.name "_pdbx_dcc_density.twin_operator" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.twin_fraction _item_description.description " Twin fractions determined by REFMAC." # _item.name "_pdbx_dcc_density.twin_fraction" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density.tls_group_number _item_description.description " Number of TLS groups used in refinement." # _item.name "_pdbx_dcc_density.tls_group_number" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.ncs_group_number _item_description.description " Number of NCS groups used in refinement." # _item.name "_pdbx_dcc_density.ncs_group_number" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.mtrix_number _item_description.description " Number of matrix for the NCS groups used in refinement." # _item.name "_pdbx_dcc_density.mtrix_number" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.Matthew_coeff _item_description.description " The Matthew coefficient." # _item.name "_pdbx_dcc_density.Matthew_coeff" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.solvent_content _item_description.description " The solvent content." # _item.name "_pdbx_dcc_density.solvent_content" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Cruickshank_dpi_xyz _item_description.description " The DPI on the model determined by REFMAC." # _item.name "_pdbx_dcc_density.Cruickshank_dpi_xyz" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.dpi_free_R _item_description.description " The DPI calculated based on the free set, determined by REFMAC." # _item.name "_pdbx_dcc_density.dpi_free_R" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.fom _item_description.description " The mean figure of merit after refinement." # _item.name "_pdbx_dcc_density.fom" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.correlation_overall _item_description.description " The overall electron density correlation coefficient." # _item.name "_pdbx_dcc_density.correlation_overall" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.real_space_R_overall _item_description.description " The overall real space R factor." # _item.name "_pdbx_dcc_density.real_space_R_overall" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.mFo-DFc-3sigma_positive _item_description.description " The number of electron density positive peaks larger than 3 sigma." # _item.name "_pdbx_dcc_density.mFo-DFc-3sigma_positive" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.mFo-DFc-6sigma_positive _item_description.description " The number of electron density positive peaks larger than 6 sigma." # _item.name "_pdbx_dcc_density.mFo-DFc-6sigma_positive" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.mFo-DFc-3sigma_negative _item_description.description " The number of electron density negative peaks less than 3 sigma." # _item.name "_pdbx_dcc_density.mFo-DFc-3sigma_negative" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.mFo-DFc-6sigma_negative _item_description.description " The number of electron density negative peaks less than 6 sigma." # _item.name "_pdbx_dcc_density.mFo-DFc-6sigma_negative" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density.Bmean-Bwilson _item_description.description ; The difference between the isotropic B factor and the Bfators from Wilson plot. ; # _item.name "_pdbx_dcc_density.Bmean-Bwilson" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.Rfree-Rwork _item_description.description " The difference between reported Rfree and reported Rwork." # _item.name "_pdbx_dcc_density.Rfree-Rwork" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density.error _item_description.description " Details of any error or warning messages." # _item.name "_pdbx_dcc_density.error" _item.category_id pdbx_dcc_density _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_dcc_geometry _category.description ; Data items in the category record the overall deviations about geometry (such as bond length, angle, dihedral, chirality, planarity). These data are calculated with the phenix module model_vs_data. ; _category.id pdbx_dcc_geometry _category.mandatory_code no # _category_key.name "_pdbx_dcc_geometry.pdbid" # loop_ _category_group.id inclusive_group dcc_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_dcc_geometry # save_ # save__pdbx_dcc_geometry.pdbid _item_description.description " The PDB id code." # _item.name "_pdbx_dcc_geometry.pdbid" _item.category_id pdbx_dcc_geometry _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_dcc_geometry.Ramachandran_outlier_percent _item_description.description " Percentage of outliers in Ramachandran plot." # _item.name "_pdbx_dcc_geometry.Ramachandran_outlier_percent" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.Ramachandran_outlier_number _item_description.description " Number of outliers in Ramachandran plot." # _item.name "_pdbx_dcc_geometry.Ramachandran_outlier_number" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_geometry.Ramachandran_allowed_percent _item_description.description " Percentage of allowed residues in Ramachandran plot." # _item.name "_pdbx_dcc_geometry.Ramachandran_allowed_percent" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.Ramachandran_allowed_number _item_description.description " Number of allowed residues in Ramachandran plot." # _item.name "_pdbx_dcc_geometry.Ramachandran_allowed_number" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_geometry.Ramachandran_favored_percent _item_description.description " Percentage of favored residues in Ramachandran plot." # _item.name "_pdbx_dcc_geometry.Ramachandran_favored_percent" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.Ramachandran_favored_number _item_description.description " Number of favored residues in Ramachandran plot." # _item.name "_pdbx_dcc_geometry.Ramachandran_favored_number" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_geometry.rotamer_outliers_percent _item_description.description " Percentage of rotamer outliers." # _item.name "_pdbx_dcc_geometry.rotamer_outliers_percent" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.rotamer_outliers_number _item_description.description " Number of rotamer outliers." # _item.name "_pdbx_dcc_geometry.rotamer_outliers_number" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_geometry.cbeta_deviations _item_description.description " Number of Cbeta deviations >0.25A." # _item.name "_pdbx_dcc_geometry.cbeta_deviations" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_geometry.all_atom_clashscore _item_description.description ; All atom score is determined by steric overlaps >0.4A per 1000 atoms. ; # _item.name "_pdbx_dcc_geometry.all_atom_clashscore" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.overall_score _item_description.description " The overall score for the geometry (the smaller the better)." # _item.name "_pdbx_dcc_geometry.overall_score" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.bond_overall_rms _item_description.description " The overall root mean square deviation for bond lengths (all atoms)." # _item.name "_pdbx_dcc_geometry.bond_overall_rms" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.bond_overall_max _item_description.description " The maximum root mean square deviation for bond lengths (all atoms)." # _item.name "_pdbx_dcc_geometry.bond_overall_max" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.bond_ligand_rms _item_description.description " The overall root mean square deviation for bond lengths (ligand only)." # _item.name "_pdbx_dcc_geometry.bond_ligand_rms" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.bond_ligand_max _item_description.description " The maximum root mean square deviation for bond lengths (ligand only)." # _item.name "_pdbx_dcc_geometry.bond_ligand_max" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.angle_overall_rms _item_description.description " The overall root mean square deviation for bond angles (all atoms)." # _item.name "_pdbx_dcc_geometry.angle_overall_rms" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.angle_overall_max _item_description.description " The maximum root mean square deviation for bond angles (all atoms)." # _item.name "_pdbx_dcc_geometry.angle_overall_max" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.angle_ligand_rms _item_description.description " The overall root mean square deviation for bond angles (ligand only)." # _item.name "_pdbx_dcc_geometry.angle_ligand_rms" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.angle_ligand_max _item_description.description " The maximum root mean square deviation for bond angles (ligand only)." # _item.name "_pdbx_dcc_geometry.angle_ligand_max" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.dihedral_overall_rms _item_description.description " The overall root mean square deviation for dihedrals (all atoms)." # _item.name "_pdbx_dcc_geometry.dihedral_overall_rms" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.dihedral_overall_max _item_description.description " The maximum root mean square deviation for dihedrals (all atoms)." # _item.name "_pdbx_dcc_geometry.dihedral_overall_max" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.chirality_overall_rms _item_description.description " The overall root mean square deviation for chirality (all atoms)." # _item.name "_pdbx_dcc_geometry.chirality_overall_rms" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.chirality_overall_max _item_description.description " The maximum root mean square deviation for chirality (all atoms)." # _item.name "_pdbx_dcc_geometry.chirality_overall_max" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.planarity_overall_rms _item_description.description " The overall root mean square deviation for planarity (all atoms)." # _item.name "_pdbx_dcc_geometry.planarity_overall_rms" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.planarity_overall_max _item_description.description " The maximum root mean square deviation for planarity (all atoms)." # _item.name "_pdbx_dcc_geometry.planarity_overall_max" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_geometry.non-bonded_rms _item_description.description " The overall on-bonded distance (all atoms)." # _item.name "_pdbx_dcc_geometry.non-bonded_rms" _item.category_id pdbx_dcc_geometry _item.mandatory_code no # _item_type.code float # save_ # save_pdbx_dcc_density_corr _category.description ; Data items in the category record calculated metrics from various programs (such as phenix, refmac, cns, sfcheck). ; _category.id pdbx_dcc_density_corr _category.mandatory_code no # _category_key.name "_pdbx_dcc_density_corr.ordinal" # loop_ _category_group.id inclusive_group dcc_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_dcc_density_corr # save_ # save__pdbx_dcc_density_corr.ordinal _item_description.description " The ordered number in the output list." # _item.name "_pdbx_dcc_density_corr.ordinal" _item.category_id pdbx_dcc_density_corr _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_dcc_density_corr.program _item_description.description " The program used to calculate the metrics in this category." # _item.name "_pdbx_dcc_density_corr.program" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_dcc_density_corr.ls_d_res_high _item_description.description ; The highest resolution limit in calculating the metrics in this category. ; # _item.name "_pdbx_dcc_density_corr.ls_d_res_high" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.ls_d_res_low _item_description.description ; The lowest resolution limit in calculating the metrics in this category. ; # _item.name "_pdbx_dcc_density_corr.ls_d_res_low" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.ls_R_factor_R_all _item_description.description " The calculated Rfactor using all the data." # _item.name "_pdbx_dcc_density_corr.ls_R_factor_R_all" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.ls_R_factor_R_work _item_description.description " The calculated Rfactor using the working set data." # _item.name "_pdbx_dcc_density_corr.ls_R_factor_R_work" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.ls_R_factor_R_free _item_description.description " The calculated Rfree using the test set data." # _item.name "_pdbx_dcc_density_corr.ls_R_factor_R_free" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.ls_number_reflns_obs _item_description.description " The number of unique reflections (work+test sets)." # _item.name "_pdbx_dcc_density_corr.ls_number_reflns_obs" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density_corr.ls_percent_reflns_obs _item_description.description " The percentage of unique reflections (work+test sets)." # _item.name "_pdbx_dcc_density_corr.ls_percent_reflns_obs" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.ls_number_reflns_R_free _item_description.description " The number of reflections for the test set only." # _item.name "_pdbx_dcc_density_corr.ls_number_reflns_R_free" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_dcc_density_corr.correlation_coeff_Fo_to_Fc _item_description.description ; The correlations between the observed and calculated structure factors. ; # _item.name "_pdbx_dcc_density_corr.correlation_coeff_Fo_to_Fc" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.real_space_R _item_description.description " The overall real space R factor." # _item.name "_pdbx_dcc_density_corr.real_space_R" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.correlation _item_description.description " The overall real space density correlation coefficient." # _item.name "_pdbx_dcc_density_corr.correlation" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_density_corr.details _item_description.description " Any additional details of the calculations." # _item.name "_pdbx_dcc_density_corr.details" _item.category_id pdbx_dcc_density_corr _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_dcc_map _category.description ; Data items in the category record residual map properties such as Real Space electron density Correlation Coefficient (RSCC), real space R factors (RSR) and the Zscores for each residue, the main/side chains. ; _category.id pdbx_dcc_map _category.mandatory_code no # _category_key.name "_pdbx_dcc_map.id" # loop_ _category_group.id inclusive_group dcc_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_dcc_map # save_ # save__pdbx_dcc_map.id _item_description.description " The ordered number of residue in the output list." # _item.name "_pdbx_dcc_map.id" _item.category_id pdbx_dcc_map _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_dcc_map.model_id _item_description.description " The component model identifier for this analysis." # _item.name "_pdbx_dcc_map.model_id" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_map.pdb_id _item_description.description " The PDB id code (four characters)." # _item.name "_pdbx_dcc_map.pdb_id" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_map.auth_asym_id _item_description.description " The author provided chain id." # _item.name "_pdbx_dcc_map.auth_asym_id" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_map.auth_comp_id _item_description.description " The author provided compound ID (residue name)." # _item.name "_pdbx_dcc_map.auth_comp_id" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_map.auth_seq_id _item_description.description " The author provided residue number." # _item.name "_pdbx_dcc_map.auth_seq_id" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_map.label_alt_id _item_description.description " Author provided alternate location identifier." # _item.name "_pdbx_dcc_map.label_alt_id" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_map.label_ins_code _item_description.description " The PDB insertion code." # _item.name "_pdbx_dcc_map.label_ins_code" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_dcc_map.RSCC _item_description.description ; The Real Space electron density Correlation Coefficient for the residue. It is defined as RSCC=(-)/[sqrt(-**2)*sqrt(-**2)] where x is the observed density from the (2mFo-DFc) map and y is the calculated density from the Fc map ; # _item.name "_pdbx_dcc_map.RSCC" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSR _item_description.description ; The Real space Rfactor (RSR) for the residue. It is defined as RSR=sum(|x-y|/x+y|) which is the summation over all grid points around the residue, where x is the observed density from the (2mFo-DFc) map and y is the calculated density from the Fc map. ; # _item.name "_pdbx_dcc_map.RSR" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.weighted_RSR _item_description.description " The weighted Real Space Rfactor (defined as RSR/RSCC) for the residue." # _item.name "_pdbx_dcc_map.weighted_RSR" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSRZ _item_description.description ; Zscore of the Real Space Rfactor (RSRZ) for the residue. It is defined as (RSR-)/sigma_RSR, where and sigma_RSR are for the whole map, RSR is for the residue. ; # _item.name "_pdbx_dcc_map.RSRZ" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.weighted_RSRZ _item_description.description ; Zscore of weighted Real Space Rfactor for the residue. It is defined as (wRSR-)/sigma_wRSR, where and sigma_wRSR are for the whole map, wRSR is for the residue. ; # _item.name "_pdbx_dcc_map.weighted_RSRZ" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.Biso_mean _item_description.description ; The occupancy weighted average isotropic B factors for the residue. It is defined as (SUM B*Q)/(SUM Q), where B is the isotropic B factor for each atom and Q is the occupancy. ; # _item.name "_pdbx_dcc_map.Biso_mean" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.occupancy_mean _item_description.description " The averaged occupancy for the residue." # _item.name "_pdbx_dcc_map.occupancy_mean" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSCC_main_chain _item_description.description " The Real Space electron density Correlation Coefficient for the main chain atoms." # _item.name "_pdbx_dcc_map.RSCC_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSR_main_chain _item_description.description " The Real space Rfactor (RSR) for the main chain atoms." # _item.name "_pdbx_dcc_map.RSR_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.wRSR_main_chain _item_description.description " The weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms." # _item.name "_pdbx_dcc_map.wRSR_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSRZ_main_chain _item_description.description " Zscore of the Real Space Rfactor (RSRZ) for the main chain atoms." # _item.name "_pdbx_dcc_map.RSRZ_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.wRSRZ_main_chain _item_description.description " Zscore of weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms." # _item.name "_pdbx_dcc_map.wRSRZ_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.Biso_mean_main_chain _item_description.description " The occupancy weighted average isotropic B factors for the main chain atoms." # _item.name "_pdbx_dcc_map.Biso_mean_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.occupancy_mean_main_chain _item_description.description " The averaged occupancy forthe main chain atoms." # _item.name "_pdbx_dcc_map.occupancy_mean_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSCC_side_chain _item_description.description " The Real Space electron density Correlation Coefficient for the side chain atoms." # _item.name "_pdbx_dcc_map.RSCC_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSR_side_chain _item_description.description " The Real space Rfactor (RSR) for the side chain atoms." # _item.name "_pdbx_dcc_map.RSR_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.wRSR_side_chain _item_description.description " The weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms." # _item.name "_pdbx_dcc_map.wRSR_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSRZ_side_chain _item_description.description " Zscore of the Real Space Rfactor (RSRZ) for the side chain atoms." # _item.name "_pdbx_dcc_map.RSRZ_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.wRSRZ_side_chain _item_description.description " Zscore of weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms." # _item.name "_pdbx_dcc_map.wRSRZ_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.Biso_mean_side_chain _item_description.description " The occupancy weighted average isotropic B factors for the side chain atoms." # _item.name "_pdbx_dcc_map.Biso_mean_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.occupancy_mean_side_chain _item_description.description " The averaged occupancy forthe side chain atoms." # _item.name "_pdbx_dcc_map.occupancy_mean_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSCC_phosphate_group _item_description.description " The Real Space electron density Correlation Coefficient for the phosphate atoms." # _item.name "_pdbx_dcc_map.RSCC_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSR_phosphate_group _item_description.description " The Real space Rfactor (RSR) for the phosphate atoms." # _item.name "_pdbx_dcc_map.RSR_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.wRSR_phosphate_group _item_description.description " The weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms." # _item.name "_pdbx_dcc_map.wRSR_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSRZ_phosphate_group _item_description.description " Zscore of the Real Space Rfactor (RSRZ) for the phosphate atoms." # _item.name "_pdbx_dcc_map.RSRZ_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.wRSRZ_phosphate_group _item_description.description " Zscore of weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms." # _item.name "_pdbx_dcc_map.wRSRZ_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.Biso_mean_phosphate_group _item_description.description " The occupancy weighted average isotropic B factors for the phosphate atoms." # _item.name "_pdbx_dcc_map.Biso_mean_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.occupancy_mean_phosphate_group _item_description.description " The averaged occupancy forthe phosphate atoms." # _item.name "_pdbx_dcc_map.occupancy_mean_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.shift _item_description.description ; Defined in sfcheck (displacement/sigma_of_displacement). Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. ; # _item.name "_pdbx_dcc_map.shift" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.shift_main_chain _item_description.description " The same as _pdbx_dcc_map.density_shift, but it is for main chain." # _item.name "_pdbx_dcc_map.shift_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.shift_side_chain _item_description.description " The same as _pdbx_dcc_map.density_shift, but it is for side chain." # _item.name "_pdbx_dcc_map.shift_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.density_connectivity _item_description.description ; Defined in sfcheck. It is the product of the (2Fobs-Fcal) electron density values for the backbone atoms N, CA and C, and in the case of RNA/DNA, for P, O5', C5', C3', O3'. Low values of this index indicate breaks in the backbone electron density which may be due to flexibility of the chain or incorrect tracing. ; # _item.name "_pdbx_dcc_map.density_connectivity" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.density_index_main_chain _item_description.description ; Defined in sfcheck. It is the mean density of the main chain atoms divided by the mean density of the map. ; # _item.name "_pdbx_dcc_map.density_index_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.density_index_side_chain _item_description.description ; Defined in sfcheck. It is the mean density of the side chain atoms divided by the mean density of the map. ; # _item.name "_pdbx_dcc_map.density_index_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZD _item_description.description ; The real space difference density Z score (defined as Delta_rho/sigma(Delta_rho)) from Tickle (2012). It is related to the model accuracy. RSZD>3, significant extra positive density around the residue; RSZD<-3, significant extra negative density around the residue. ; # _item.name "_pdbx_dcc_map.RSZD" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZO _item_description.description ; The real space observed density Z score (defined as /sigma(Delta_rho)) from Tickle (2012). It is related to the model precision (B factors). Small or large value means weak or strong density for the residue. ; # _item.name "_pdbx_dcc_map.RSZO" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZO_Zscore _item_description.description " The Zscore of RSZO (or the Zscore of /sigma(Delta_rho))." # _item.name "_pdbx_dcc_map.RSZO_Zscore" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.LLDF _item_description.description ; It is the Ligand Local Density Function defined as the (_local - RsR_Ligand)/sigma_RsR, where _local is the mean RSR of polymer residues in 5 angstroms (including the crystallographic symmetry) surrounding the ligand, and sigma_RsR is sigma value calculated from the surrounding residues. ; # _item.name "_pdbx_dcc_map.LLDF" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZD_main_chain _item_description.description " The same as _pdbx_dcc_map.RSZD, use for the main chain atoms." # _item.name "_pdbx_dcc_map.RSZD_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZO_main_chain _item_description.description " The same as _pdbx_dcc_map.RSZO, use for the main chain atoms." # _item.name "_pdbx_dcc_map.RSZO_main_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZD_side_chain _item_description.description " The same as _pdbx_dcc_map.RSZD, use for the side chain atoms." # _item.name "_pdbx_dcc_map.RSZD_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZO_side_chain _item_description.description " The same as _pdbx_dcc_map.RSZO, use for the side chain atoms." # _item.name "_pdbx_dcc_map.RSZO_side_chain" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZD_phosphate_group _item_description.description ; The same as _pdbx_dcc_map.RSZD, use for the phosphate atoms of nucleic acids. ; # _item.name "_pdbx_dcc_map.RSZD_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.RSZO_phosphate_group _item_description.description ; The same as _pdbx_dcc_map.RSZO, use for the phosphate atoms of nucleic acids. ; # _item.name "_pdbx_dcc_map.RSZO_phosphate_group" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_dcc_map.quality_indicator _item_description.description ; The value indicates any problems with this group of atoms. If given as 'd', it means there is problem of local model accuracy. If given as 'w', it means weak density (there is problem of local model precision). If given as 'dw', both then problems exist. ; # _item.name "_pdbx_dcc_map.quality_indicator" _item.category_id pdbx_dcc_map _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_deposit_group _category.description ; Data items in the pdbx_deposit_group category provide identifiers and related information for groups of entries deposited in a collection. ; _category.id pdbx_deposit_group _category.mandatory_code no # _category_key.name "_pdbx_deposit_group.group_id" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 - Deposition collection ; _category_examples.case ; _pdbx_deposit_group.group_id B_0000000001 ; # save_ # save__pdbx_deposit_group.group_id _item_description.description " A unique identifier for a group of entries deposited as a collection." # _item.name "_pdbx_deposit_group.group_id" _item.category_id pdbx_deposit_group _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_deposit_group.group_title _item_description.description " A title to describe the group of entries deposited in the collection." # _item.name "_pdbx_deposit_group.group_title" _item.category_id pdbx_deposit_group _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_deposit_group.group_description _item_description.description " A description of the contents of entries in the collection." # _item.name "_pdbx_deposit_group.group_description" _item.category_id pdbx_deposit_group _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_deposit_group.group_type _item_description.description " Text to describe a grouping of entries in multiple collections" # _item.name "_pdbx_deposit_group.group_type" _item.category_id pdbx_deposit_group _item.mandatory_code no # _item_type.code text # loop_ _item_enumeration.value _item_enumeration.detail "changed state" . "ground state" . undefined . # save_ # save_pdbx_deposit_group_index _category.description ; Data items in the pdbx_deposit_group_index category provides details about the individual data files in the collection of deposited entries. ; _category.id pdbx_deposit_group_index _category.mandatory_code no # loop_ _category_key.name "_pdbx_deposit_group_index.group_id" "_pdbx_deposit_group_index.ordinal_id" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 - Deposition collection ; _category_examples.case ; loop_ _pdbx_deposit_group_index.ordinal_id _pdbx_deposit_group_index.group_id _pdbx_deposit_group_index.dep_set_id _pdbx_deposit_group_index.pdb_id_code _pdbx_deposit_group_index.group_file_name _pdbx_deposit_group_index.group_file_timestamp _pdbx_deposit_group_index.auth_file_label _pdbx_deposit_group_index.auth_file_content_type _pdbx_deposit_group_index.auth_file_format_type _pdbx_deposit_group_index.auth_file_name _pdbx_deposit_group_index.auth_file_size 1 B_1000000001 D_2000000001 1ABC myset.tar.gz 2016-01-02:10:02 model1 model cif model-file-1.cif 4000002 2 B_1000000001 D_2000000001 1ABC myset.tar.gz 2016-01-02:10:02 sf1 'structure factors' cif sf-file-1.cif 53000022 ; # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_deposit_group_index # save_ # save__pdbx_deposit_group_index.group_id _item_description.description " A unique identifier for a group of entries deposited as a collection." # _item.name "_pdbx_deposit_group_index.group_id" _item.category_id pdbx_deposit_group_index _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_deposit_group_index.group_id" _item_linked.parent_name "_pdbx_deposit_group.group_id" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.group_id" # save_ # save__pdbx_deposit_group_index.ordinal_id _item_description.description " A unique identifier for the index entry within the deposition group." # _item.name "_pdbx_deposit_group_index.ordinal_id" _item.category_id pdbx_deposit_group_index _item.mandatory_code yes # _item_type.code int # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.ordinal_id" # save_ # save__pdbx_deposit_group_index.dep_set_id _item_description.description " An internal identifier for a deposited data set." # _item.name "_pdbx_deposit_group_index.dep_set_id" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.dep_set_id" # save_ # save__pdbx_deposit_group_index.pdb_id_code _item_description.description " A PDB accession code." # _item.name "_pdbx_deposit_group_index.pdb_id_code" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code code # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.pdb_id_code" # save_ # save__pdbx_deposit_group_index.group_file_name _item_description.description " A file name of the group of collected structures." # _item.name "_pdbx_deposit_group_index.group_file_name" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code code # _item_examples.case big-set.tar.gz # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.group_file_name" # save_ # save__pdbx_deposit_group_index.group_file_timestamp _item_description.description " A file timestamp of the group of collected structures." # _item.name "_pdbx_deposit_group_index.group_file_timestamp" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code yyyy-mm-dd:hh:mm # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.group_file_timestamp" # save_ # save__pdbx_deposit_group_index.auth_file_label _item_description.description " A contributor label for this data file within the collection." # _item.name "_pdbx_deposit_group_index.auth_file_label" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code line # _item_examples.case file1 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_label" # save_ # save__pdbx_deposit_group_index.auth_file_content_type _item_description.description " The data content type for this data file within the collection." # _item.name "_pdbx_deposit_group_index.auth_file_content_type" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code line # _item_examples.case model # loop_ _item_enumeration.value _item_enumeration.detail model "coordinate model" "structure factors" "structure factor amplitudes or intensities" # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_content_type" # save_ # save__pdbx_deposit_group_index.auth_file_format_type _item_description.description " The data format for this data file within the collection." # _item.name "_pdbx_deposit_group_index.auth_file_format_type" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code code # _item_examples.case mmcif # _item_enumeration.value cif _item_enumeration.detail PDBx/mmCIF # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_format_type" # save_ # save__pdbx_deposit_group_index.auth_file_name _item_description.description " The file name for this data file within the collection." # _item.name "_pdbx_deposit_group_index.auth_file_name" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code line # _item_examples.case file-1.cif # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_name" # save_ # save__pdbx_deposit_group_index.auth_file_size _item_description.description " The file size (bytes) for this data file within the collection." # _item.name "_pdbx_deposit_group_index.auth_file_size" _item.category_id pdbx_deposit_group_index _item.mandatory_code no # _item_type.code int # _item_examples.case 15000232 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_deposit_group_index.auth_file_size" # save_ # save_pdbx_struct_assembly_auth_evidence _category.description ; Provides author supplied evidentiary support for assemblies in pdbx_struct_assembly. ; _category.id pdbx_struct_assembly_auth_evidence _category.mandatory_code no # loop_ _category_key.name "_pdbx_struct_assembly_auth_evidence.id" "_pdbx_struct_assembly_auth_evidence.assembly_id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_assembly_auth_evidence.id _pdbx_struct_assembly_auth_evidence.assembly_id _pdbx_struct_assembly_auth_evidence.experimental_support _pdbx_struct_assembly_auth_evidence.details 1 1 'cross-linking' . 2 1 'gel filtration' 'Elutes as a dimer' 3 2 'cross-linking' . ; # save_ # save__pdbx_struct_assembly_auth_evidence.id _item_description.description " Identifies a unique record in pdbx_struct_assembly_auth_evidence." # _item.name "_pdbx_struct_assembly_auth_evidence.id" _item.category_id pdbx_struct_assembly_auth_evidence _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_struct_assembly_auth_evidence.assembly_id _item_description.description " This item references an assembly in pdbx_struct_assembly" # _item.name "_pdbx_struct_assembly_auth_evidence.assembly_id" _item.category_id pdbx_struct_assembly_auth_evidence _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_struct_assembly_auth_evidence.assembly_id" _item_linked.parent_name "_pdbx_struct_assembly.id" # save_ # save__pdbx_struct_assembly_auth_evidence.experimental_support _item_description.description " Provides the experimental method to determine the state of this assembly" # _item.name "_pdbx_struct_assembly_auth_evidence.experimental_support" _item.category_id pdbx_struct_assembly_auth_evidence _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "gel filtration" "light scattering" homology "equilibrium centrifugation" "mass spectrometry" SAXS immunoprecipitation "isothermal titration calorimetry" cross-linking "native gel electrophoresis" microscopy "assay for oligomerization" "scanning transmission electron microscopy" "surface plasmon resonance" "fluorescence resonance energy transfer" "NMR relaxation study" "NMR Distance Restraints" "electron microscopy" none # save_ # save__pdbx_struct_assembly_auth_evidence.details _item_description.description " Provides any additional information regarding the evidence of this assembly" # _item.name "_pdbx_struct_assembly_auth_evidence.details" _item.category_id pdbx_struct_assembly_auth_evidence _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code text # save_ # save_pdbx_struct_assembly_auth_classification _category.description ; Provides reason a particular assembly in pdbx_struct_assembly is of interest. ; _category.id pdbx_struct_assembly_auth_classification _category.mandatory_code no # _category_key.name "_pdbx_struct_assembly_auth_classification.assembly_id" # loop_ _category_group.id inclusive_group struct_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_struct_assembly_auth_classification.assembly_id _pdbx_struct_assembly_auth_classification.reason_for_interest 1 'biologically relevant' 2 designed ; # save_ # save__pdbx_struct_assembly_auth_classification.assembly_id _item_description.description " This item references an assembly in pdbx_struct_assembly" # _item.name "_pdbx_struct_assembly_auth_classification.assembly_id" _item.category_id pdbx_struct_assembly_auth_classification _item.mandatory_code yes # _item_type.code line # _item_linked.child_name "_pdbx_struct_assembly_auth_classification.assembly_id" _item_linked.parent_name "_pdbx_struct_assembly.id" # save_ # save__pdbx_struct_assembly_auth_classification.reason_for_interest _item_description.description " Provides the reason that a particular assembly is being studied" # _item.name "_pdbx_struct_assembly_auth_classification.reason_for_interest" _item.category_id pdbx_struct_assembly_auth_classification _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "biologically relevant" "crystal packing" designed undetermined # save_ # save__pdbx_phasing_MR.d_res_high_fit _item_description.description ; The highest resolution limit used for rigid body refinement after molecular replacement (MR) solution. ; # _item.name "_pdbx_phasing_MR.d_res_high_fit" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_phasing_MR.d_res_high_fit" # save_ # save__pdbx_phasing_MR.d_res_low_fit _item_description.description ; The lowest resolution limit used for rigid body refinement after molecular replacement (MR) solution. ; # _item.name "_pdbx_phasing_MR.d_res_low_fit" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_phasing_MR.d_res_low_fit" # save_ # save__pdbx_phasing_MR.zscore_rotation _item_description.description ; It is computed by comparing the LLG values from the rotation search with LLG values for a set of random rotations. The mean and the RMS deviation from the mean are computed from the random set, then the Z-score for a search peak is defined as its LLG minus the mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing the boundaries of molecular replacement with maximum likelihood." Acta Cryst. D57, 1373-1382 ; # _item.name "_pdbx_phasing_MR.zscore_rotation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_phasing_MR.zscore_rotation" # save_ # save__pdbx_phasing_MR.LL_gain_rotation _item_description.description ; The log-likelihood gain after rotation. Read, R.J. (2001). "Pushing the boundaries of molecular replacement with maximum likelihood." Acta Cryst. D57, 1373-1382 ; # _item.name "_pdbx_phasing_MR.LL_gain_rotation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_phasing_MR.LL_gain_rotation" # save_ # save__pdbx_phasing_MR.zscore_translation _item_description.description ; It is computed by comparing the LLG values from the translation search with LLG values for a set of random translations. The mean and the RMS deviation from the mean are computed from the random set, then the Z-score for a search peak is defined as its LLG minus the mean, all divided by the RMS deviation. Read, R.J. (2001). "Pushing the boundaries of molecular replacement with maximum likelihood." Acta Cryst. D57, 1373-1382 ; # _item.name "_pdbx_phasing_MR.zscore_translation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_phasing_MR.zscore_translation" # save_ # save__pdbx_phasing_MR.LL_gain_translation _item_description.description ; The log-likelihood gain after translation. Read, R.J. (2001). "Pushing the boundaries of molecular replacement with maximum likelihood." Acta Cryst. D57, 1373-1382 ; # _item.name "_pdbx_phasing_MR.LL_gain_translation" _item.category_id pdbx_phasing_MR _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_phasing_MR.LL_gain_translation" # save_ # save__reflns_shell.pdbx_number_anomalous _item_description.description ; This item is a duplicate of _reflns_shell.number_unique_all, but only for the observed Friedel pairs. ; # _item.name "_reflns_shell.pdbx_number_anomalous" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code int # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns_shell.pdbx_number_anomalous" # save_ # save__reflns_shell.pdbx_Rrim_I_all_anomalous _item_description.description ; This item is the duplicate of _reflns_shell.pdbx_Rrim_I_all, but is limited to observed Friedel pairs. ; # _item.name "_reflns_shell.pdbx_Rrim_I_all_anomalous" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_reflns_shell.pdbx_Rrim_I_all_anomalous" _pdbx_item_range.minimum 0 _pdbx_item_range.maximum 0.435 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns_shell.pdbx_Rrim_I_all_anomalous" # save_ # save__reflns_shell.pdbx_Rpim_I_all_anomalous _item_description.description ; This item serves the same purpose as _reflns_shell.pdbx_Rpim_I_all, but applies to observed Friedel pairs only. ; # _item.name "_reflns_shell.pdbx_Rpim_I_all_anomalous" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_reflns_shell.pdbx_Rpim_I_all_anomalous" _pdbx_item_range.minimum 0 _pdbx_item_range.maximum 1.0 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns_shell.pdbx_Rpim_I_all_anomalous" # save_ # save__reflns_shell.pdbx_Rmerge_I_all_anomalous _item_description.description ; This item is the same as _reflns_shell.pdbx_Rmerge_I_all, but applies to observed Friedel pairs only. ; # _item.name "_reflns_shell.pdbx_Rmerge_I_all_anomalous" _item.category_id reflns_shell _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns_shell.pdbx_Rmerge_I_all_anomalous" # save_ # save__reflns.pdbx_number_anomalous _item_description.description ; This item is the same as _reflns.number_obs, but applies to observed Friedel pairs only. ; # _item.name "_reflns.pdbx_number_anomalous" _item.category_id reflns _item.mandatory_code no # _item_type.code int # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns.pdbx_number_anomalous" # save_ # save__reflns.pdbx_Rrim_I_all_anomalous _item_description.description ; This item is the same as _reflns.pdbx_Rrim_I_all, but applies to the observed Friedel pairs only. ; # _item.name "_reflns.pdbx_Rrim_I_all_anomalous" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_reflns.pdbx_Rrim_I_all_anomalous" _pdbx_item_range.minimum 0 _pdbx_item_range.maximum 0.435 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns.pdbx_Rrim_I_all_anomalous" # save_ # save__reflns.pdbx_Rpim_I_all_anomalous _item_description.description ; This item is the same as _reflns.pdbx_Rpim_I_all, but applies only to observed Friedel pairs. ; # _item.name "_reflns.pdbx_Rpim_I_all_anomalous" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _item_range.minimum 0.0 _item_range.maximum . # _pdbx_item_range.name "_reflns.pdbx_Rpim_I_all_anomalous" _pdbx_item_range.minimum 0 _pdbx_item_range.maximum 0.173 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns.pdbx_Rpim_I_all_anomalous" # save_ # save__reflns.pdbx_Rmerge_I_anomalous _item_description.description ; This item is the same as _reflns.pdbx_Rmerge_I, but applies only to observed Friedel pairs. ; # _item.name "_reflns.pdbx_Rmerge_I_anomalous" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_reflns.pdbx_Rmerge_I_anomalous" # save_ # save_pdbx_crystal_alignment _category.description ; Data in the PDBX_CRYSTAL_ALIGNMENT are produced by log files from programs during indexing ; _category.id pdbx_crystal_alignment _category.mandatory_code no # _category_key.name "_pdbx_crystal_alignment.crystal_id" # loop_ _category_group.id inclusive_group pdbx_group # _pdbx_category_context.type WWPDB_LOCAL _pdbx_category_context.category_id pdbx_crystal_alignment # save_ # save__pdbx_crystal_alignment.crystal_id _item_description.description " The identifer of the crystal." # _item.name "_pdbx_crystal_alignment.crystal_id" _item.category_id pdbx_crystal_alignment _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_crystal_alignment.oscillation_range _item_description.description " The actual oscillation angle (normally <1.0 degree)." # _item.name "_pdbx_crystal_alignment.oscillation_range" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.oscillation_start _item_description.description " Starting oscillation angle (in degrees) ." # _item.name "_pdbx_crystal_alignment.oscillation_start" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.oscillation_end _item_description.description " Ending oscillation angle (in degrees) (default end = start + range)." # _item.name "_pdbx_crystal_alignment.oscillation_end" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.xbeam _item_description.description " Distance (mm) from the edge of data to beam spot (in X direction)." # _item.name "_pdbx_crystal_alignment.xbeam" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.xbeam_esd _item_description.description " The estimated deviation of xbeam (mm)." # _item.name "_pdbx_crystal_alignment.xbeam_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.ybeam _item_description.description " Distance from (mm) the edge of data to beam spot (in Y direction)." # _item.name "_pdbx_crystal_alignment.ybeam" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.ybeam_esd _item_description.description " The estimated deviation of ybeam (mm)." # _item.name "_pdbx_crystal_alignment.ybeam_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crysx_spindle _item_description.description " Crystal mis-orientation angle (in degree) on x axis (spindle)." # _item.name "_pdbx_crystal_alignment.crysx_spindle" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crysx_spindle_esd _item_description.description " The estimated deviation of orientation angle (in degree) on x axis." # _item.name "_pdbx_crystal_alignment.crysx_spindle_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crysy_vertical _item_description.description " Crystal mis-orientation angle (in degree) on y axis (vertical)." # _item.name "_pdbx_crystal_alignment.crysy_vertical" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crysy_vertical_esd _item_description.description " The estimated deviation of orientation angle (in degree) on y axis." # _item.name "_pdbx_crystal_alignment.crysy_vertical_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crysz_beam _item_description.description " Crystal mis-orientation angle (in degree) on z axis (in beam)." # _item.name "_pdbx_crystal_alignment.crysz_beam" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crysz_beam_esd _item_description.description " The estimated deviation of orientation angle (in degree) on yzaxis." # _item.name "_pdbx_crystal_alignment.crysz_beam_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crystal_to_detector_distance _item_description.description " Distance (mm) from crystal to detector." # _item.name "_pdbx_crystal_alignment.crystal_to_detector_distance" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crystal_to_detector_distance_esd _item_description.description " The estimated deviation of distance (mm) from crystal to detector." # _item.name "_pdbx_crystal_alignment.crystal_to_detector_distance_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # save_ # save__pdbx_crystal_alignment.crossfire_x _item_description.description ; Angular spread (in degrees) of incident X-ray along the horizontal (x) direction. Default is 0. ; # _item.name "_pdbx_crystal_alignment.crossfire_x" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_exptl_crystal.pdbx_mosaic_method" _item_related.function_code associated_value # save_ # save__pdbx_crystal_alignment.crossfire_x_esd _item_description.description ; The estimated deviation of angular spread (in degrees) of incident X-ray along the horizontal (x) direction. ; # _item.name "_pdbx_crystal_alignment.crossfire_x_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_pdbx_crystal_alignment.crossfire_x" _item_related.function_code associated_esd # save_ # save__pdbx_crystal_alignment.crossfire_y _item_description.description ; Angular spread (in degrees) of incident X-ray along the vertical (y) direction. Default is 0. ; # _item.name "_pdbx_crystal_alignment.crossfire_y" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_exptl_crystal.pdbx_mosaic_method" _item_related.function_code associated_value # save_ # save__pdbx_crystal_alignment.crossfire_y_esd _item_description.description ; The estimated deviation of angular spread (in degrees) of incident X-ray along the vertical (y) direction. ; # _item.name "_pdbx_crystal_alignment.crossfire_y_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_pdbx_crystal_alignment.crossfire_y" _item_related.function_code associated_esd # save_ # save__pdbx_crystal_alignment.crossfire_xy _item_description.description ; Correlated xy component of the beam spread. This tends to be zero within error (in degrees^2). ; # _item.name "_pdbx_crystal_alignment.crossfire_xy" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_exptl_crystal.pdbx_mosaic_method" _item_related.function_code associated_value # save_ # save__pdbx_crystal_alignment.crossfire_xy_esd _item_description.description ; The estimated deviation of correlated xy component of the beam spread (in degrees^2). ; # _item.name "_pdbx_crystal_alignment.crossfire_xy_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_related.related_name "_pdbx_crystal_alignment.crossfire_xy" _item_related.function_code associated_esd # save_ # save__pdbx_crystal_alignment.overall_beam_divergence _item_description.description ; Isotropic distribution of photon angles from the source impacting on the crystal in degrees. Note this is typically a derived quantity, inferred from measuring the radial profile of the measured reflections, and it may be convolved with effects from the bandpass. ; # _item.name "_pdbx_crystal_alignment.overall_beam_divergence" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_range.maximum . _item_range.minimum 0 # _item_related.related_name "_exptl_crystal.pdbx_mosaic_method" _item_related.function_code associated_value # save_ # save__pdbx_crystal_alignment.overall_beam_divergence_esd _item_description.description " The uncertainty in the beam divergence estimate." # _item.name "_pdbx_crystal_alignment.overall_beam_divergence_esd" _item.category_id pdbx_crystal_alignment _item.mandatory_code no # _item_type.code float # _item_units.code degrees # _item_range.maximum . _item_range.minimum 0 # _item_related.related_name "_pdbx_crystal_alignment.overall_beam_divergence" _item_related.function_code associated_esd # save_ # save_pdbx_audit_revision_history _category.description ; Data items in the PDBX_AUDIT_REVISION_HISTORY category record the revision history for a data entry. ; _category.id pdbx_audit_revision_history _category.mandatory_code no # loop_ _category_key.name "_pdbx_audit_revision_history.ordinal" "_pdbx_audit_revision_history.data_content_type" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date _pdbx_audit_revision_history.internal_version _pdbx_audit_revision_history.internal_deposition_id 1 'Structure model' 1 0 2017-03-01 4 D_123456789 2 'Structure model' 1 1 2017-03-08 6 D_123456789 ; # _pdbx_category_context.type CHEM_COMP_INT _pdbx_category_context.category_id pdbx_audit_revision_history # save_ # save__pdbx_audit_revision_history.ordinal _item_description.description " A unique identifier for the pdbx_audit_revision_history record." # _item.name "_pdbx_audit_revision_history.ordinal" _item.category_id pdbx_audit_revision_history _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_audit_revision_history.data_content_type _item_description.description " The type of file that the pdbx_audit_revision_history record refers to." # _item.name "_pdbx_audit_revision_history.data_content_type" _item.category_id pdbx_audit_revision_history _item.mandatory_code yes # _item_type.code line # _item_examples.case "Structure model" # loop_ _item_enumeration.value _item_enumeration.detail "Structure model" "Coordinate model file" "NMR restraints" "NMR restraints file" "NMR shifts" "NMR chemical shifts file" "Structure factors" "Diffraction structure factors file" "Chemical component" "Chemical component definition file" # save_ # save__pdbx_audit_revision_history.major_revision _item_description.description " The major version number of deposition release." # _item.name "_pdbx_audit_revision_history.major_revision" _item.category_id pdbx_audit_revision_history _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_related.related_name "_pdbx_version.major_version" _item_related.function_code replaces # save_ # save__pdbx_audit_revision_history.minor_revision _item_description.description " The minor version number of deposition release." # _item.name "_pdbx_audit_revision_history.minor_revision" _item.category_id pdbx_audit_revision_history _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_related.related_name "_pdbx_version.minor_version" _item_related.function_code replaces # save_ # save__pdbx_audit_revision_history.revision_date _item_description.description " The release date of the revision" # _item.name "_pdbx_audit_revision_history.revision_date" _item.category_id pdbx_audit_revision_history _item.mandatory_code yes # _item_type.code yyyy-mm-dd # _item_examples.case 2017-03-08 # _item_related.related_name "_pdbx_version.revision_date" _item_related.function_code replaces # save_ # save__pdbx_audit_revision_history.internal_version _item_description.description " An internal version number corresponding to millestone file" # _item.name "_pdbx_audit_revision_history.internal_version" _item.category_id pdbx_audit_revision_history _item.mandatory_code no # _item_type.code int # _item_examples.case 13 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_audit_revision_history.internal_version" # save_ # save__pdbx_audit_revision_history.internal_deposition_id _item_description.description " The deposition id that corresponds to this millestone file" # _item.name "_pdbx_audit_revision_history.internal_deposition_id" _item.category_id pdbx_audit_revision_history _item.mandatory_code no # _item_type.code code # _item_examples.case D_123456789 # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_audit_revision_history.internal_deposition_id" # save_ # save_pdbx_audit_revision_group _category.description ; Data items in the PDBX_AUDIT_revision_group category report the content groups associated with a PDBX_AUDIT_REVISION_HISTORY record. ; _category.id pdbx_audit_revision_group _category.mandatory_code no # loop_ _category_key.name "_pdbx_audit_revision_group.ordinal" "_pdbx_audit_revision_group.revision_ordinal" "_pdbx_audit_revision_group.data_content_type" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure Model' citation 2 3 'Structure Model' sample ; # _pdbx_category_context.type CHEM_COMP_INT _pdbx_category_context.category_id pdbx_audit_revision_group # save_ # save__pdbx_audit_revision_group.ordinal _item_description.description " A unique identifier for the pdbx_audit_revision_group record." # _item.name "_pdbx_audit_revision_group.ordinal" _item.category_id pdbx_audit_revision_group _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_audit_revision_group.revision_ordinal _item_description.description " A pointer to _pdbx_audit_revision_history.ordinal" # _item.name "_pdbx_audit_revision_group.revision_ordinal" _item.category_id pdbx_audit_revision_group _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_linked.child_name "_pdbx_audit_revision_group.revision_ordinal" _item_linked.parent_name "_pdbx_audit_revision_history.ordinal" # save_ # save__pdbx_audit_revision_group.data_content_type _item_description.description " The type of file that the pdbx_audit_revision_history record refers to." # _item.name "_pdbx_audit_revision_group.data_content_type" _item.category_id pdbx_audit_revision_group _item.mandatory_code yes # _item_type.code line # _item_examples.case "Structure model" # loop_ _item_enumeration.value _item_enumeration.detail "Structure model" "Coordinate model file" "NMR restraints" "NMR restraints file" "NMR shifts" "NMR chemical shifts file" "Structure factors" "Diffraction structure factors file" "Chemical component" "Chemical component definition file" # _item_linked.child_name "_pdbx_audit_revision_group.data_content_type" _item_linked.parent_name "_pdbx_audit_revision_history.data_content_type" # save_ # save__pdbx_audit_revision_group.group _item_description.description " The collection of categories updated with this revision." # _item.name "_pdbx_audit_revision_group.group" _item.category_id pdbx_audit_revision_group _item.mandatory_code yes # _item_type.code line # _item_examples.case citation # loop_ _item_enumeration.value _item_enumeration.detail Advisory "Categories describing caveats and other validation outliers" "Atomic model" "Categories describing the model coordinates" "Author supporting evidence" "Categories supporting author provided experimental evidence" "Data collection" "Categories describing the data collection experiment and summary statistics" "Data processing" "Categories describing data processing" "Database references" "Categories describing citation and correspondences with related archives" "Derived calculations" "Categories describing secondary structurem linkages, binding sites and quaternary structure" "Experimental data" "Method-specific experimental data" "Experimental preparation" "Categories describing the experimental sample preparation" "Initial release" "Reports the initial release of the data contents" "Non-polymer description" "Categories describing non-polymer chemical description" Other "Unclassified categories (legacy)" "Polymer sequence" "Categories describing the polymer sample sequences" "Refinement description" "Categories pertaining to the refinement of the model" "Structure summary" "Categories that describe the title, authorship and molecular description" "Source and taxonomy" "Categories describing the sample source" "Version format compliance" "Categories to conform to the version of the mmCIF dictionary" # _item_related.related_name "_pdbx_version.revision_type" _item_related.function_code replaces # save_ # save_pdbx_audit_revision_category _category.description ; Data items in the PDBX_AUDIT_REVISION_CATEGORY category report the data categories associated with a PDBX_AUDIT_REVISION_HISTORY record. ; _category.id pdbx_audit_revision_category _category.mandatory_code no # loop_ _category_key.name "_pdbx_audit_revision_category.ordinal" "_pdbx_audit_revision_category.revision_ordinal" "_pdbx_audit_revision_category.data_content_type" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 1 'Structure Model' 'audit_author' 2 1 'Structure Model' 'citation' 3 1 'Structure Model' 'citation_author' 4 2 'Structure Model' 'citation' ; # _pdbx_category_context.type CHEM_COMP_INT _pdbx_category_context.category_id pdbx_audit_revision_category # save_ # save__pdbx_audit_revision_category.ordinal _item_description.description " A unique identifier for the pdbx_audit_revision_category record." # _item.name "_pdbx_audit_revision_category.ordinal" _item.category_id pdbx_audit_revision_category _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_audit_revision_category.revision_ordinal _item_description.description " A pointer to _pdbx_audit_revision_history.ordinal" # _item.name "_pdbx_audit_revision_category.revision_ordinal" _item.category_id pdbx_audit_revision_category _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_linked.child_name "_pdbx_audit_revision_category.revision_ordinal" _item_linked.parent_name "_pdbx_audit_revision_history.ordinal" # save_ # save__pdbx_audit_revision_category.data_content_type _item_description.description " The type of file that the pdbx_audit_revision_history record refers to." # _item.name "_pdbx_audit_revision_category.data_content_type" _item.category_id pdbx_audit_revision_category _item.mandatory_code yes # _item_type.code line # _item_examples.case "Structure model" # loop_ _item_enumeration.value _item_enumeration.detail "Structure model" "Coordinate model file" "NMR restraints" "NMR restraints file" "NMR shifts" "NMR chemical shifts file" "Structure factors" "Diffraction structure factors file" "Chemical component" "Chemical component definition file" # _item_linked.child_name "_pdbx_audit_revision_category.data_content_type" _item_linked.parent_name "_pdbx_audit_revision_history.data_content_type" # save_ # save__pdbx_audit_revision_category.category _item_description.description " The category updated in the pdbx_audit_revision_category record." # _item.name "_pdbx_audit_revision_category.category" _item.category_id pdbx_audit_revision_category _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case audit_author citation # save_ # save_pdbx_audit_revision_details _category.description ; Data items in the PDBX_audit_revision_details category record descriptions of changes associated with PDBX_AUDIT_REVISION_HISTORY records. ; _category.id pdbx_audit_revision_details _category.mandatory_code no # loop_ _category_key.name "_pdbx_audit_revision_details.ordinal" "_pdbx_audit_revision_details.revision_ordinal" "_pdbx_audit_revision_details.data_content_type" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_audit_revision_details.ordinal _pdbx_audit_revision_details.revision_ordinal _pdbx_audit_revision_details.data_content_type _pdbx_audit_revision_details.provider _pdbx_audit_revision_details.type _pdbx_audit_revision_details.description 1 1 'Structure Model' repository 'Initial release' ? 2 7 'Structure Model' author 'Coordinate replacement' 'Remodeling of inhibitor' ; # _pdbx_category_context.type CHEM_COMP_INT _pdbx_category_context.category_id pdbx_audit_revision_details # save_ # save__pdbx_audit_revision_details.ordinal _item_description.description " A unique identifier for the pdbx_audit_revision_details record." # _item.name "_pdbx_audit_revision_details.ordinal" _item.category_id pdbx_audit_revision_details _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_audit_revision_details.revision_ordinal _item_description.description " A pointer to _pdbx_audit_revision_history.ordinal" # _item.name "_pdbx_audit_revision_details.revision_ordinal" _item.category_id pdbx_audit_revision_details _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_linked.child_name "_pdbx_audit_revision_details.revision_ordinal" _item_linked.parent_name "_pdbx_audit_revision_history.ordinal" # save_ # save__pdbx_audit_revision_details.data_content_type _item_description.description " The type of file that the pdbx_audit_revision_history record refers to." # _item.name "_pdbx_audit_revision_details.data_content_type" _item.category_id pdbx_audit_revision_details _item.mandatory_code yes # _item_type.code line # _item_examples.case "Structure model" # loop_ _item_enumeration.value _item_enumeration.detail "Structure model" "Coordinate model file" "NMR restraints" "NMR restraints file" "NMR shifts" "NMR chemical shifts file" "Structure factors" "Diffraction structure factors file" "Chemical component" "Chemical component definition file" # _item_linked.child_name "_pdbx_audit_revision_details.data_content_type" _item_linked.parent_name "_pdbx_audit_revision_history.data_content_type" # save_ # save__pdbx_audit_revision_details.provider _item_description.description " The provider of the revision." # _item.name "_pdbx_audit_revision_details.provider" _item.category_id pdbx_audit_revision_details _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value repository author # _item_examples.case repository # save_ # save__pdbx_audit_revision_details.type _item_description.description " A type classification of the revision" # _item.name "_pdbx_audit_revision_details.type" _item.category_id pdbx_audit_revision_details _item.mandatory_code no # _pdbx_item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "Initial release" "Coordinate replacement" Obsolete Remediation # _item_examples.case "Initial release" # save_ # save__pdbx_audit_revision_details.description _item_description.description " Additional details describing the revision." # _item.name "_pdbx_audit_revision_details.description" _item.category_id pdbx_audit_revision_details _item.mandatory_code no # _item_type.code text # _item_related.related_name "_pdbx_version.details" _item_related.function_code replaces # save_ # save__pdbx_audit_revision_details.details _item_description.description " Further details describing the revision." # _item.name "_pdbx_audit_revision_details.details" _item.category_id pdbx_audit_revision_details _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_audit_revision_item _category.description ; Data items in the PDBX_AUDIT_REVISION_ITEM category report the data items associated with a PDBX_AUDIT_REVISION_HISTORY record. ; _category.id pdbx_audit_revision_item _category.mandatory_code no # loop_ _category_key.name "_pdbx_audit_revision_item.ordinal" "_pdbx_audit_revision_item.revision_ordinal" "_pdbx_audit_revision_item.data_content_type" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_audit_revision_item.ordinal _pdbx_audit_revision_item.revision_ordinal _pdbx_audit_revision_item.data_content_type _pdbx_audit_revision_item.item 1 1 'Structure model' '_atom_site.type_symbol' ; # _pdbx_category_context.type CHEM_COMP_INT _pdbx_category_context.category_id pdbx_audit_revision_item # save_ # save__pdbx_audit_revision_item.ordinal _item_description.description " A unique identifier for the pdbx_audit_revision_item record." # _item.name "_pdbx_audit_revision_item.ordinal" _item.category_id pdbx_audit_revision_item _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # save_ # save__pdbx_audit_revision_item.revision_ordinal _item_description.description " A pointer to _pdbx_audit_revision_history.ordinal" # _item.name "_pdbx_audit_revision_item.revision_ordinal" _item.category_id pdbx_audit_revision_item _item.mandatory_code yes # _item_type.code int # _item_examples.case 1 # _item_linked.child_name "_pdbx_audit_revision_item.revision_ordinal" _item_linked.parent_name "_pdbx_audit_revision_history.ordinal" # save_ # save__pdbx_audit_revision_item.data_content_type _item_description.description " The type of file that the pdbx_audit_revision_history record refers to." # _item.name "_pdbx_audit_revision_item.data_content_type" _item.category_id pdbx_audit_revision_item _item.mandatory_code yes # _item_type.code line # _item_examples.case "Structure model" # loop_ _item_enumeration.value _item_enumeration.detail "Structure model" "Coordinate model file" "NMR restraints" "NMR restraints file" "NMR shifts" "NMR chemical shifts file" "Structure factors" "Diffraction structure factors file" "Chemical component" "Chemical component definition file" # _item_linked.child_name "_pdbx_audit_revision_item.data_content_type" _item_linked.parent_name "_pdbx_audit_revision_history.data_content_type" # save_ # save__pdbx_audit_revision_item.item _item_description.description " A high level explanation the author has provided for submitting a revision." # _item.name "_pdbx_audit_revision_item.item" _item.category_id pdbx_audit_revision_item _item.mandatory_code yes # _item_type.code code # _item_examples.case "_atom_site.type_symbol" # save_ # save_pdbx_supporting_exp_data_set _category.description ; Data items in the PDBX_SUPPORTING_EXP_DATA_SET category record to experimental data set dependencies for this entry. ; _category.id pdbx_supporting_exp_data_set _category.mandatory_code no # _category_key.name "_pdbx_supporting_exp_data_set.ordinal" # loop_ _category_group.id inclusive_group pdbx_group database_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_supporting_exp_data_set.ordinal _pdbx_supporting_exp_data_set.data_content_type _pdbx_supporting_exp_data_set.data_version_major _pdbx_supporting_exp_data_set.data_version_minor _pdbx_supporting_exp_data_set.details 1 'X-ray structure factor amplitudes' 1 2 ? ; # save_ # save__pdbx_supporting_exp_data_set.ordinal _item_description.description ; Ordinal identifier for each experimental data set. ; # _item.name "_pdbx_supporting_exp_data_set.ordinal" _item.category_id pdbx_supporting_exp_data_set _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_supporting_exp_data_set.data_content_type _item_description.description ; The type of the experimenatal data set. ; # _item.name "_pdbx_supporting_exp_data_set.data_content_type" _item.category_id pdbx_supporting_exp_data_set _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "X-ray structure factor amplitudes" "NMR chemical shifts" "NMR restraints" # save_ # save__pdbx_supporting_exp_data_set.data_version_major _item_description.description " The major version on data of the experimental data content on which this entry depends." # _item.name "_pdbx_supporting_exp_data_set.data_version_major" _item.category_id pdbx_supporting_exp_data_set _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 2 1 # save_ # save__pdbx_supporting_exp_data_set.data_version_minor _item_description.description " The major version on data of the experimental data content on which this entry depends." # _item.name "_pdbx_supporting_exp_data_set.data_version_minor" _item.category_id pdbx_supporting_exp_data_set _item.mandatory_code no # _item_type.code int # loop_ _item_examples.case 1 2 # save_ # save__pdbx_supporting_exp_data_set.details _item_description.description ; Additional details describing the content of the supporting data set and its application to the current investigation. ; # _item.name "_pdbx_supporting_exp_data_set.details" _item.category_id pdbx_supporting_exp_data_set _item.mandatory_code no # _item_type.code text # save_ # save_pdbx_database_doi _category.description ; Data items in the PDBX_DATABASE_DOI category record the DOI of this entry. ; _category.id pdbx_database_doi _category.mandatory_code no # _category_key.name "_pdbx_database_doi.db_name" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - pdbx_database_doi ; _category_examples.case ; loop_ _pdbx_database_doi.db_name _pdbx_database_doi.db_DOI PDB 10.2210/pdb6YOX/pdb ; # save_ # save__pdbx_database_doi.db_name _item_description.description " An abbreviation that identifies the database." # _item.name "_pdbx_database_doi.db_name" _item.category_id pdbx_database_doi _item.mandatory_code yes # _item_type.code ucode # loop_ _item_enumeration.value _item_enumeration.detail EMDB "Electron Microscopy Data Bank" PDB "Protein Data Bank" BMRB "Biological Magnetic Reference Data Bank" # _item_linked.child_name "_pdbx_database_doi.db_name" _item_linked.parent_name "_database_2.database_id" # save_ # save__pdbx_database_doi.db_DOI _item_description.description " The DOI for the entry in the associated database." # _item.name "_pdbx_database_doi.db_DOI" _item.category_id pdbx_database_doi _item.mandatory_code yes # _item_type.code ucode # _item_examples.case 10.2210/pdb6YOX/pdb # save_ # save_pdbx_audit_conform _category.description ; Data items in the PDBX_AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant. ; _category.id pdbx_audit_conform _category.mandatory_code no # loop_ _category_key.name "_pdbx_audit_conform.dict_name" "_pdbx_audit_conform.dict_version" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - Data file conforming to the current PDBx/mmCIF dictionary. ; _category_examples.case ; _pdbx_audit_conform.dict_name mmcif_pdbx.dic _pdbx_audit_conform.dict_version 5.339 _pdbx_audit_conform.dict_location https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic ; # save_ # save__pdbx_audit_conform.dict_location _item_description.description ; A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms. ; # _item.name "_pdbx_audit_conform.dict_location" _item.category_id pdbx_audit_conform _item.mandatory_code no # _item_type.code text # save_ # save__pdbx_audit_conform.dict_name _item_description.description " The dictionary name defining data names used in this file." # _item.name "_pdbx_audit_conform.dict_name" _item.category_id pdbx_audit_conform _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_audit_conform.dict_version _item_description.description ; The version number of the dictionary to which the current data block conforms. ; # _item.name "_pdbx_audit_conform.dict_version" _item.category_id pdbx_audit_conform _item.mandatory_code yes # _item_type.code text # save_ # save__exptl_crystal_grow.temp _item_description.description ; The temperature in kelvins at which the crystal was grown. If more than one temperature was employed during the crystallization process, the final temperature should be noted here and the protocol involving multiple temperatures should be described in _exptl_crystal_grow.details. ; # _item.name "_exptl_crystal_grow.temp" _item.category_id exptl_crystal_grow _item.mandatory_code no # _pdbx_item.name "_exptl_crystal_grow.temp" _pdbx_item.mandatory_code yes # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_exptl_crystal_grow.temp" 277 277 "_exptl_crystal_grow.temp" 277 316 "_exptl_crystal_grow.temp" 316 316 # _item_related.related_name "_exptl_crystal_grow.temp_esd" _item_related.function_code associated_esd # _item_type.code float # _item_type_conditions.code esd # _item_units.code kelvins # save_ # save__refine_ls_shell.R_factor_R_free _item_description.description ; Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections ; # _item.name "_refine_ls_shell.R_factor_R_free" _item.category_id refine_ls_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # loop_ _item_related.related_name _item_related.function_code "_refine_ls_shell.wR_factor_R_free" alternate "_refine_ls_shell.R_factor_R_free_error" associated_error # _item_type.code float # _pdbx_item.name "_refine_ls_shell.R_factor_R_free" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_refine_ls_shell.R_factor_R_free" _pdbx_item_description.description "Within the indicated shell, the number of reflections that satisfy both resolution limits and observation criterion, but not used throughout structural solution and refinement. i.e. the data pre-allocated for cross-validation R-free calculation" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_refine_ls_shell.R_factor_R_free" 0.1 0.1 "_refine_ls_shell.R_factor_R_free" 0.1 0.45 "_refine_ls_shell.R_factor_R_free" 0.45 0.45 "_refine_ls_shell.R_factor_R_free" 0 0 "_refine_ls_shell.R_factor_R_free" 0 1 "_refine_ls_shell.R_factor_R_free" 1 1 # save_ # save__reflns_shell.percent_possible_all _item_description.description ; The percentage of geometrically possible reflections represented by all reflections measured for this shell. ; # _item.name "_reflns_shell.percent_possible_all" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_percent_possible_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # _pdbx_item_description.name "_reflns_shell.percent_possible_all" _pdbx_item_description.description "Percentage of possible reflections collected in this resolution shell" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.percent_possible_all" 20 20 "_reflns_shell.percent_possible_all" 20 100 "_reflns_shell.percent_possible_all" 100 100 # save_ # save__reflns_shell.Rmerge_I_all _item_description.description ; The value of Rmerge(I) for all reflections in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection ; # _item.name "_reflns_shell.Rmerge_I_all" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_Rmerge_I_all" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # save_ # save__reflns_shell.Rmerge_I_obs _item_description.description ; The value of Rmerge(I) for reflections classified as 'observed' (see _reflns.observed_criterion) in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection ; # _item.name "_reflns_shell.Rmerge_I_obs" _item.category_id reflns_shell _item.mandatory_code no # _item_aliases.alias_name "_reflns_shell_Rmerge_I_obs" _item_aliases.dictionary cif_core.dic _item_aliases.version 2.0.1 # loop_ _item_range.maximum _item_range.minimum 145.0 0.0 0.0 0.0 # _item_type.code float # _pdbx_item.name "_reflns_shell.Rmerge_I_obs" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_reflns_shell.Rmerge_I_obs" _pdbx_item_description.description "For this resolution shell, provide the Rmerge of data collection as a decimal number" # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.Rmerge_I_obs" 0.01 0.01 "_reflns_shell.Rmerge_I_obs" 0.01 1.8 "_reflns_shell.Rmerge_I_obs" 1.8 1.8 # save_ # save__reflns.pdbx_Rmerge_I_obs _item_description.description ; The R value for merging intensities satisfying the observed criteria in this data set. ; # _item.name "_reflns.pdbx_Rmerge_I_obs" _item.category_id reflns _item.mandatory_code no # _item_type.code float # _pdbx_item.name "_reflns.pdbx_Rmerge_I_obs" _pdbx_item.mandatory_code no # _pdbx_item_description.name "_reflns.pdbx_Rmerge_I_obs" _pdbx_item_description.description "Provide the Rmerge of data collection as a decimal number. This is sometimes referred to the linear R-factor" # _item_aliases.alias_name "_reflns.ndb_Rmerge_I_obs" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.pdbx_Rmerge_I_obs" 0.01 0.01 "_reflns.pdbx_Rmerge_I_obs" 0.01 0.2 "_reflns.pdbx_Rmerge_I_obs" 0.2 0.2 # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 10.0 # save_ # save__reflns.pdbx_Rmerge_I_all _item_description.description " The R value for merging all intensities in this data set." # _item.name "_reflns.pdbx_Rmerge_I_all" _item.category_id reflns _item.mandatory_code no # _item_type.code float # save_ # save__reflns.pdbx_Rsym_value _item_description.description " The R sym value as a decimal number." # _item.name "_reflns.pdbx_Rsym_value" _item.category_id reflns _item.mandatory_code no # _item_examples.case 0.02 # _item_type.code float # _item_aliases.alias_name "_reflns.ndb_Rsym_value" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # _pdbx_item.name "_reflns.pdbx_Rsym_value" _pdbx_item.mandatory_code no # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns.pdbx_Rsym_value" 0.01 0.01 "_reflns.pdbx_Rsym_value" 0.01 0.2 "_reflns.pdbx_Rsym_value" 0.2 0.2 # save_ # save__reflns_shell.pdbx_Rsym_value _item_description.description " R sym value in percent." # _item.name "_reflns_shell.pdbx_Rsym_value" _item.category_id reflns_shell _item.mandatory_code no # loop_ _item_range.maximum _item_range.minimum . 0.0 0.0 0.0 # _item_type.code float # loop_ _pdbx_item_range.name _pdbx_item_range.minimum _pdbx_item_range.maximum "_reflns_shell.pdbx_Rsym_value" 0.01 0.01 "_reflns_shell.pdbx_Rsym_value" 0.01 1.8 "_reflns_shell.pdbx_Rsym_value" 1.8 1.8 # _item_aliases.alias_name "_reflns_shell.ndb_Rsym_value" _item_aliases.dictionary cif_rcsb.dic _item_aliases.version 1.1 # save_ # save_pdbx_audit_support _category.description ; Data items in the PDBX_AUDIT_SUPPORT category record details about funding support for the entry. ; _category.id pdbx_audit_support _category.mandatory_code no # _category_key.name "_pdbx_audit_support.ordinal" # loop_ _category_group.id inclusive_group audit_group pdbx_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _pdbx_audit_support.ordinal _pdbx_audit_support.funding_organization _pdbx_audit_support.grant_number _pdbx_audit_support.country 1 'National Institutes of Health/National Institute of General Medical Sciences' '1R01GM072999-01' 'United States' ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id pdbx_audit_support # save_ # save__pdbx_audit_support.funding_organization _item_description.description ; The name of the organization providing funding support for the entry. ; # _item.name "_pdbx_audit_support.funding_organization" _item.category_id pdbx_audit_support _item.mandatory_code no # _pdbx_item.name "_pdbx_audit_support.funding_organization" _pdbx_item.mandatory_code yes # _item_type.code text # loop_ _item_examples.case "National Institutes of Health" "Wellcome Trust" "National Institutes of Health/National Institute of General Medical Sciences" # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_audit_support.funding_organization" "Academia Sinica (Taiwan)" Taiwan "_pdbx_audit_support.funding_organization" "Academy of Finland" Finland "_pdbx_audit_support.funding_organization" "Accelerated Early staGe drug dIScovery (AEGIS)" "European Union" "_pdbx_audit_support.funding_organization" "Adaptimmune Ltd" "United Kingdom" "_pdbx_audit_support.funding_organization" "The French Muscular Dystrophy Telethon (AFM-Telethon)" France "_pdbx_audit_support.funding_organization" "Agencia Estatal de Investigacion (AEI)" Spain "_pdbx_audit_support.funding_organization" "Agencia Nacional de Investigacion e Innovacion (ANII)" Uruguay "_pdbx_audit_support.funding_organization" "Agencia Nacional de Promocion Cientifica y Tecnologica (FONCYT)" Argentina "_pdbx_audit_support.funding_organization" "Agence Nationale de la Recherche (ANR)" France "_pdbx_audit_support.funding_organization" "Agence Nationale de Recherches Sur le Sida et les Hepatites Virales (ANRS)" France "_pdbx_audit_support.funding_organization" "Ake Wiberg Foundation" "European Union" "_pdbx_audit_support.funding_organization" "Alexander von Humboldt Foundation" Germany "_pdbx_audit_support.funding_organization" "Aligning Science Across Parkinsons (ASAP)" "United States" "_pdbx_audit_support.funding_organization" "Almirall, LLC" "United States" "_pdbx_audit_support.funding_organization" "Alexs Lemonade Stand Foundation for Cancer" "United States" "_pdbx_audit_support.funding_organization" "Alzheimer Forschung Initiative e.V." Germany "_pdbx_audit_support.funding_organization" "Alzheimers Drug Discovery Foundation (ADDF)" "United States" "_pdbx_audit_support.funding_organization" "Alzheimers Research UK (ARUK)" "United Kingdom" "_pdbx_audit_support.funding_organization" "American Cancer Society" "United States" "_pdbx_audit_support.funding_organization" "American Diabetes Association" "United States" "_pdbx_audit_support.funding_organization" "American Epilepsy Society" "United States" "_pdbx_audit_support.funding_organization" "American Heart Association" "United States" "_pdbx_audit_support.funding_organization" "Amyloidosis Foundation" "United States" "_pdbx_audit_support.funding_organization" "Aprea Therapeutics AB" Sweden "_pdbx_audit_support.funding_organization" ATIP-Avenir France "_pdbx_audit_support.funding_organization" "Australian Research Council (ARC)" Australia "_pdbx_audit_support.funding_organization" "Australian Science and Industry Endowment Fund (SIEF)" Australia "_pdbx_audit_support.funding_organization" "Austrian Research Promotion Agency" Austria "_pdbx_audit_support.funding_organization" "Austrian Science Fund" Austria "_pdbx_audit_support.funding_organization" "Autonomous Community of Madrid" Spain "_pdbx_audit_support.funding_organization" Baden-Wuerttemberg-Stiftung Germany "_pdbx_audit_support.funding_organization" "Banting Postdoctoral Fellowships" Canada "_pdbx_audit_support.funding_organization" "Bavarian State Ministry for Education, Culture, Science and Arts" Germany "_pdbx_audit_support.funding_organization" "Becton-Dickinson and Company" "United States" "_pdbx_audit_support.funding_organization" "Belgian Foundation against Cancer" Netherlands "_pdbx_audit_support.funding_organization" "Belarusian Republican Foundation for Fundamental Research" Belarus "_pdbx_audit_support.funding_organization" "Bill & Melinda Gates Foundation" "United States" "_pdbx_audit_support.funding_organization" "Biotechnology and Biological Sciences Research Council (BBSRC)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Birkbeck College" "United Kingdom" "_pdbx_audit_support.funding_organization" Bloodwise "United Kingdom" "_pdbx_audit_support.funding_organization" "Board of Research in Nuclear Sciences (BRNS)" India "_pdbx_audit_support.funding_organization" "Boehringer Ingelheim Fonds (BIF)" Germany "_pdbx_audit_support.funding_organization" "Breast Cancer Now" "United Kingdom" "_pdbx_audit_support.funding_organization" "Brain & Behavior Research Foundation" "United States" "_pdbx_audit_support.funding_organization" "Branco Weiss Fellowship - Society in Science" Switzerland "_pdbx_audit_support.funding_organization" "Brazilian National Council for Scientific and Technological Development (CNPq)" Brazil "_pdbx_audit_support.funding_organization" "British Heart Foundation" "United Kingdom" "_pdbx_audit_support.funding_organization" "Brookhaven National Laboratory (BNL)" "United States" "_pdbx_audit_support.funding_organization" "Bulgarian National Science Fund" Bulgaria "_pdbx_audit_support.funding_organization" "Burroughs Wellcome Fund" "United States" "_pdbx_audit_support.funding_organization" "Business Finland" Finland "_pdbx_audit_support.funding_organization" "CAMS Innovation Fund for Medical Sciences (CIFMS)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Canada Excellence Research Chair Award" Canada "_pdbx_audit_support.funding_organization" "Canada Foundation for Innovation" Canada "_pdbx_audit_support.funding_organization" "Canada Research Chairs" Canada "_pdbx_audit_support.funding_organization" "Canadian Glycomics Network (GLYCONET)" Canada "_pdbx_audit_support.funding_organization" "Canadian Institutes of Health Research (CIHR)" Canada "_pdbx_audit_support.funding_organization" "Canadian Institute for Advanced Research (CIFAR)" Canada "_pdbx_audit_support.funding_organization" "Cancer Council WA" Australia "_pdbx_audit_support.funding_organization" Cancerfonden Sweden "_pdbx_audit_support.funding_organization" CancerGenomiCs.nl Netherlands "_pdbx_audit_support.funding_organization" "Cancer and Polio Research Fund" "United Kingdom" "_pdbx_audit_support.funding_organization" "Cancer Prevention and Research Institute of Texas (CPRIT)" "United States" "_pdbx_audit_support.funding_organization" "Cancer Research UK" "United Kingdom" "_pdbx_audit_support.funding_organization" "Carl Trygger Foundation" Sweden "_pdbx_audit_support.funding_organization" "Centre National de la Recherche Scientifique (CNRS)" France "_pdbx_audit_support.funding_organization" "Chan Zuckerberg Initiative" "United States" "_pdbx_audit_support.funding_organization" "CHDI Foundation" "United States" "_pdbx_audit_support.funding_organization" "Childrens Discovery Institute of Washington University and St. Louis Childrens Hospital" "United States" "_pdbx_audit_support.funding_organization" "Chinese Academy of Sciences" China "_pdbx_audit_support.funding_organization" "Chinese Scholarship Council" China "_pdbx_audit_support.funding_organization" "Christian Doppler Forschungsgesellschaft" Austria "_pdbx_audit_support.funding_organization" "CIFAR Azrieli Global Scholars" Canada "_pdbx_audit_support.funding_organization" "Clas Groschinsky Memorial Fund" Sweden "_pdbx_audit_support.funding_organization" "Columbia Technology Ventures" "United States" "_pdbx_audit_support.funding_organization" "Comision Nacional Cientifica y Technologica (CONICYT)" Chile "_pdbx_audit_support.funding_organization" "Commonwealth Scholarship Commission (United Kingdom)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Commonwealth Scientific and Industrial Research Organisation (CSIRO)" Australia "_pdbx_audit_support.funding_organization" "Compagnia di San Paolo Foundation" Italy "_pdbx_audit_support.funding_organization" "Comunidad de Madrid" Spain "_pdbx_audit_support.funding_organization" "Consejo Nacional de Ciencia y Tecnologia (CONACYT)" Mexico "_pdbx_audit_support.funding_organization" "Consortia for HIV/AIDS Vaccine Development" "United States" "_pdbx_audit_support.funding_organization" "Coordination for the Improvement of Higher Education Personnel" Brazil "_pdbx_audit_support.funding_organization" "Council of Scientific & Industrial Research (CSIR)" India "_pdbx_audit_support.funding_organization" "Crohns and Colitis Foundation" "United States" "_pdbx_audit_support.funding_organization" "Croatian Science Foundation" Croatia "_pdbx_audit_support.funding_organization" "CRDF Global" "United States" "_pdbx_audit_support.funding_organization" "Cystic Fibrosis Foundation" "United States" "_pdbx_audit_support.funding_organization" "Cystic Fibrosis Trust" "United Kingdom" "_pdbx_audit_support.funding_organization" "Czech Academy of Sciences" "Czech Republic" "_pdbx_audit_support.funding_organization" "Czech Science Foundation" "Czech Republic" "_pdbx_audit_support.funding_organization" "Danish Agency for Science Technology and Innovation" Denmark "_pdbx_audit_support.funding_organization" "Danish Council for Independent Research" Denmark "_pdbx_audit_support.funding_organization" "Danish National Research Foundation" Denmark "_pdbx_audit_support.funding_organization" DanScatt Denmark "_pdbx_audit_support.funding_organization" "Damon Runyon Cancer Research Foundation" "United States" "_pdbx_audit_support.funding_organization" "David and Lucile Packard Foundation" "United States" "_pdbx_audit_support.funding_organization" "Defence Science and Technology Laboratory (DSTL)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Defense Advanced Research Projects Agency (DARPA)" "United States" "_pdbx_audit_support.funding_organization" "Defense Threat Reduction Agency (DTRA)" "United States" "_pdbx_audit_support.funding_organization" "Dementia Research Institute (DRI)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Department of Education of the Basque Government" Spain "_pdbx_audit_support.funding_organization" "Department of Defense (DOD, United States)" "United States" "_pdbx_audit_support.funding_organization" "Department of Energy (DOE, United States)" "United States" "_pdbx_audit_support.funding_organization" "Department of Biotechnology (DBT, India)" India "_pdbx_audit_support.funding_organization" "Department of Health & Human Services (HHS)" "United States" "_pdbx_audit_support.funding_organization" "Department of Science and Innovation, South Africa" "South Africa" "_pdbx_audit_support.funding_organization" "Department of Science & Technology (DST, India)" India "_pdbx_audit_support.funding_organization" "Department of Veterans Affairs (VA, United States)" "United States" "_pdbx_audit_support.funding_organization" "Diamond Light Source" "United Kingdom" "_pdbx_audit_support.funding_organization" "DOC Fellowship of the Austrian Academy of Sciences" Austria "_pdbx_audit_support.funding_organization" "Dutch Kidney Foundation" Netherlands "_pdbx_audit_support.funding_organization" "Ecole polytechnique" France "_pdbx_audit_support.funding_organization" "EIPOD fellowship under Marie Sklodowska-Curie Actions COFUND" Germany "_pdbx_audit_support.funding_organization" "The Ehlers-Danlos Society" "United States" "_pdbx_audit_support.funding_organization" "Elite Network of Bavaria" Germany "_pdbx_audit_support.funding_organization" "Emergence program from Universite Grenoble Alpes" France "_pdbx_audit_support.funding_organization" "Emerson Collective" "United States" "_pdbx_audit_support.funding_organization" "Engineering and Physical Sciences Research Council" "United Kingdom" "_pdbx_audit_support.funding_organization" "Enterprise Ireland" Ireland "_pdbx_audit_support.funding_organization" "ETH Zurich" Switzerland "_pdbx_audit_support.funding_organization" "Estonian Research Council" Estonia "_pdbx_audit_support.funding_organization" "European Commission" "European Union" "_pdbx_audit_support.funding_organization" "European Communitys Seventh Framework Programme" "European Union" "_pdbx_audit_support.funding_organization" "European Cooperation in Science and Technology (COST) action" "European Union" "_pdbx_audit_support.funding_organization" "European Foundation for the Study of Diabetes (EFSD)" "European Union" "_pdbx_audit_support.funding_organization" "European Institute of Chemistry and Biology (IECB)" France "_pdbx_audit_support.funding_organization" "European Molecular Biology Organization (EMBO)" "European Union" "_pdbx_audit_support.funding_organization" "European Regional Development Fund" "European Union" "_pdbx_audit_support.funding_organization" "European Research Council (ERC)" "European Union" "_pdbx_audit_support.funding_organization" "European Union (EU)" "European Union" "_pdbx_audit_support.funding_organization" "F. Hoffmann-La Roche LTD" Switzerland "_pdbx_audit_support.funding_organization" "Finnish Cultural Foundation" Finland "_pdbx_audit_support.funding_organization" "Flanders Innovation & Entrepreneurship (VLAIO)" Belgium "_pdbx_audit_support.funding_organization" "Florence Instruct-ERIC Center" Italy "_pdbx_audit_support.funding_organization" "Fondation ARC" France "_pdbx_audit_support.funding_organization" "Foundation for Barnes-Jewish Hospital" "United States" "_pdbx_audit_support.funding_organization" "Foundation for Medical Research (France)" France "_pdbx_audit_support.funding_organization" "Foundation for Polish Science" Poland "_pdbx_audit_support.funding_organization" "Fondation pour la Recherche Medicale (FRM)" France "_pdbx_audit_support.funding_organization" "Foundation for Science and Technology (FCT)" Portugal "_pdbx_audit_support.funding_organization" "Foundation for Science and Technology (FST)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Fondazione CARIPLO" Italy "_pdbx_audit_support.funding_organization" "Fondazione Ricerca Fibrosi Cistica" Italy "_pdbx_audit_support.funding_organization" "Fonds de Recherche du Quebec - Nature et Technologies (FRQNT)" Canada "_pdbx_audit_support.funding_organization" "Fonds de Recherche du Quebec - Sante (FRQS)" Canada "_pdbx_audit_support.funding_organization" "Fonds National de la Recherche Scientifique (FNRS)" Belgium "_pdbx_audit_support.funding_organization" "Fonds de la Recherche Scientifique (FNRS)" Belgium "_pdbx_audit_support.funding_organization" "French Alternative Energies and Atomic Energy Commission (CEA)" France "_pdbx_audit_support.funding_organization" "French Infrastructure for Integrated Structural Biology (FRISBI)" France "_pdbx_audit_support.funding_organization" "French League Against Cancer" France "_pdbx_audit_support.funding_organization" "French Ministry of Armed Forces" France "_pdbx_audit_support.funding_organization" "French Muscular Dystrophy Association" France "_pdbx_audit_support.funding_organization" "French National Institute of Agricultural Research (INRAE)" France "_pdbx_audit_support.funding_organization" "French National Research Agency" France "_pdbx_audit_support.funding_organization" "Friedreichs Ataxia Research Alliance (FARA)" "United States" "_pdbx_audit_support.funding_organization" "Fundacao para a Ciencia e a Tecnologia" Portugal "_pdbx_audit_support.funding_organization" "Future Leader Fellowship" "United Kingdom" "_pdbx_audit_support.funding_organization" "Gatsby Charitable Foundation" "United Kingdom" "_pdbx_audit_support.funding_organization" "General Secretariat for Research and Technology (GSRT)" "European Union" "_pdbx_audit_support.funding_organization" "Generalitat de Catalunya" Spain "_pdbx_audit_support.funding_organization" "Generalitat Valenciana" Spain "_pdbx_audit_support.funding_organization" "German Academic Scholarship Foundation" Germany "_pdbx_audit_support.funding_organization" "German Federal Ministry for Economic Affairs and Energy" Germany "_pdbx_audit_support.funding_organization" "German Federal Ministry for Education and Research" Germany "_pdbx_audit_support.funding_organization" "German-Israeli Foundation for Research and Development" Germany "_pdbx_audit_support.funding_organization" "German Research Foundation (DFG)" Germany "_pdbx_audit_support.funding_organization" "Germanys Excellence Strategy" Germany "_pdbx_audit_support.funding_organization" "Gerty Cori Programme, Medical Faculty, University of Munster" Germany "_pdbx_audit_support.funding_organization" "Ghent University Special Research Fund (BOF)" Belgium "_pdbx_audit_support.funding_organization" "GHR Foundation" "United States" "_pdbx_audit_support.funding_organization" "Global Challenges Research Fund" "United Kingdom" "_pdbx_audit_support.funding_organization" "Global Health Innovative Technology Fund" Japan "_pdbx_audit_support.funding_organization" "Grant Agency of the Czech Republic" "Czech Republic" "_pdbx_audit_support.funding_organization" "Grenoble Alliance for Integrated Structural Cell Biology (GRAL)" France "_pdbx_audit_support.funding_organization" "Grenoble Instruct-ERIC Center (ISBG)" France "_pdbx_audit_support.funding_organization" "H2020 Marie Curie Actions of the European Commission" "European Union" "_pdbx_audit_support.funding_organization" Health-Holland Netherlands "_pdbx_audit_support.funding_organization" "Health Research Council (HRC)" "New Zealand" "_pdbx_audit_support.funding_organization" "Helen Hay Whitney Foundation" "United States" "_pdbx_audit_support.funding_organization" "Hellenic Foundation for Research and Innovation (HFRI)" Greece "_pdbx_audit_support.funding_organization" "Helmholtz Association" Germany "_pdbx_audit_support.funding_organization" "Heritage Medical Research Institute" "United States" "_pdbx_audit_support.funding_organization" "Herman Frasch Foundation" "United States" "_pdbx_audit_support.funding_organization" "Hessian Ministry of Science, Higher Education and Art (HMWK)" Germany "_pdbx_audit_support.funding_organization" "Heidelberg ImmunoTherapeutics GmbH" Germany "_pdbx_audit_support.funding_organization" "Higher Education Funding Council for England" "United Kingdom" "_pdbx_audit_support.funding_organization" "Howard Hughes Medical Institute (HHMI)" "United States" "_pdbx_audit_support.funding_organization" "Human Frontier Science Program (HFSP)" France "_pdbx_audit_support.funding_organization" "Hungarian Academy of Sciences" Hungary "_pdbx_audit_support.funding_organization" "Hungarian Ministry of Finance" Hungary "_pdbx_audit_support.funding_organization" "Hungarian National Research, Development and Innovation Office" Hungary "_pdbx_audit_support.funding_organization" "Imperial College London" "United Kingdom" "_pdbx_audit_support.funding_organization" "Independent Research Fund Denmark - Medical Sciences" Denmark "_pdbx_audit_support.funding_organization" "Independent Research Fund Denmark - Technology and Production Sciences" Denmark "_pdbx_audit_support.funding_organization" "Indian Council of Medical Research" India "_pdbx_audit_support.funding_organization" Innoviris Belgium "_pdbx_audit_support.funding_organization" "Instruct-ERIC Center (Strasbourg Centre)" France "_pdbx_audit_support.funding_organization" "Instruct-ERIC Center (Helsinki)" Finland "_pdbx_audit_support.funding_organization" iNEXT "European Union" "_pdbx_audit_support.funding_organization" iNEXT-Discovery "European Union" "_pdbx_audit_support.funding_organization" Innosuisse "European Union" "_pdbx_audit_support.funding_organization" "Innovate UK" "United Kingdom" "_pdbx_audit_support.funding_organization" "Innovative Medicines Initiative" Switzerland "_pdbx_audit_support.funding_organization" "Institut Laue-Langevin" France "_pdbx_audit_support.funding_organization" "Institut National de la Sante et de la Recherche Medicale (INSERM)" France "_pdbx_audit_support.funding_organization" "Institut National du Cancer (inCA)" France "_pdbx_audit_support.funding_organization" "Institute for Integrative Biology of the Cell (I2BC)" France "_pdbx_audit_support.funding_organization" "Institute of Chemical Physics Russian Academy of Science" "Russian Federation" "_pdbx_audit_support.funding_organization" "International AIDS Vaccine Initiative" "United States" "_pdbx_audit_support.funding_organization" "Irish Research Council" Ireland "_pdbx_audit_support.funding_organization" "Israel Ministry of Science and Technology" Israel "_pdbx_audit_support.funding_organization" "Israel Science Foundation" Israel "_pdbx_audit_support.funding_organization" "Italian Association for Cancer Research" Italy "_pdbx_audit_support.funding_organization" "Italian Ministry of Education" Italy "_pdbx_audit_support.funding_organization" "Italian Ministry of Health" Italy "_pdbx_audit_support.funding_organization" "Italian Medicines Agency" Italy "_pdbx_audit_support.funding_organization" "Italian National Research Council (CNR)" Italy "_pdbx_audit_support.funding_organization" "Jacob and Lena Joels Memorial Foundation, Hebrew University of Jerusalem" Israel "_pdbx_audit_support.funding_organization" "Jack Ma Foundation" China "_pdbx_audit_support.funding_organization" "Jane and Aatos Erkko Foundation" Finland "_pdbx_audit_support.funding_organization" "Jane Coffin Childs (JCC) Fund" "United States" "_pdbx_audit_support.funding_organization" "Japan Agency for Medical Research and Development (AMED)" Japan "_pdbx_audit_support.funding_organization" "Japan Science and Technology" Japan "_pdbx_audit_support.funding_organization" "Japan Society for the Promotion of Science (JSPS)" Japan "_pdbx_audit_support.funding_organization" "Jardine Foundation" "Hong Kong" "_pdbx_audit_support.funding_organization" "Joachim Herz Stiftung" Germany "_pdbx_audit_support.funding_organization" "John Innes Foundation" "United Kingdom" "_pdbx_audit_support.funding_organization" "Johns Hopkins University" "United States" "_pdbx_audit_support.funding_organization" "Joint Supercomputer Center of the Russian Academy of Sciences" "Russian Federation" "_pdbx_audit_support.funding_organization" "Junta de Castilla y Leon, Consejeria de Educacion y Cultura y Fondo Social Europeo" Spain "_pdbx_audit_support.funding_organization" "Kay Kendall Leukaemia Fund" "United Kingdom" "_pdbx_audit_support.funding_organization" "Kempe Foundation" Sweden "_pdbx_audit_support.funding_organization" "Kidney Research UK" "United Kingdom" "_pdbx_audit_support.funding_organization" "Knut and Alice Wallenberg Foundation" Sweden "_pdbx_audit_support.funding_organization" "KU Leuven" Belgium "_pdbx_audit_support.funding_organization" "La Caixa Foundation" Spain "_pdbx_audit_support.funding_organization" "La ligue contre le cancer" France "_pdbx_audit_support.funding_organization" "La Region Occitanie" Italy "_pdbx_audit_support.funding_organization" "Laboratories of Excellence (LabEx)" France "_pdbx_audit_support.funding_organization" "Leducq Foundation" France "_pdbx_audit_support.funding_organization" "Leibniz Association" Germany "_pdbx_audit_support.funding_organization" "Leukemia & Lymphoma Society" "United States" "_pdbx_audit_support.funding_organization" "Leverhulme Trust" "United Kingdom" "_pdbx_audit_support.funding_organization" LOreal-UNESCO France "_pdbx_audit_support.funding_organization" "Louis-Jeantet Foundation" Switzerland "_pdbx_audit_support.funding_organization" "LOEWE Center DRUID" Germany "_pdbx_audit_support.funding_organization" "Ludwig Institute for Cancer Research (LICR)" "United States" "_pdbx_audit_support.funding_organization" Lundbeckfonden Denmark "_pdbx_audit_support.funding_organization" "Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg" Luxembourg "_pdbx_audit_support.funding_organization" "Lustgarten Foundation" "United States" "_pdbx_audit_support.funding_organization" "Marie Sklodowska-Curie Actions, FragNET ITN" "European Union" "_pdbx_audit_support.funding_organization" "Marsden Fund" "New Zealand" "_pdbx_audit_support.funding_organization" "Maryland Stem Cell Research Fund" "United States" "_pdbx_audit_support.funding_organization" "Massachusetts Consortium on Pathogen Readiness (MassCPR)" "United States" "_pdbx_audit_support.funding_organization" "Max IV Laboratory" Sweden "_pdbx_audit_support.funding_organization" "Max Planck Bristol Centre for Minimal Biology - University of Bristol" "United Kingdom" "_pdbx_audit_support.funding_organization" "Max Planck Society" Germany "_pdbx_audit_support.funding_organization" "Medical Research Council (MRC, Canada)" Canada "_pdbx_audit_support.funding_organization" "McKnight Foundation" "United States" "_pdbx_audit_support.funding_organization" "Medical Research Council (MRC, United Kingdom)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Mercatus Center" "United States" "_pdbx_audit_support.funding_organization" "Michael J. Fox Foundation" "United States" "_pdbx_audit_support.funding_organization" "Minas Gerais State Agency for Research and Development (FAPEMIG)" Brazil "_pdbx_audit_support.funding_organization" "Ministerio de Ciencia e Innovacion (MCIN)" Spain "_pdbx_audit_support.funding_organization" "Ministero dell Universita e della Ricerca" Italy "_pdbx_audit_support.funding_organization" "Ministry of Agriculture, Forestry and Fisheries (MAFF)" Japan "_pdbx_audit_support.funding_organization" "Ministry of Business, Innovation and Employment (New Zealand)" "New Zealand" "_pdbx_audit_support.funding_organization" "Ministry of Economy and Competitiveness (MINECO)" Spain "_pdbx_audit_support.funding_organization" "Ministry of Education (MoE, China)" China "_pdbx_audit_support.funding_organization" "Ministry of Education (MoE, Czech Republic)" "Czech Republic" "_pdbx_audit_support.funding_organization" "Ministry of Education (MoE, Korea)" "Korea, Republic Of" "_pdbx_audit_support.funding_organization" "Ministry of Education (MoE, Singapore)" Singapore "_pdbx_audit_support.funding_organization" "Ministry of Education and Science of the Republic of Kazakhstan" Kazakhstan "_pdbx_audit_support.funding_organization" "Ministry of Education and Science of the Russian Federation" "Russian Federation" "_pdbx_audit_support.funding_organization" "Ministry of Education, Culture, Sports, Science and Technology (Japan)" Japan "_pdbx_audit_support.funding_organization" "Ministry of Education, Youth and Sports of the Czech Republic" "Czech Republic" "_pdbx_audit_support.funding_organization" "Ministry of Human Capacities" Hungary "_pdbx_audit_support.funding_organization" "Ministry of Science and Higher Education of the Russian Federation" "Russian Federation" "_pdbx_audit_support.funding_organization" "Ministry of Science, Education and Sports of the Republic of Croatia" Croatia "_pdbx_audit_support.funding_organization" "Ministry of Science, ICT and Future Planning (MSIP)" "Korea, Republic Of" "_pdbx_audit_support.funding_organization" "Ministry of Science, Technology and Innovation (MOSTI, Malaysia)" Malaysia "_pdbx_audit_support.funding_organization" "Ministry of Science and Higher Education (Poland)" Poland "_pdbx_audit_support.funding_organization" "Ministry of Science and Technology (MoST, China)" China "_pdbx_audit_support.funding_organization" "Ministry of Science and Technology (MoST, Taiwan)" Taiwan "_pdbx_audit_support.funding_organization" "Mizutani Foundation for Glycoscience" Japan "_pdbx_audit_support.funding_organization" "Molecular and Cell Biology and Postgenomic Technologies" Hungary "_pdbx_audit_support.funding_organization" "Monash Warwick Alliance" Australia "_pdbx_audit_support.funding_organization" "Monash University/ARC Centre of Excellence in Advanced Molecular Imaging Alliance" Australia "_pdbx_audit_support.funding_organization" "Montpellier University of Excellence (MUSE)" France "_pdbx_audit_support.funding_organization" "National Aeronautics and Space Administration (NASA, United States)" "United States" "_pdbx_audit_support.funding_organization" "National Authority for Scientific Research in Romania (ANCS)" Romania "_pdbx_audit_support.funding_organization" "National Basic Research Program of China (973 Program)" China "_pdbx_audit_support.funding_organization" "National Center for Genetic Engineering and Biotechnology (Thailand)" Thailand "_pdbx_audit_support.funding_organization" "National Center for Research and Development (Poland)" Poland "_pdbx_audit_support.funding_organization" "National Fund for Scientific Research" Belgium "_pdbx_audit_support.funding_organization" "National Health and Medical Research Council (NHMRC, Australia)" Australia "_pdbx_audit_support.funding_organization" "National Institute of Food and Agriculture (NIFA, United States)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/Eunice Kennedy Shriver National Institute of Child Health & Human Development (NIH/NICHD)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/John E. Fogarty International Center (NIH/FIC)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Cancer Institute (NIH/NCI)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Center for Advancing Translational Sciences (NIH/NCATS)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Center for Complementary and Integrative Health (NIH/NCCIH)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Center for Research Resources (NIH/NCRR)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Eye Institute (NIH/NEI)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Human Genome Research Institute (NIH/NHGRI)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIH/NIAMS)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Alcohol Abuse and Alcoholism (NIH/NIAAA)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering (NIH/NIBIB)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Dental and Craniofacial Research (NIH/NIDCR)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Diabetes and Digestive and Kidney Disease (NIH/NIDDK)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Mental Health (NIH/NIMH)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Minority Health and Health Disparities (NIH/NIMHD)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute of Neurological Disorders and Stroke (NIH/NINDS)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Deafness and Other Communication Disorders (NIH/NIDCD)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Drug Abuse (NIH/NIDA)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Library of Medicine (NIH/NLM)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/National Institute on Aging (NIH/NIA)" "United States" "_pdbx_audit_support.funding_organization" "National Institutes of Health/Office of the Director" "United States" "_pdbx_audit_support.funding_organization" "National Natural Science Foundation of China (NSFC)" China "_pdbx_audit_support.funding_organization" "National Research Council (NRC, Argentina)" Argentina "_pdbx_audit_support.funding_organization" "National Research Development and Innovation Office (NKFIH)" Hungary "_pdbx_audit_support.funding_organization" "National Research Foundation (NRF, Korea)" "Korea, Republic Of" "_pdbx_audit_support.funding_organization" "National Research Foundation (NRF, Singapore)" Singapore "_pdbx_audit_support.funding_organization" "National Research Foundation in South Africa" "South Africa" "_pdbx_audit_support.funding_organization" "National Science Council (NSC, Taiwan)" Taiwan "_pdbx_audit_support.funding_organization" "National Science Foundation (NSF, China)" China "_pdbx_audit_support.funding_organization" "National Science Foundation (NSF, United States)" "United States" "_pdbx_audit_support.funding_organization" "National Virtual Biotechnology Laboratory (NVBL)" "United States" "_pdbx_audit_support.funding_organization" "National Scientific and Technical Research Council (CONICET)" Argentina "_pdbx_audit_support.funding_organization" "NATO Science for Peace and Security Program" Belgium "_pdbx_audit_support.funding_organization" "Natural Environment Research Council (NERC)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Natural Sciences and Engineering Research Council (NSERC, Canada)" Canada "_pdbx_audit_support.funding_organization" "Netherlands Organisation for Scientific Research (NWO)" Netherlands "_pdbx_audit_support.funding_organization" "NextGenerationEU-MUR PNRR Extended Partnership initiative on Emerging Infectious Diseases (INF-ACT)" Italy "_pdbx_audit_support.funding_organization" "New Energy and Industrial Technology Development Organization (NEDO)" Japan "_pdbx_audit_support.funding_organization" "Norwegian Cancer Society" Norway "_pdbx_audit_support.funding_organization" "Norwegian Research Council" Norway "_pdbx_audit_support.funding_organization" "Not funded" . "_pdbx_audit_support.funding_organization" "Novartis FreeNovation" . "_pdbx_audit_support.funding_organization" "Novo Nordisk Foundation" Denmark "_pdbx_audit_support.funding_organization" "Obel Family Foundation" Denmark "_pdbx_audit_support.funding_organization" "Office of Naval Research (ONR)" "United States" "_pdbx_audit_support.funding_organization" "Oncode Institute" Netherlands "_pdbx_audit_support.funding_organization" "Ontario Early Researcher Awards" Canada "_pdbx_audit_support.funding_organization" "Ontario Institute for Cancer Research" Canada "_pdbx_audit_support.funding_organization" "Ontario Ministry of Colleges and Universities" Canada "_pdbx_audit_support.funding_organization" "Ontario Research Fund" Canada "_pdbx_audit_support.funding_organization" OpenPlant "United Kingdom" "_pdbx_audit_support.funding_organization" "Other government" . "_pdbx_audit_support.funding_organization" "Other private" . "_pdbx_audit_support.funding_organization" "Palacky University in Olomouc" "Czech Republic" "_pdbx_audit_support.funding_organization" "Parker Institute for Cancer Immunotherapy" "United States" "_pdbx_audit_support.funding_organization" "Partnership for Structural Biology (PSB)" France "_pdbx_audit_support.funding_organization" "Pasteur Institute" France "_pdbx_audit_support.funding_organization" "Polish National Science Centre" Poland "_pdbx_audit_support.funding_organization" "Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPIIT)" Mexico "_pdbx_audit_support.funding_organization" "Promedica Siftung" Switzerland "_pdbx_audit_support.funding_organization" "Qatar Foundation" Qatar "_pdbx_audit_support.funding_organization" "Queen Mary University of London" "United Kingdom" "_pdbx_audit_support.funding_organization" "Region Auvergne Rhone Alpes" France "_pdbx_audit_support.funding_organization" "Regione Lazio (Italy)" Italy "_pdbx_audit_support.funding_organization" "Research Council of Lithuania" Lithuania "_pdbx_audit_support.funding_organization" "Research Council of Norway" Norway "_pdbx_audit_support.funding_organization" "Research England" "United Kingdom" "_pdbx_audit_support.funding_organization" "Research Foundation - Flanders (FWO)" Belgium "_pdbx_audit_support.funding_organization" "Richard and Susan Smith Family Foundation" "United States" "_pdbx_audit_support.funding_organization" "Rita Allen Foundation" "United States" "_pdbx_audit_support.funding_organization" "Robert A. Welch Foundation" "United States" "_pdbx_audit_support.funding_organization" "Roechling Stiftung" Germany "_pdbx_audit_support.funding_organization" "ROME Therapeutics, Inc." "United States" "_pdbx_audit_support.funding_organization" "Rosetrees Trust" "United Kingdom" "_pdbx_audit_support.funding_organization" "Royal Society" "United Kingdom" "_pdbx_audit_support.funding_organization" "Royal Society of New Zealand" "New Zealand" "_pdbx_audit_support.funding_organization" "Rural Development Administration" "United States" "_pdbx_audit_support.funding_organization" "Russian Federation President Grant" "Russian Federation" "_pdbx_audit_support.funding_organization" "Russian Foundation for Basic Research" "Russian Federation" "_pdbx_audit_support.funding_organization" "Russian Science Foundation" "Russian Federation" "_pdbx_audit_support.funding_organization" "Samsung Science and Technology Foundation" "Korea, Republic Of" "_pdbx_audit_support.funding_organization" "Sao Paulo Research Foundation (FAPESP)" Brazil "_pdbx_audit_support.funding_organization" "Sarcoma UK" "United Kingdom" "_pdbx_audit_support.funding_organization" "Saudi Ministry of Education" "Saudi Arabia" "_pdbx_audit_support.funding_organization" "Science and Engineering Research Board (SERB)" India "_pdbx_audit_support.funding_organization" "Science Foundation Ireland" Ireland "_pdbx_audit_support.funding_organization" "Science and Technology Funding Council" "United Kingdom" "_pdbx_audit_support.funding_organization" "Seneca Foundation" "United States" "_pdbx_audit_support.funding_organization" "Service public de Wallonie" Belgium "_pdbx_audit_support.funding_organization" "Shapiro-Silverberg Fund for the Advancement of Translational Research" "United States" "_pdbx_audit_support.funding_organization" "Shirley Boyde Foundation" "Hong Kong" "_pdbx_audit_support.funding_organization" "Sigrid Juselius Foundation" Finland "_pdbx_audit_support.funding_organization" "Simons Foundation" "United States" "_pdbx_audit_support.funding_organization" "South African Medical Research Council self-initiated research grant (SAMRC SIR Grant)" "South Africa" "_pdbx_audit_support.funding_organization" "Spanish Ministry of Economy and Competitiveness" Spain "_pdbx_audit_support.funding_organization" "Spanish Ministry of Science, Innovation, and Universities" Spain "_pdbx_audit_support.funding_organization" "Spanish National Research Council" Spain "_pdbx_audit_support.funding_organization" "Spar Nord Foundation" Denmark "_pdbx_audit_support.funding_organization" "Slovenian Research Agency" Slovenia "_pdbx_audit_support.funding_organization" "St. Petersburg State University" "Russian Federation" "_pdbx_audit_support.funding_organization" "Sven and Dagmar Salens Foundation" Sweden "_pdbx_audit_support.funding_organization" "Sven och Lilly Lawskis fond for naturvetenskaplig forskning" Sweden "_pdbx_audit_support.funding_organization" "Swedish Energy Agency" Sweden "_pdbx_audit_support.funding_organization" "Swedish Research Council" Sweden "_pdbx_audit_support.funding_organization" "Swiss Cancer League" Switzerland "_pdbx_audit_support.funding_organization" "Swiss Nanoscience Institute" Switzerland "_pdbx_audit_support.funding_organization" "Swiss National Science Foundation" Switzerland "_pdbx_audit_support.funding_organization" "Swiss State Secretariat for Education, Research and Innovation" Switzerland "_pdbx_audit_support.funding_organization" "Synchrotron Light Research Institute (SLRI)" Thailand "_pdbx_audit_support.funding_organization" "Technology Agency of the Czech Republic" "Czech Republic" "_pdbx_audit_support.funding_organization" "Techical University of Denmark (DTU)" Denmark "_pdbx_audit_support.funding_organization" "TESS Research Foundation" "United States" "_pdbx_audit_support.funding_organization" "The Australian Cancer Research Fund" Australia "_pdbx_audit_support.funding_organization" "The Brian M. Davis Charitable Foundation Centenary Fellowship" Australia "_pdbx_audit_support.funding_organization" "The Carlsberg Foundation" Denmark "_pdbx_audit_support.funding_organization" "The Carnegie Trust for the Universities of Scotland" "United Kingdom" "_pdbx_audit_support.funding_organization" "The Comammox Research Platform" Austria "_pdbx_audit_support.funding_organization" "The Crafoord Foundation" Sweden "_pdbx_audit_support.funding_organization" "The Foundation for Barnes-Jewish Hospital" "United States" "_pdbx_audit_support.funding_organization" "The Francis Crick Institute" "United Kingdom" "_pdbx_audit_support.funding_organization" "The Giovanni Armenise-Harvard Foundation" "United States" "_pdbx_audit_support.funding_organization" "The Grant Agency of The University of South Bohemia" "Czech Republic" "_pdbx_audit_support.funding_organization" "The G. Harold and Leila Y. Mathers Foundation" "United States" "_pdbx_audit_support.funding_organization" "The Helen and Milton A. Kimmelman Center for Biomolecular Structure and Assembly" Israel "_pdbx_audit_support.funding_organization" "The Hospital For Sick Children Foundation" Canada "_pdbx_audit_support.funding_organization" "The Institute of Cancer Research (ICR)" "United Kingdom" "_pdbx_audit_support.funding_organization" "The Lister Institute of Preventive Medicine" "United Kingdom" "_pdbx_audit_support.funding_organization" "The Mark Foundation" "United States" "_pdbx_audit_support.funding_organization" "The Pew Charitable Trusts" "United States" "_pdbx_audit_support.funding_organization" "The Robertson Foundation" "United States" "_pdbx_audit_support.funding_organization" "The Structural Genomics Consortium (SGC)" Canada "_pdbx_audit_support.funding_organization" "The Swedish Foundation for Strategic Research" Sweden "_pdbx_audit_support.funding_organization" "The Thailand Research Fund (TRF)" Thailand "_pdbx_audit_support.funding_organization" "The Vallee Foundation Inc." "United States" "_pdbx_audit_support.funding_organization" "The Walter and Eliza Hall Institute of Medical Research" Australia "_pdbx_audit_support.funding_organization" "The Yanmar Environmental Sustainability Support Association" Japan "_pdbx_audit_support.funding_organization" "The University Grants Committee, Research Grants Council (RGC)" "Hong Kong" "_pdbx_audit_support.funding_organization" "Tobacco-Related Disease Research Program (TRDRP)" "United States" "_pdbx_audit_support.funding_organization" "Tower Cancer Research Foundation" "United States" "_pdbx_audit_support.funding_organization" "Translational Therapeutics Accelerator (TRx)" "United States" "_pdbx_audit_support.funding_organization" "Tuberous Sclerosis Association" "United States" "_pdbx_audit_support.funding_organization" "UK Research and Innovation (UKRI)" "United Kingdom" "_pdbx_audit_support.funding_organization" "United States - Israel Binational Science Foundation (BSF)" "United States" "_pdbx_audit_support.funding_organization" "United States Department of Agriculture (USDA)" "United States" "_pdbx_audit_support.funding_organization" "Universite de Toulouse" France "_pdbx_audit_support.funding_organization" "University of Alicante" Spain "_pdbx_audit_support.funding_organization" "University of Bologna" Italy "_pdbx_audit_support.funding_organization" "University of Cambridge" "United Kingdom" "_pdbx_audit_support.funding_organization" "University of College London" "United Kingdom" "_pdbx_audit_support.funding_organization" "University of Helsinki" Finland "_pdbx_audit_support.funding_organization" "University of Helsinki Research Foundation" Finland "_pdbx_audit_support.funding_organization" "University of Naples Federico II" Italy "_pdbx_audit_support.funding_organization" "University of Oxford, Medical Sciences Internal Fund (MSIF)" "United Kingdom" "_pdbx_audit_support.funding_organization" "University of Patras" Greece "_pdbx_audit_support.funding_organization" "University and Research - University of Milan" Italy "_pdbx_audit_support.funding_organization" "University of Southampton" "United Kingdom" "_pdbx_audit_support.funding_organization" "University of Vienna Research Platform Comammox" Austria "_pdbx_audit_support.funding_organization" "University of Warwick" "United Kingdom" "_pdbx_audit_support.funding_organization" "University of Zurich" Switzerland "_pdbx_audit_support.funding_organization" "Uppsala Antibiotic Center" Sweden "_pdbx_audit_support.funding_organization" "V Foundation for Cancer Research" "United States" "_pdbx_audit_support.funding_organization" "Velux Stiftung" Switzerland "_pdbx_audit_support.funding_organization" "Vidyasirimedhi Institute of Science and Technology (VISTEC)" Thailand "_pdbx_audit_support.funding_organization" "Vienna Science and Technology Fund (WWTF)" Austria "_pdbx_audit_support.funding_organization" Vinnova Sweden "_pdbx_audit_support.funding_organization" "Volkswagen Foundation" Germany "_pdbx_audit_support.funding_organization" "Vrije Universiteit Brussel" Belgium "_pdbx_audit_support.funding_organization" "W. M. Keck Foundation" "United States" "_pdbx_audit_support.funding_organization" "Walloon Excellence in Lifesciences & BIOtechnology (WELBIO)" Belgium "_pdbx_audit_support.funding_organization" "Welch Foundation" "United States" "_pdbx_audit_support.funding_organization" "Wellcome Trust" "United Kingdom" "_pdbx_audit_support.funding_organization" "Wenner-Gren Foundation" "United States" "_pdbx_audit_support.funding_organization" "Weston Havens Foundation" "United States" "_pdbx_audit_support.funding_organization" "Willowcroft Foundation" "United States" "_pdbx_audit_support.funding_organization" "Wolfson Foundation" "United Kingdom" "_pdbx_audit_support.funding_organization" "World Health Organization (WHO)" "United Kingdom" "_pdbx_audit_support.funding_organization" "Worldwide Cancer Research" "United Kingdom" "_pdbx_audit_support.funding_organization" "Yousef Jameel Scholarship" Egypt # save_ # save__pdbx_audit_support.country _item_description.description " The country/region providing the funding support for the entry." # _item.name "_pdbx_audit_support.country" _item.category_id pdbx_audit_support _item.mandatory_code no # _item_type.code line # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value _pdbx_item_enumeration.detail "_pdbx_audit_support.country" "United Kingdom" . "_pdbx_audit_support.country" "United States" . "_pdbx_audit_support.country" Japan . "_pdbx_audit_support.country" Afghanistan . "_pdbx_audit_support.country" "Aland Islands" . "_pdbx_audit_support.country" Albania . "_pdbx_audit_support.country" Algeria . "_pdbx_audit_support.country" "American Samoa" . "_pdbx_audit_support.country" Andorra . "_pdbx_audit_support.country" Angola . "_pdbx_audit_support.country" Anguilla . "_pdbx_audit_support.country" Antarctica . "_pdbx_audit_support.country" "Antigua And Barbuda" . "_pdbx_audit_support.country" Argentina . "_pdbx_audit_support.country" Armenia . "_pdbx_audit_support.country" Aruba . "_pdbx_audit_support.country" Australia . "_pdbx_audit_support.country" Austria . "_pdbx_audit_support.country" Azerbaijan . "_pdbx_audit_support.country" Bahamas . "_pdbx_audit_support.country" Bahrain . "_pdbx_audit_support.country" Bangladesh . "_pdbx_audit_support.country" Barbados . "_pdbx_audit_support.country" Belarus . "_pdbx_audit_support.country" Belgium . "_pdbx_audit_support.country" Belize . "_pdbx_audit_support.country" Benin . "_pdbx_audit_support.country" Bermuda . "_pdbx_audit_support.country" Bhutan . "_pdbx_audit_support.country" "Bolivia, Plurinational State Of" . "_pdbx_audit_support.country" "Bonaire, Sint Eustatius And Saba" . "_pdbx_audit_support.country" "Bosnia And Herzegovina" . "_pdbx_audit_support.country" Botswana . "_pdbx_audit_support.country" "Bouvet Island" . "_pdbx_audit_support.country" Brazil . "_pdbx_audit_support.country" "British Indian Ocean Territory" . "_pdbx_audit_support.country" "Brunei Darussalam" . "_pdbx_audit_support.country" Bulgaria . "_pdbx_audit_support.country" "Burkina Faso" . "_pdbx_audit_support.country" Burundi . "_pdbx_audit_support.country" Cambodia . "_pdbx_audit_support.country" Cameroon . "_pdbx_audit_support.country" Canada . "_pdbx_audit_support.country" "Cape Verde" . "_pdbx_audit_support.country" "Cayman Islands" . "_pdbx_audit_support.country" "Central African Republic" . "_pdbx_audit_support.country" Chad . "_pdbx_audit_support.country" Chile . "_pdbx_audit_support.country" China . "_pdbx_audit_support.country" "Christmas Island" . "_pdbx_audit_support.country" "Cocos (Keeling) Islands" . "_pdbx_audit_support.country" Colombia . "_pdbx_audit_support.country" Comoros . "_pdbx_audit_support.country" Congo . "_pdbx_audit_support.country" "Congo, The Democratic Republic Of The" . "_pdbx_audit_support.country" "Cook Islands" . "_pdbx_audit_support.country" "Costa Rica" . "_pdbx_audit_support.country" "Cote D'Ivoire" . "_pdbx_audit_support.country" Croatia . "_pdbx_audit_support.country" Cuba . "_pdbx_audit_support.country" Curacao . "_pdbx_audit_support.country" Cyprus . "_pdbx_audit_support.country" "Czech Republic" . "_pdbx_audit_support.country" Denmark . "_pdbx_audit_support.country" Djibouti . "_pdbx_audit_support.country" Dominica . "_pdbx_audit_support.country" "Dominican Republic" . "_pdbx_audit_support.country" Ecuador . "_pdbx_audit_support.country" Egypt . "_pdbx_audit_support.country" "El Salvador" . "_pdbx_audit_support.country" "Equatorial Guinea" . "_pdbx_audit_support.country" Eritrea . "_pdbx_audit_support.country" Estonia . "_pdbx_audit_support.country" Ethiopia . "_pdbx_audit_support.country" "European Union" . "_pdbx_audit_support.country" "Falkland Islands (Malvinas)" . "_pdbx_audit_support.country" "Faroe Islands" . "_pdbx_audit_support.country" Fiji . "_pdbx_audit_support.country" Finland . "_pdbx_audit_support.country" France . "_pdbx_audit_support.country" "French Guiana" . "_pdbx_audit_support.country" "French Polynesia" . "_pdbx_audit_support.country" "French Southern Territories" . "_pdbx_audit_support.country" Gabon . "_pdbx_audit_support.country" Gambia . "_pdbx_audit_support.country" Georgia . "_pdbx_audit_support.country" Germany . "_pdbx_audit_support.country" Ghana . "_pdbx_audit_support.country" Gibraltar . "_pdbx_audit_support.country" Greece . "_pdbx_audit_support.country" Greenland . "_pdbx_audit_support.country" Grenada . "_pdbx_audit_support.country" Guadeloupe . "_pdbx_audit_support.country" Guam . "_pdbx_audit_support.country" Guatemala . "_pdbx_audit_support.country" Guernsey . "_pdbx_audit_support.country" Guinea . "_pdbx_audit_support.country" Guinea-Bissau . "_pdbx_audit_support.country" Guyana . "_pdbx_audit_support.country" Haiti . "_pdbx_audit_support.country" "Heard Island And Mcdonald Islands" . "_pdbx_audit_support.country" "Holy See (Vatican City State)" . "_pdbx_audit_support.country" Honduras . "_pdbx_audit_support.country" "Hong Kong" . "_pdbx_audit_support.country" Hungary . "_pdbx_audit_support.country" Iceland . "_pdbx_audit_support.country" India . "_pdbx_audit_support.country" Indonesia . "_pdbx_audit_support.country" "Iran, Islamic Republic Of" . "_pdbx_audit_support.country" Iraq . "_pdbx_audit_support.country" Ireland . "_pdbx_audit_support.country" "Isle Of Man" . "_pdbx_audit_support.country" Israel . "_pdbx_audit_support.country" Italy . "_pdbx_audit_support.country" Jamaica . "_pdbx_audit_support.country" Jersey . "_pdbx_audit_support.country" Jordan . "_pdbx_audit_support.country" Kazakhstan . "_pdbx_audit_support.country" Kenya . "_pdbx_audit_support.country" Kiribati . "_pdbx_audit_support.country" "Korea, Democratic People's Republic Of" . "_pdbx_audit_support.country" "Korea, Republic Of" . "_pdbx_audit_support.country" Kuwait . "_pdbx_audit_support.country" Kyrgyzstan . "_pdbx_audit_support.country" "Lao People's Democratic Republic" . "_pdbx_audit_support.country" Latvia . "_pdbx_audit_support.country" Lebanon . "_pdbx_audit_support.country" Lesotho . "_pdbx_audit_support.country" Liberia . "_pdbx_audit_support.country" Libya . "_pdbx_audit_support.country" Liechtenstein . "_pdbx_audit_support.country" Lithuania . "_pdbx_audit_support.country" Luxembourg . "_pdbx_audit_support.country" Macao . "_pdbx_audit_support.country" Macedonia . "_pdbx_audit_support.country" Madagascar . "_pdbx_audit_support.country" Malawi . "_pdbx_audit_support.country" Malaysia . "_pdbx_audit_support.country" Maldives . "_pdbx_audit_support.country" Mali . "_pdbx_audit_support.country" Malta . "_pdbx_audit_support.country" "Marshall Islands" . "_pdbx_audit_support.country" Martinique . "_pdbx_audit_support.country" Mauritania . "_pdbx_audit_support.country" Mauritius . "_pdbx_audit_support.country" Mayotte . "_pdbx_audit_support.country" Mexico . "_pdbx_audit_support.country" "Micronesia, Federated States Of" . "_pdbx_audit_support.country" "Moldova, Republic Of" . "_pdbx_audit_support.country" Monaco . "_pdbx_audit_support.country" Mongolia . "_pdbx_audit_support.country" Montenegro . "_pdbx_audit_support.country" Montserrat . "_pdbx_audit_support.country" Morocco . "_pdbx_audit_support.country" Mozambique . "_pdbx_audit_support.country" Myanmar . "_pdbx_audit_support.country" Namibia . "_pdbx_audit_support.country" Nauru . "_pdbx_audit_support.country" Nepal . "_pdbx_audit_support.country" Netherlands . "_pdbx_audit_support.country" "New Caledonia" . "_pdbx_audit_support.country" "New Zealand" . "_pdbx_audit_support.country" Nicaragua . "_pdbx_audit_support.country" Niger . "_pdbx_audit_support.country" Nigeria . "_pdbx_audit_support.country" Niue . "_pdbx_audit_support.country" "Norfolk Island" . "_pdbx_audit_support.country" "Northern Mariana Islands" . "_pdbx_audit_support.country" Norway . "_pdbx_audit_support.country" Oman . "_pdbx_audit_support.country" Pakistan . "_pdbx_audit_support.country" Palau . "_pdbx_audit_support.country" "Palestinian Territory" . "_pdbx_audit_support.country" Panama . "_pdbx_audit_support.country" "Papua New Guinea" . "_pdbx_audit_support.country" Paraguay . "_pdbx_audit_support.country" Peru . "_pdbx_audit_support.country" Philippines . "_pdbx_audit_support.country" Pitcairn . "_pdbx_audit_support.country" Poland . "_pdbx_audit_support.country" Portugal . "_pdbx_audit_support.country" "Puerto Rico" . "_pdbx_audit_support.country" Qatar . "_pdbx_audit_support.country" Reunion . "_pdbx_audit_support.country" Romania . "_pdbx_audit_support.country" "Russian Federation" . "_pdbx_audit_support.country" Rwanda . "_pdbx_audit_support.country" "Saint Barthelemy" . "_pdbx_audit_support.country" "Saint Helena, Ascension And Tristan Da Cunha" . "_pdbx_audit_support.country" "Saint Kitts And Nevis" . "_pdbx_audit_support.country" "Saint Lucia" . "_pdbx_audit_support.country" "Saint Martin (French Part)" . "_pdbx_audit_support.country" "Saint Pierre And Miquelon" . "_pdbx_audit_support.country" "Saint Vincent And The Grenadines" . "_pdbx_audit_support.country" Samoa . "_pdbx_audit_support.country" "San Marino" . "_pdbx_audit_support.country" "Sao Tome And Principe" . "_pdbx_audit_support.country" "Saudi Arabia" . "_pdbx_audit_support.country" Senegal . "_pdbx_audit_support.country" Serbia . "_pdbx_audit_support.country" Seychelles . "_pdbx_audit_support.country" "Sierra Leone" . "_pdbx_audit_support.country" Singapore . "_pdbx_audit_support.country" "Sint Maarten (Dutch Part)" . "_pdbx_audit_support.country" Slovakia . "_pdbx_audit_support.country" Slovenia . "_pdbx_audit_support.country" "Solomon Islands" . "_pdbx_audit_support.country" Somalia . "_pdbx_audit_support.country" "South Africa" . "_pdbx_audit_support.country" "South Georgia And The South Sandwich Islands" . "_pdbx_audit_support.country" "South Sudan" . "_pdbx_audit_support.country" Spain . "_pdbx_audit_support.country" "Sri Lanka" . "_pdbx_audit_support.country" Sudan . "_pdbx_audit_support.country" Suriname . "_pdbx_audit_support.country" "Svalbard And Jan Mayen" . "_pdbx_audit_support.country" Swaziland . "_pdbx_audit_support.country" Sweden . "_pdbx_audit_support.country" Switzerland . "_pdbx_audit_support.country" "Syrian Arab Republic" . "_pdbx_audit_support.country" Taiwan . "_pdbx_audit_support.country" Tajikistan . "_pdbx_audit_support.country" "Tanzania, United Republic Of" . "_pdbx_audit_support.country" Thailand . "_pdbx_audit_support.country" Timor-Leste . "_pdbx_audit_support.country" Togo . "_pdbx_audit_support.country" Tokelau . "_pdbx_audit_support.country" Tonga . "_pdbx_audit_support.country" "Trinidad And Tobago" . "_pdbx_audit_support.country" Tunisia . "_pdbx_audit_support.country" Turkey . "_pdbx_audit_support.country" Turkmenistan . "_pdbx_audit_support.country" "Turks And Caicos Islands" . "_pdbx_audit_support.country" Tuvalu . "_pdbx_audit_support.country" Uganda . "_pdbx_audit_support.country" Ukraine . "_pdbx_audit_support.country" "United Arab Emirates" . "_pdbx_audit_support.country" "United States Minor Outlying Islands" . "_pdbx_audit_support.country" Uruguay . "_pdbx_audit_support.country" Uzbekistan . "_pdbx_audit_support.country" Vanuatu . "_pdbx_audit_support.country" "Venezuela, Bolivarian Republic Of" . "_pdbx_audit_support.country" "Viet Nam" . "_pdbx_audit_support.country" "Virgin Islands, British" . "_pdbx_audit_support.country" "Virgin Islands, U.S." . "_pdbx_audit_support.country" "Wallis And Futuna" . "_pdbx_audit_support.country" "Western Sahara" . "_pdbx_audit_support.country" Yemen . "_pdbx_audit_support.country" Zambia . "_pdbx_audit_support.country" Zimbabwe . # save_ # save__pdbx_audit_support.grant_number _item_description.description " The grant number associated with this source of support." # _item.name "_pdbx_audit_support.grant_number" _item.category_id pdbx_audit_support _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_audit_support.details _item_description.description " Additional details regarding the funding of this entry" # _item.name "_pdbx_audit_support.details" _item.category_id pdbx_audit_support _item.mandatory_code no # _item_type.code line # _pdbx_item_context.type WWPDB_LOCAL _pdbx_item_context.item_name "_pdbx_audit_support.details" # save_ # save__pdbx_audit_support.ordinal _item_description.description " A unique sequential integer identifier for each source of support for this entry." # _item.name "_pdbx_audit_support.ordinal" _item.category_id pdbx_audit_support _item.mandatory_code yes # _item_type.code int # loop_ _item_examples.case 1 2 3 # save_ # save_pdbx_sifts_xref_db _category.description "pdbx_sifts_xref_db describes residue-level cross-references to external databases." _category.id pdbx_sifts_xref_db _category.mandatory_code no # loop_ _category_key.name "_pdbx_sifts_xref_db.entity_id" "_pdbx_sifts_xref_db.asym_id" "_pdbx_sifts_xref_db.seq_id_ordinal" "_pdbx_sifts_xref_db.seq_id" # loop_ _category_group.id inclusive_group pdbx_group reference_sequence_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_sifts_xref_db.entity_id 1 _pdbx_sifts_xref_db.asym_id A _pdbx_sifts_xref_db.seq_id_ordinal 1 _pdbx_sifts_xref_db.seq_id 254 _pdbx_sifts_xref_db.mon_id ILE _pdbx_sifts_xref_db.mon_id_one_letter_code I _pdbx_sifts_xref_db.unp_res I _pdbx_sifts_xref_db.unp_num 50 _pdbx_sifts_xref_db.unp_acc P00720 _pdbx_sifts_xref_db.unp_segment_id 1 _pdbx_sifts_xref_db.unp_instance_id 1 _pdbx_sifts_xref_db.res_type . _pdbx_sifts_xref_db.observed 1 _pdbx_sifts_xref_db.mh_id 1 _pdbx_sifts_xref_db.xref_db_name Pfam _pdbx_sifts_xref_db.xref_db_acc PF14843 _pdbx_sifts_xref_db.xref_domain_name . _pdbx_sifts_xref_db.xref_db_segment_id 1 _pdbx_sifts_xref_db.xref_db_instance_id 1 ; # save_ # save__pdbx_sifts_xref_db.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_sifts_xref_db.entity_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sifts_xref_db.entity_id" _item_linked.parent_name "_entity.id" # save_ # save__pdbx_sifts_xref_db.asym_id _item_description.description ; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_pdbx_sifts_xref_db.asym_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sifts_xref_db.asym_id" _item_linked.parent_name "_struct_asym.id" # loop_ _item_examples.case 1 A 2B3 # save_ # save__pdbx_sifts_xref_db.seq_id_ordinal _item_description.description ; The value of pdbx_sifts_xref_db.seq_id_ordinal identifies a distinct residue specific cross-reference record in the _pdbx_sifts_xref_db category. ; # _item.name "_pdbx_sifts_xref_db.seq_id_ordinal" _item.category_id pdbx_sifts_xref_db _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_sifts_xref_db.seq_id _item_description.description ; This data item is an effective pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_sifts_xref_db.seq_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_sifts_xref_db.mon_id _item_description.description " This data item is an effective pointer to _entity_poly_seq.mon_id." # _item.name "_pdbx_sifts_xref_db.mon_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code yes # _item_type.code ucode # save_ # save__pdbx_sifts_xref_db.mon_id_one_letter_code _item_description.description " Describes the standard polymer component of _pdbx_sifts_xref_db.mon_id as one-letter code" # _item.name "_pdbx_sifts_xref_db.mon_id_one_letter_code" _item.category_id pdbx_sifts_xref_db _item.mandatory_code yes # _item_type.code ucode # loop_ _item_examples.case _item_examples.detail A alanine R arginine N asparagine D "aspartic acid" C cysteine Q glutamine E "glutamic acid" G glycine H histidine I isoleucine L leucine K lysine M methionine F phenylalanine P proline O pyrrolysine U selenocysteine S serine T threonine W tryptophan Y tyrosine V valine X other # save_ # save__pdbx_sifts_xref_db.unp_res _item_description.description ; Describes the residue type, in one-letter code, at the corresponding residue position of the related UniProt match ; # _item.name "_pdbx_sifts_xref_db.unp_res" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case _item_examples.detail A alanine R arginine N asparagine D "aspartic acid" C cysteine Q glutamine E "glutamic acid" G glycine H histidine I isoleucine L leucine K lysine M methionine F phenylalanine P proline U selenocysteine S serine T threonine W tryptophan Y tyrosine V valine X other # save_ # save__pdbx_sifts_xref_db.unp_num _item_description.description ; The sequence position of the UniProt entry that corresponds to the residue mapping. ; # _item.name "_pdbx_sifts_xref_db.unp_num" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_sifts_xref_db.unp_acc _item_description.description " The UniProt accession code for the mapped entry" # _item.name "_pdbx_sifts_xref_db.unp_acc" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_sifts_xref_db.unp_segment_id _item_description.description ; The pdbx_sifts_xref_db UniProt segment ID refers to the distinct contiguous residue-range segments with a UniProt residue mapping. ; # _item.name "_pdbx_sifts_xref_db.unp_segment_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_sifts_xref_db.unp_instance_id _item_description.description ; The pdbx_sifts_xref_db UniProt instance ID refers to distinct UniProt residue mappings for a given position (i.e. the same segment, residue, asym, & entity). ; # _item.name "_pdbx_sifts_xref_db.unp_instance_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_sifts_xref_db.res_type _item_description.description ; A description of the difference between the entity sequence position residue type and that in the mapped UniProt entry. ; # _item.name "_pdbx_sifts_xref_db.res_type" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "engineered mutation" "cloning artifact" variant "expression tag" insertion deletion chromophore linker conflict acetylation amidation "initiating methionine" "modified residue" microheterogeneity "microheterogeneity/modified residue" # save_ # save__pdbx_sifts_xref_db.observed _item_description.description " Describes whether or not a reside has atomic coordinates in the corresponding model." # _item.name "_pdbx_sifts_xref_db.observed" _item.category_id pdbx_sifts_xref_db _item.mandatory_code yes # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # save_ # save__pdbx_sifts_xref_db.mh_id _item_description.description " An index value corresponding to the instance of microheterogeneity per residue" # _item.name "_pdbx_sifts_xref_db.mh_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_sifts_xref_db.xref_db_name _item_description.description " The name of additional external databases with residue level mapping." # _item.name "_pdbx_sifts_xref_db.xref_db_name" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_sifts_xref_db.xref_db_acc _item_description.description " The accession code related to the additional external database entry." # _item.name "_pdbx_sifts_xref_db.xref_db_acc" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_sifts_xref_db.xref_domain_name _item_description.description " The domain name defined by the external database." # _item.name "_pdbx_sifts_xref_db.xref_domain_name" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_sifts_xref_db.xref_db_segment_id _item_description.description ; The pdbx_sifts_xref_db xref segment ID refers to a distinct contiguous residue-range segment for a mapping to a specific external database. ; # _item.name "_pdbx_sifts_xref_db.xref_db_segment_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code int # save_ # save__pdbx_sifts_xref_db.xref_db_instance_id _item_description.description " The instance identifier defined by the external database." # _item.name "_pdbx_sifts_xref_db.xref_db_instance_id" _item.category_id pdbx_sifts_xref_db _item.mandatory_code no # _item_type.code int # save_ # save_pdbx_sifts_xref_db_segments _category.description "pdbx_sifts_xref_db_segments describes residue-range based cross-references to external databases." _category.id pdbx_sifts_xref_db_segments _category.mandatory_code no # loop_ _category_key.name "_pdbx_sifts_xref_db_segments.entity_id" "_pdbx_sifts_xref_db_segments.asym_id" "_pdbx_sifts_xref_db_segments.xref_db" "_pdbx_sifts_xref_db_segments.xref_db_acc" "_pdbx_sifts_xref_db_segments.segment_id" "_pdbx_sifts_xref_db_segments.instance_id" "_pdbx_sifts_xref_db_segments.seq_id_start" "_pdbx_sifts_xref_db_segments.seq_id_end" # loop_ _category_group.id inclusive_group pdbx_group reference_sequence_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_sifts_xref_db_segments.entity_id 1 _pdbx_sifts_xref_db_segments.asym_id A _pdbx_sifts_xref_db_segments.xref_db SCOP2B _pdbx_sifts_xref_db_segments.xref_db_acc 8102030 _pdbx_sifts_xref_db_segments.domain_name SF _pdbx_sifts_xref_db_segments.segment_id 1 _pdbx_sifts_xref_db_segments.instance_id 1 _pdbx_sifts_xref_db_segments.seq_id_start 26 _pdbx_sifts_xref_db_segments.seq_id_end 252 ; # save_ # save__pdbx_sifts_xref_db_segments.entity_id _item_description.description " This data item is a pointer to _entity.id in the ENTITY category." # _item.name "_pdbx_sifts_xref_db_segments.entity_id" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sifts_xref_db_segments.entity_id" _item_linked.parent_name "_entity.id" # save_ # save__pdbx_sifts_xref_db_segments.asym_id _item_description.description ; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_pdbx_sifts_xref_db_segments.asym_id" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sifts_xref_db_segments.asym_id" _item_linked.parent_name "_struct_asym.id" # loop_ _item_examples.case 1 A 2B3 # save_ # save__pdbx_sifts_xref_db_segments.xref_db _item_description.description " The name of additional external databases with range level mapping." # _item.name "_pdbx_sifts_xref_db_segments.xref_db" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_sifts_xref_db_segments.xref_db_acc _item_description.description " The accession code related to the external database entry." # _item.name "_pdbx_sifts_xref_db_segments.xref_db_acc" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code yes # _item_type.code code # save_ # save__pdbx_sifts_xref_db_segments.domain_name _item_description.description " The domain name defined by the external database." # _item.name "_pdbx_sifts_xref_db_segments.domain_name" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_sifts_xref_db_segments.segment_id _item_description.description " The segment identifier defined by the external database." # _item.name "_pdbx_sifts_xref_db_segments.segment_id" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_sifts_xref_db_segments.instance_id _item_description.description " The instance identifier defined by the external database." # _item.name "_pdbx_sifts_xref_db_segments.instance_id" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_sifts_xref_db_segments.seq_id_start _item_description.description ; The sequence position in the entity or biological unit described in the data block at which the segment alignment begins. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_sifts_xref_db_segments.seq_id_start" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_sifts_xref_db_segments.seq_id_start" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__pdbx_sifts_xref_db_segments.seq_id_end _item_description.description ; The sequence position in the entity or biological unit described in the data block at which the segment alignment ends. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_sifts_xref_db_segments.seq_id_end" _item.category_id pdbx_sifts_xref_db_segments _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_sifts_xref_db_segments.seq_id_end" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save_pdbx_sifts_unp_segments _category.description "pdbx_sifts_unp_segments describes residue-range based cross-references specific to UniProt." _category.id pdbx_sifts_unp_segments _category.mandatory_code no # loop_ _category_key.name "_pdbx_sifts_unp_segments.entity_id" "_pdbx_sifts_unp_segments.asym_id" "_pdbx_sifts_unp_segments.unp_acc" "_pdbx_sifts_unp_segments.segment_id" "_pdbx_sifts_unp_segments.instance_id" # loop_ _category_group.id inclusive_group pdbx_group reference_sequence_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _pdbx_sifts_unp_segments.entity_id 1 _pdbx_sifts_unp_segments.asym_id A _pdbx_sifts_unp_segments.unp_acc A0A5J6CYR6 _pdbx_sifts_unp_segments.segment_id 1 _pdbx_sifts_unp_segments.instance_id 1 _pdbx_sifts_unp_segments.unp_start 2 _pdbx_sifts_unp_segments.unp_end 238 _pdbx_sifts_unp_segments.seq_id_start 26 _pdbx_sifts_unp_segments.seq_id_end 260 _pdbx_sifts_unp_segments.best_mapping y _pdbx_sifts_unp_segments.identity 0.95 ; # save_ # save__pdbx_sifts_unp_segments.entity_id _item_description.description ; This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_sifts_unp_segments.entity_id" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sifts_unp_segments.entity_id" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__pdbx_sifts_unp_segments.asym_id _item_description.description ; This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_pdbx_sifts_unp_segments.asym_id" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_pdbx_sifts_unp_segments.asym_id" _item_linked.parent_name "_struct_asym.id" # loop_ _item_examples.case 1 A 2B3 # save_ # save__pdbx_sifts_unp_segments.unp_acc _item_description.description " The UniProt accession code related to the SIFTS segment mapping." # _item.name "_pdbx_sifts_unp_segments.unp_acc" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code line # save_ # save__pdbx_sifts_unp_segments.segment_id _item_description.description " The UniProt segment defined by the external database." # _item.name "_pdbx_sifts_unp_segments.segment_id" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_sifts_unp_segments.instance_id _item_description.description " The UniProt instance identifier." # _item.name "_pdbx_sifts_unp_segments.instance_id" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_sifts_unp_segments.unp_start _item_description.description ; The sequence position in the related UniProt entry at which the mapping alignment begins. ; # _item.name "_pdbx_sifts_unp_segments.unp_start" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_sifts_unp_segments.unp_end _item_description.description ; The sequence position in the related UniProt entry at which the mapping alignment ends. ; # _item.name "_pdbx_sifts_unp_segments.unp_end" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_sifts_unp_segments.seq_id_start _item_description.description ; The sequence position in the entity or biological unit described in the data block at which the UniProt alignment begins. ; # _item.name "_pdbx_sifts_unp_segments.seq_id_start" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_sifts_unp_segments.seq_id_start" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__pdbx_sifts_unp_segments.seq_id_end _item_description.description ; The sequence position in the entity or biological unit described in the data block at which the UniProt alignment ends. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_pdbx_sifts_unp_segments.seq_id_end" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_pdbx_sifts_unp_segments.seq_id_end" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__pdbx_sifts_unp_segments.best_mapping _item_description.description ; This code indicates whether the SIFTS UniProt accession and residue range was the best-scoring sequence match. ; # _item.name "_pdbx_sifts_unp_segments.best_mapping" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code uchar1 # loop_ _item_enumeration.value _item_enumeration.detail Y Yes N No # save_ # save__pdbx_sifts_unp_segments.identity _item_description.description ; The identity score reports on the sequence identity for the sequence defined by the entity start and end range compared to the sequence defined by start and end range of the related UniProt accession. ; # _item.name "_pdbx_sifts_unp_segments.identity" _item.category_id pdbx_sifts_unp_segments _item.mandatory_code yes # _item_type.code float # loop_ _item_range.maximum _item_range.minimum 1.0 1.0 1.0 0.0 0.0 0.0 # save_ # save__atom_site.pdbx_label_index _item_description.description ; This data item is an ordinal which identifies distinct chemical components in the atom_site category, both polymeric and non-polymeric. ; # _item.name "_atom_site.pdbx_label_index" _item.category_id atom_site _item.mandatory_code no # _item_type.code int # save_ # save__atom_site.pdbx_sifts_xref_db_name _item_description.description " The name of additional external databases with residue level mapping." # _item.name "_atom_site.pdbx_sifts_xref_db_name" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # save_ # save__atom_site.pdbx_sifts_xref_db_acc _item_description.description " The accession code related to the additional external database entry." # _item.name "_atom_site.pdbx_sifts_xref_db_acc" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # save_ # save__atom_site.pdbx_sifts_xref_db_num _item_description.description ; The sequence position of the external database entry that corresponds to the residue mapping defined by the SIFTS process. ; # _item.name "_atom_site.pdbx_sifts_xref_db_num" _item.category_id atom_site _item.mandatory_code no # _item_type.code code # save_ # save__atom_site.pdbx_sifts_xref_db_res _item_description.description " Describes the residue type of the given UniProt match" # _item.name "_atom_site.pdbx_sifts_xref_db_res" _item.category_id atom_site _item.mandatory_code no # _item_type.code ucode # loop_ _item_examples.case _item_examples.detail A alanine R arginine N asparagine D "aspartic acid" C cysteine Q glutamine E "glutamic acid" G glycine H histidine I isoleucine L leucine K lysine M methionine F phenylalanine P proline U selenocysteine S serine T threonine W tryptophan Y tyrosine V valine O pyrrolysine X other # save_ # save_pdbx_data_usage _category.description ; The PDBX_DATA_USAGE category provides information on licensing an disclaimers of the file it is in ; _category.id pdbx_data_usage _category.mandatory_code no # _category_key.name "_pdbx_data_usage.id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.details _pdbx_data_usage.url _pdbx_data_usage.name 1 license "Data in this file are subject to CC0 creative commons license" https://creativecommons.org/share-your-work/public-domain/cc0 CC0 2 disclaimer ; You have the right to use this file provided that the license remains intact ; ? ? ; # save_ # save__pdbx_data_usage.id _item_description.description " Uniquely identifies an data_usage" # _item.name "_pdbx_data_usage.id" _item.category_id pdbx_data_usage _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # save_ # save__pdbx_data_usage.type _item_description.description " Describes the type of data_usage." # _item.name "_pdbx_data_usage.type" _item.category_id pdbx_data_usage _item.mandatory_code yes # _item_type.code code # _item_examples.case license # loop_ _item_enumeration.value _item_enumeration.detail license . disclaimer . # save_ # save__pdbx_data_usage.details _item_description.description " Provides the details of usage for a particular type." # _item.name "_pdbx_data_usage.details" _item.category_id pdbx_data_usage _item.mandatory_code yes # _item_type.code text # save_ # save__pdbx_data_usage.url _item_description.description ; Provides the an optional url for more details of the particular type. ; # _item.name "_pdbx_data_usage.url" _item.category_id pdbx_data_usage _item.mandatory_code no # _item_type.code code # save_ # save__pdbx_data_usage.name _item_description.description " An optional well known name for the _pdbx_usage_data." # _item.name "_pdbx_data_usage.name" _item.category_id pdbx_data_usage _item.mandatory_code no # _item_type.code line # save_ # save_pdbx_initial_refinement_model _category.description " Data items in the pdbx_initial_refinement_model record the starting model(s) used in structure determination." _category.id pdbx_initial_refinement_model _category.mandatory_code no # _category_key.name "_pdbx_initial_refinement_model.id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 - hypothetical example ; _category_examples.case ; _pdbx_initial_refinement_model.id 1 _pdbx_initial_refinement_model.entity_id_list 1 _pdbx_initial_refinement_model.type 'experimental model' _pdbx_initial_refinement_model.source_name PDB _pdbx_initial_refinement_model.accession_code 3LTQ ; # _pdbx_category_context.type EMDB_PUBLIC _pdbx_category_context.category_id pdbx_initial_refinement_model # save_ # save__pdbx_initial_refinement_model.id _item_description.description " A unique identifier for the starting model record." # _item.name "_pdbx_initial_refinement_model.id" _item.category_id pdbx_initial_refinement_model _item.mandatory_code yes # _item_type.code int # save_ # save__pdbx_initial_refinement_model.entity_id_list _item_description.description " A comma separated list of entities reflecting the initial model used for refinement" # _item.name "_pdbx_initial_refinement_model.entity_id_list" _item.category_id pdbx_initial_refinement_model _item.mandatory_code no # _item_type.code entity_id_list # save_ # save__pdbx_initial_refinement_model.type _item_description.description " This item describes the type of the initial model was generated" # _item.name "_pdbx_initial_refinement_model.type" _item.category_id pdbx_initial_refinement_model _item.mandatory_code yes # _pdbx_item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "in silico model" "experimental model" "integrative model" other # loop_ _pdbx_item_enumeration.name _pdbx_item_enumeration.value "_pdbx_initial_refinement_model.type" "in silico model" "_pdbx_initial_refinement_model.type" "experimental model" "_pdbx_initial_refinement_model.type" "integrative model" # save_ # save__pdbx_initial_refinement_model.source_name _item_description.description " This item identifies the resource of initial model used for refinement" # _item.name "_pdbx_initial_refinement_model.source_name" _item.category_id pdbx_initial_refinement_model _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value PDB AlphaFold RoseTTAFold ModelArchive SwissModel Modeller ITasser PDB-Dev Other # save_ # save__pdbx_initial_refinement_model.accession_code _item_description.description ; This item identifies an accession code of the resource where the initial model is used ; # _item.name "_pdbx_initial_refinement_model.accession_code" _item.category_id pdbx_initial_refinement_model _item.mandatory_code no # _item_type.code line # save_ # save__pdbx_initial_refinement_model.details _item_description.description " A description of special aspects of the initial model" # _item.name "_pdbx_initial_refinement_model.details" _item.category_id pdbx_initial_refinement_model _item.mandatory_code no # _item_type.code line # save_ # save__em_3d_fitting.initial_refinement_model_id _item_description.description ; The value of _em_3d_fitting.initial_refinement_model_id itentifies the id in the _pdbx_initial_refinement_model ; # _item.name "_em_3d_fitting.initial_refinement_model_id" _item.category_id em_3d_fitting _item.mandatory_code no # _item_type.code int # _pdbx_item_context.type WWPDB_DEPRECATED _pdbx_item_context.item_name "_em_3d_fitting.initial_refinement_model_id" # save_ # save__em_3d_fitting_list.chain_id _item_description.description ; The ID of the biopolymer chain used for fitting, e.g., A. Please note that only one chain can be specified per instance. If all chains of a particular structure have been used for fitting, this field can be left blank. ; # _item.name "_em_3d_fitting_list.chain_id" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code asym_id # save_ # save__em_3d_fitting_list.chain_residue_range _item_description.description " The residue ranges of the initial model used in this fitting." # _item.name "_em_3d_fitting_list.chain_residue_range" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code int-range # save_ # save__em_3d_fitting_list.source_name _item_description.description " This item identifies the resource of initial model used for refinement" # _item.name "_em_3d_fitting_list.source_name" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value PDB AlphaFold RoseTTAFold ModelArchive SwissModel Modeller ITasser Other # save_ # save__em_3d_fitting_list.type _item_description.description " This item describes the type of the initial model was generated" # _item.name "_em_3d_fitting_list.type" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "in silico model" "experimental model" "integrative model" other # save_ # save__em_3d_fitting_list.accession_code _item_description.description ; This item identifies an accession code of the resource where the initial model is used ; # _item.name "_em_3d_fitting_list.accession_code" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code line # save_ # save__em_3d_fitting_list.initial_refinement_model_id _item_description.description ; The value of _em_3d_fitting.initial_refinement_model_id itentifies the id in the _pdbx_initial_refinement_model ; # _item.name "_em_3d_fitting_list.initial_refinement_model_id" _item.category_id em_3d_fitting_list _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_em_3d_fitting_list.initial_refinement_model_id" _item_linked.parent_name "_pdbx_initial_refinement_model.id" # save_ # save_pdbx_investigation _category.description " The PDBX_INVESTIGATION category provides a information of an investigation associated with this file." _category.id pdbx_investigation _category.mandatory_code no # _category_key.name "_pdbx_investigation.id" # loop_ _category_group.id inclusive_group pdbx_group # _category_examples.detail ; Example 1 ; _category_examples.case ; _pdbx_investigation.id 1 _pdbx_investigation.type 'Fragment Screening' _pdbx_investigation.resource_name PDB _pdbx_investigation.resource_accession FRAG_001 ; # save_ # save__pdbx_investigation.id _item_description.description " Uniquely identifies an investigation" # _item.name "_pdbx_investigation.id" _item.category_id pdbx_investigation _item.mandatory_code yes # _item_type.code code # _item_examples.case 1 # save_ # save__pdbx_investigation.type _item_description.description " Describes the type of investigation." # _item.name "_pdbx_investigation.type" _item.category_id pdbx_investigation _item.mandatory_code yes # _item_type.code line # _item_examples.case "Fragment Screening" # loop_ _item_enumeration.value _item_enumeration.detail "Fragment Screening" . "Crystallization Screening" . # save_ # save__pdbx_investigation.resource_name _item_description.description " The name of the resource archiving this investigation" # _item.name "_pdbx_investigation.resource_name" _item.category_id pdbx_investigation _item.mandatory_code yes # _item_type.code code # _item_examples.case PDB # loop_ _item_enumeration.value _item_enumeration.detail PDB . BMRB . EMDB . # save_ # save__pdbx_investigation.resource_accession _item_description.description " The accession used to identify this investigation" # _item.name "_pdbx_investigation.resource_accession" _item.category_id pdbx_investigation _item.mandatory_code yes # _item_type.code code # _item_examples.case FRAG_001 # save_ # save__pdbx_investigation.details _item_description.description " Additional details relevant to the investigation." # _item.name "_pdbx_investigation.details" _item.category_id pdbx_investigation _item.mandatory_code no # _item_type.code text # save_ # save__entry.ma_collection_id _item_description.description " An identifier for the model collection associated with the entry." # _item.name "_entry.ma_collection_id" _item.category_id entry _item.mandatory_code no # _item_type.code code # save_ # save_ma_model_list _category.description ; Data items in the MA_MODEL_LIST category record the details of the models being deposited. ; _category.id ma_model_list _category.mandatory_code yes # _category_key.name "_ma_model_list.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_model_list.ordinal_id _ma_model_list.model_id _ma_model_list.model_group_id _ma_model_list.model_name _ma_model_list.model_group_name _ma_model_list.assembly_id _ma_model_list.data_id _ma_model_list.model_type 1 1 1 'Best scoring model' 'cluster1' 1 1 'Homology model' 2 2 1 '2nd Best scoring model' 'cluster1' 1 2 'Homology model' 3 3 1 '3rd Best scoring model' 'cluster1' 1 3 'Homology model' 4 4 1 '4th Best scoring model' 'cluster1' 1 4 'Homology model' 5 5 1 '5th Best scoring model' 'cluster1' 1 5 'Homology model' 6 6 2 'Best scoring model' 'cluster2' 1 6 'Homology model' 7 7 2 '2nd Best scoring model' 'cluster2' 1 7 'Homology model' 8 8 2 '3rd Best scoring model' 'cluster2' 1 8 'Homology model' 9 9 2 '4th Best scoring model' 'cluster2' 1 9 'Homology model' 10 10 2 '5th Best scoring model' 'cluster2' 1 10 'Homology model' # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_model_list # save_ # save__ma_model_list.ordinal_id _item_description.description " A unique identifier for the model / model group combination." # _item.name "_ma_model_list.ordinal_id" _item.category_id ma_model_list _item.mandatory_code yes # _item_type.code int # save_ # save__ma_model_list.model_id _item_description.description " A unique identifier for the structural model being deposited." # _item.name "_ma_model_list.model_id" _item.category_id ma_model_list _item.mandatory_code yes # _item_type.code int # _item_linked.parent_name "_ma_model_list.model_id" _item_linked.child_name "_atom_site.pdbx_PDB_model_num" # save_ # save__ma_model_list.model_group_id _item_description.description ; An identifier to group structural models into collections or sets. A cluster of models and its representative can either be grouped together or can be separate groups in the ma_model_list table. The choice between the two options should be decided based on how the modeling was carried out and how the representative was chosen. If the representative is a member of the ensemble (i.e., best scoring model), then it is recommended that the representative and the ensemble belong to the same model group. If the representative is calculated from the ensemble (i.e., centroid), then it is recommended that the representative be separated into a different group. If the models do not need to be grouped into collections, then the _ma_model_list.model_group_id is the same as _ma_model_list.model_id. ; # _item.name "_ma_model_list.model_group_id" _item.category_id ma_model_list _item.mandatory_code no # _item_type.code int # save_ # save__ma_model_list.model_name _item_description.description " A decsriptive name for the model." # _item.name "_ma_model_list.model_name" _item.category_id ma_model_list _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case "Best scoring model" "2nd best scoring model" "Cluster center" # save_ # save__ma_model_list.model_group_name _item_description.description " A decsriptive name for the model group." # _item.name "_ma_model_list.model_group_name" _item.category_id ma_model_list _item.mandatory_code no # _item_type.code line # loop_ _item_examples.case cluster1 cluster2 # save_ # save__ma_model_list.assembly_id _item_description.description " An identifier to the structural assembly corresponding to the model." # _item.name "_ma_model_list.assembly_id" _item.category_id ma_model_list _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_model_list.assembly_id" _item_linked.parent_name "_ma_struct_assembly_details.assembly_id" # save_ # save__ma_model_list.model_type _item_description.description " The type of model." # _item.name "_ma_model_list.model_type" _item.category_id ma_model_list _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "Homology model" "Homology or comparative model based on existing templates" "Ab initio model" "Ab initio or template-free models" Other "Other computational models" # save_ # save__ma_model_list.model_type_other_details _item_description.description " Details for other model types." # _item.name "_ma_model_list.model_type_other_details" _item.category_id ma_model_list _item.mandatory_code no # _item_type.code text # save_ # save__ma_model_list.data_id _item_description.description ; The data_id identifier. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_model_list.data_id" _item.category_id ma_model_list _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_model_list.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save_ma_template_details _category.description ; Data items in the MA_TEMPLATE_DETAILS category record details about the structural templates used in to obtain the homology/comparative models. The template can be a polymer or a non-polymer and can be either referenced from an existing database or can be a customized template provided by the user. ; _category.id ma_template_details _category.mandatory_code no # _category_key.name "_ma_template_details.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_template_details.ordinal_id _ma_template_details.template_id _ma_template_details.template_origin _ma_template_details.template_entity_type _ma_template_details.template_trans_matrix_id _ma_template_details.template_data_id _ma_template_details.target_asym_id _ma_template_details.template_label_asym_id _ma_template_details.template_label_entity_id _ma_template_details.template_model_num 1 1 "reference database" polymer 1 1 A A 1 1 2 2 "reference database" polymer 1 1 B B 2 1 3 3 "reference database" polymer 1 1 C C 3 1 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_template_details # save_ # save__ma_template_details.ordinal_id _item_description.description " A unique identifier for the category." # _item.name "_ma_template_details.ordinal_id" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code int # save_ # save__ma_template_details.template_id _item_description.description " A unique identifier for this template record." # _item.name "_ma_template_details.template_id" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code int # save_ # save__ma_template_details.template_entity_type _item_description.description " The type of template." # _item.name "_ma_template_details.template_entity_type" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value polymer non-polymer water macrolide # save_ # save__ma_template_details.template_origin _item_description.description " The origin of the template." # _item.name "_ma_template_details.template_origin" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "reference database" "template is obtained from an existing structural database" customized "template is a customized one, provided by the user" # save_ # save__ma_template_details.template_data_id _item_description.description ; The data_id identifier for the structural template. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_template_details.template_data_id" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_template_details.template_data_id" _item_linked.parent_name "_ma_data.id" # save_ # save__ma_template_details.target_asym_id _item_description.description ; A unique identifier for the target instance for which the structural template is used. This data item is a pointer to _ma_target_entity_instance.asym_id in the MA_TARGET_ENTITY_INSTANCE caategory. ; # _item.name "_ma_template_details.target_asym_id" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_template_details.target_asym_id" _item_linked.parent_name "_ma_target_entity_instance.asym_id" # save_ # save__ma_template_details.template_auth_asym_id _item_description.description ; The author provided chain ID corresponding to the template. This is the author provided chain ID as found at the source of the template, e.g. the external mmCIF file storing the template coordinates. If the external source is a PDB formatted file, template_auth_asym_id is the chain ID. ; # _item.name "_ma_template_details.template_auth_asym_id" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code code # save_ # save__ma_template_details.template_label_asym_id _item_description.description ; The label asym ID corresponding to the template. This is the asym ID as found at the source of the template, e.g. the external mmCIF file storing the template coordinates. ; # _item.name "_ma_template_details.template_label_asym_id" _item.category_id ma_template_details _item.mandatory_code no # _item_type.code code # save_ # save__ma_template_details.template_label_entity_id _item_description.description ; The entity ID corresponding to the template. This is the entity ID as found at the source of the template, e.g. the external mmCIF file storing the template coordinates. ; # _item.name "_ma_template_details.template_label_entity_id" _item.category_id ma_template_details _item.mandatory_code no # _item_type.code code # save_ # save__ma_template_details.template_model_num _item_description.description " The model number corresponding to the template." # _item.name "_ma_template_details.template_model_num" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code int # save_ # save__ma_template_details.template_trans_matrix_id _item_description.description ; The identifier to the transformation matrix applied to the template in order to generate the starting structure used in the current modeling. An identify matrix should be referenced in case of no transformation. ; # _item.name "_ma_template_details.template_trans_matrix_id" _item.category_id ma_template_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_template_details.template_trans_matrix_id" _item_linked.parent_name "_ma_template_trans_matrix.id" # save_ # save__ma_template_details.template_name _item_description.description " A name for the template." # _item.name "_ma_template_details.template_name" _item.category_id ma_template_details _item.mandatory_code no # _item_type.code line # save_ # save__ma_template_details.template_description _item_description.description " Description of the template." # _item.name "_ma_template_details.template_description" _item.category_id ma_template_details _item.mandatory_code no # _item_type.code text # save_ # save_ma_template_poly _category.description ; Data items in the MA_TEMPLATE_POLY category record details about the polymeric structural templates used in homology/comparative modeling. ; _category.id ma_template_poly _category.mandatory_code no # _category_key.name "_ma_template_poly.template_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_template_poly.template_id _ma_template_poly.full_seq_one_letter_code _ma_template_poly.full_seq_one_letter_code_can 1 SNAKYFQIDELTLNALRITTIESLTPEQRLELIKAHLLNIKTPSDDNEPWDEF SNAKYFQIDELTLNALRITTIESLTPEQRLELIKAHLLNIKTPSDDNEPWDEF 2 HDTQQEIFDKQRRLQELSEKVRTCHQEISALRKALQEKEAELQVLEDIQTI HDTQQEIFDKQRRLQELSEKVRTCHQEISALRKALQEKEAELQVLEDIQTI 3 KHHHHHHPSDYDIPTTENLYFQGAEPVEDRSIEISIRVDDFTKTGETVRY KHHHHHHPSDYDIPTTENLYFQGAEPVEDRSIEISIRVDDFTKTGETVRY # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_template_poly # save_ # save__ma_template_poly.template_id _item_description.description ; A unique identifier for the template. This data item is a pointer to _ma_template_details.template_id in the MA_TEMPLATE_DETAILS caategory. ; # _item.name "_ma_template_poly.template_id" _item.category_id ma_template_poly _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_template_poly.template_id" _item_linked.parent_name "_ma_template_details.template_id" # save_ # save__ma_template_poly.seq_one_letter_code _item_description.description ; Chemical sequence of the template expressed as string of one-letter amino acid / nucleotide codes. Modifications and non-standard amino acids are included as three-letter codes within parentheses. ; # _item.name "_ma_template_poly.seq_one_letter_code" _item.category_id ma_template_poly _item.mandatory_code no # _item_type.code text # save_ # save__ma_template_poly.seq_one_letter_code_can _item_description.description ; The canonical chemical sequence of the template expressed as string of one-letter amino acid / nucleotide codes. Modifications are coded as the parent amino acid / nucleotide where possible. ; # _item.name "_ma_template_poly.seq_one_letter_code_can" _item.category_id ma_template_poly _item.mandatory_code no # _item_type.code text # save_ # save__ma_template_poly.details _item_description.description " Additional details about the polymeric template." # _item.name "_ma_template_poly.details" _item.category_id ma_template_poly _item.mandatory_code no # _item_type.code text # save_ # save_ma_template_non_poly _category.description ; Data items in the MA_TEMPLATE_NON_POLY category record details about the non-polymeric structural templates used in the homology/comparative modeling. ; _category.id ma_template_non_poly _category.mandatory_code no # _category_key.name "_ma_template_non_poly.template_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_template_non_poly.template_id _ma_template_non_poly.inchi_key 1 . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_template_non_poly # save_ # save__ma_template_non_poly.template_id _item_description.description ; A unique identifier for the template. This data item is a pointer to _ma_template_details.template_id in the MA_TEMPLATE_DETAILS caategory. ; # _item.name "_ma_template_non_poly.template_id" _item.category_id ma_template_non_poly _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_template_non_poly.template_id" _item_linked.parent_name "_ma_template_details.template_id" # save_ # save__ma_template_non_poly.comp_id _item_description.description ; The component identifier of the non-polymeric template, if available. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_ma_template_non_poly.comp_id" _item.category_id ma_template_non_poly _item.mandatory_code no # _item_type.code ucode # _item_linked.child_name "_ma_template_non_poly.comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__ma_template_non_poly.smiles _item_description.description " The smile string of the non-polymeric template." # _item.name "_ma_template_non_poly.smiles" _item.category_id ma_template_non_poly _item.mandatory_code no # _item_type.code line # save_ # save__ma_template_non_poly.smiles_canonical _item_description.description " The canonical smile string of the non-polymeric template." # _item.name "_ma_template_non_poly.smiles_canonical" _item.category_id ma_template_non_poly _item.mandatory_code no # _item_type.code line # save_ # save__ma_template_non_poly.inchi _item_description.description " The IUPAC INCHI descriptor of the non-polymeric template." # _item.name "_ma_template_non_poly.inchi" _item.category_id ma_template_non_poly _item.mandatory_code no # _item_type.code line # save_ # save__ma_template_non_poly.inchi_key _item_description.description " The hashed INCHI key of the non-polymeric template." # _item.name "_ma_template_non_poly.inchi_key" _item.category_id ma_template_non_poly _item.mandatory_code no # _item_type.code line # save_ # save__ma_template_non_poly.details _item_description.description " Additional details about the non-polymeric template." # _item.name "_ma_template_non_poly.details" _item.category_id ma_template_non_poly _item.mandatory_code no # _item_type.code text # save_ # save_ma_template_poly_segment _category.description ; Data items in the MA_TEMPLATE_POLY_SEGMENT category record details about the segments of the structural templates used in the homology/comparative modeling. ; _category.id ma_template_poly_segment _category.mandatory_code no # _category_key.name "_ma_template_poly_segment.id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_template_poly_segment.id _ma_template_poly_segment.template_id _ma_template_poly_segment.residue_number_begin _ma_template_poly_segment.residue_number_end _ma_template_poly_segment.segment_length _ma_template_poly_segment.residue_name_begin _ma_template_poly_segment.residue_name_end 1 1 1 53 53 MET VAL 2 2 1 60 60 ILE ALA # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_template_poly_segment # save_ # save__ma_template_poly_segment.id _item_description.description " A unique identifier for the template segment used in the modeling." # _item.name "_ma_template_poly_segment.id" _item.category_id ma_template_poly_segment _item.mandatory_code yes # _item_type.code int # save_ # save__ma_template_poly_segment.template_id _item_description.description ; An identifier to the full template. This data item is a pointer to _ma_template_poly.template_id in the MA_TEMPLATE_POLY category. ; # _item.name "_ma_template_poly_segment.template_id" _item.category_id ma_template_poly_segment _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_template_poly_segment.template_id" _item_linked.parent_name "_ma_template_poly.template_id" # save_ # save__ma_template_poly_segment.residue_number_begin _item_description.description " The leading residue index for the template segment in the template structure." # _item.name "_ma_template_poly_segment.residue_number_begin" _item.category_id ma_template_poly_segment _item.mandatory_code no # _item_type.code int # save_ # save__ma_template_poly_segment.residue_number_end _item_description.description " The trailing residue index for the template segment in the template structure." # _item.name "_ma_template_poly_segment.residue_number_end" _item.category_id ma_template_poly_segment _item.mandatory_code no # _item_type.code int # save_ # save__ma_template_poly_segment.residue_name_begin _item_description.description ; The leading residue name (3-letter code) for the template segment in the template structure. ; # _item.name "_ma_template_poly_segment.residue_name_begin" _item.category_id ma_template_poly_segment _item.mandatory_code no # _item_type.code ucode # save_ # save__ma_template_poly_segment.residue_name_end _item_description.description ; The trailing residue name (3-letter code) for the template segment in the template structure. ; # _item.name "_ma_template_poly_segment.residue_name_end" _item.category_id ma_template_poly_segment _item.mandatory_code no # _item_type.code ucode # save_ # save__ma_template_poly_segment.segment_length _item_description.description " The length of the template segment." # _item.name "_ma_template_poly_segment.segment_length" _item.category_id ma_template_poly_segment _item.mandatory_code no # _item_type.code int # save_ # save_ma_template_ref_db_details _category.description ; Data items in the MA_TEMPLATE_REF_DB_DETAILS category record details about the structural templates obtained from the reference database. ; _category.id ma_template_ref_db_details _category.mandatory_code no # _category_key.name "_ma_template_ref_db_details.template_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_template_ref_db_details.template_id _ma_template_ref_db_details.db_name _ma_template_ref_db_details.db_accession_code 1 PDB 5KKO 2 PDB 5CX2 3 PDB 5DHA # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_template_ref_db_details # save_ # save__ma_template_ref_db_details.template_id _item_description.description ; A unique identifier for this template record. This data item is a pointer to '_ma_template_details.template_id in the MA_TEMPLATE_DETAILS category. ; # _item.name "_ma_template_ref_db_details.template_id" _item.category_id ma_template_ref_db_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_template_ref_db_details.template_id" _item_linked.parent_name "_ma_template_details.template_id" # save_ # save__ma_template_ref_db_details.db_name _item_description.description " The name of the reference database." # _item.name "_ma_template_ref_db_details.db_name" _item.category_id ma_template_ref_db_details _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail PDB "Protein Data Bank" PDB-Dev PDB-Dev MA "Model Archive" PubChem PubChem AlphaFoldDB AlphaFoldDB Other Other # save_ # save__ma_template_ref_db_details.db_name_other_details _item_description.description " The name of the other reference database." # _item.name "_ma_template_ref_db_details.db_name_other_details" _item.category_id ma_template_ref_db_details _item.mandatory_code no # _item_type.code line # save_ # save__ma_template_ref_db_details.db_accession_code _item_description.description " The accession code corresponding to the reference database entry." # _item.name "_ma_template_ref_db_details.db_accession_code" _item.category_id ma_template_ref_db_details _item.mandatory_code yes # _item_type.code line # save_ # save__ma_template_ref_db_details.db_version_date _item_description.description " The version date of the reference database entry." # _item.name "_ma_template_ref_db_details.db_version_date" _item.category_id ma_template_ref_db_details _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 2014-07-09 # save_ # save_ma_template_customized _category.description ; Data items in the MA_TEMPLATE_CUSTOMIZED category record details about the customized structural templates that are not from a reference database. ; _category.id ma_template_customized _category.mandatory_code no # _category_key.name "_ma_template_customized.template_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_template_customized.template_id _ma_template_customized.details 1 . 2 . 3 . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_template_customized # save_ # save__ma_template_customized.template_id _item_description.description ; A unique identifier for this template record. This data item is a pointer to _ma_template_details.template_id in the MA_TEMPLATE_DETAILS category. ; # _item.name "_ma_template_customized.template_id" _item.category_id ma_template_customized _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_template_customized.template_id" _item_linked.parent_name "_ma_template_details.template_id" # save_ # save__ma_template_customized.details _item_description.description " Additional textual details about how the customized template was built." # _item.name "_ma_template_customized.details" _item.category_id ma_template_customized _item.mandatory_code no # _item_type.code line # save_ # save_ma_template_trans_matrix _category.description ; Data items in the MA_TEMPLATE_TRANS_MATRIX category records the details of the transformation matrix applied to the structural template to generate the starting structure used in the current modeling. The template can be a polymer or a non-polymer and can be either referenced from an existing database or can be a customized template provided by the user. ; _category.id ma_template_trans_matrix _category.mandatory_code no # _category_key.name "_ma_template_trans_matrix.id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; _ma_template_trans_matrix.id 1 _ma_template_trans_matrix.rot_matrix[1][1] 1.0 _ma_template_trans_matrix.rot_matrix[2][1] 0.0 _ma_template_trans_matrix.rot_matrix[3][1] 0.0 _ma_template_trans_matrix.rot_matrix[1][2] 0.0 _ma_template_trans_matrix.rot_matrix[2][2] 1.0 _ma_template_trans_matrix.rot_matrix[3][2] 0.0 _ma_template_trans_matrix.rot_matrix[1][3] 0.0 _ma_template_trans_matrix.rot_matrix[2][3] 0.0 _ma_template_trans_matrix.rot_matrix[3][3] 1.0 _ma_template_trans_matrix.tr_vector[1] 0.0 _ma_template_trans_matrix.tr_vector[2] 0.0 _ma_template_trans_matrix.tr_vector[3] 0.0 ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_template_trans_matrix # save_ # save__ma_template_trans_matrix.id _item_description.description " A unique identifier for the transformation matrix." # _item.name "_ma_template_trans_matrix.id" _item.category_id ma_template_trans_matrix _item.mandatory_code yes # _item_type.code int # save_ # save__ma_template_trans_matrix.rot_matrix[1][1] _item_description.description " Data item [1][1] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[1][1]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.rot_matrix[2][1] _item_description.description " Data item [2][1] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[2][1]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.rot_matrix[3][1] _item_description.description " Data item [3][1] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[3][1]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.rot_matrix[1][2] _item_description.description " Data item [1][2] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[1][2]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.rot_matrix[2][2] _item_description.description " Data item [2][2] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[2][2]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.rot_matrix[3][2] _item_description.description " Data item [3][2] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[3][2]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.rot_matrix[1][3] _item_description.description " Data item [1][3] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[1][3]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.rot_matrix[2][3] _item_description.description " Data item [2][3] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[2][3]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.rot_matrix[3][3] _item_description.description " Data item [3][3] of the rotation matrix." # _item.name "_ma_template_trans_matrix.rot_matrix[3][3]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id matrix # _item_type.code float # save_ # save__ma_template_trans_matrix.tr_vector[1] _item_description.description " Data item [1] of the tranlation vector." # _item.name "_ma_template_trans_matrix.tr_vector[1]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__ma_template_trans_matrix.tr_vector[2] _item_description.description " Data item [2] of the tranlation vector." # _item.name "_ma_template_trans_matrix.tr_vector[2]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save__ma_template_trans_matrix.tr_vector[3] _item_description.description " Data item [3] of the tranlation vector." # _item.name "_ma_template_trans_matrix.tr_vector[3]" _item.category_id ma_template_trans_matrix _item.mandatory_code no # _item_sub_category.id vector # _item_type.code float # save_ # save_ma_target_entity _category.description ; Data items in the MA_TARGET_ENTITY category record details about the target entities. The details are provided for each entity being modeled. ; _category.id ma_target_entity _category.mandatory_code no # _category_key.name "_ma_target_entity.entity_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_target_entity.entity_id _ma_target_entity.data_id _ma_target_entity.origin 1 1 "reference database" 2 2 "reference database" ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_target_entity # save_ # save__ma_target_entity.entity_id _item_description.description ; A unique identifier for the distinct molecular entity of the target. This data item is a pointer to _entity.id in the ENTITY category. ; # _item.name "_ma_target_entity.entity_id" _item.category_id ma_target_entity _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_target_entity.entity_id" _item_linked.parent_name "_entity.id" # save_ # save__ma_target_entity.data_id _item_description.description ; The data_id identifier. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_target_entity.data_id" _item.category_id ma_target_entity _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_target_entity.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save__ma_target_entity.origin _item_description.description " The origin of the target entity." # _item.name "_ma_target_entity.origin" _item.category_id ma_target_entity _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "reference database" "target is obtained from an existing reference database" designed "target is designed by the user" # save_ # save_ma_target_entity_instance _category.description ; Data items in the MA_TARGET_ENTITY_INSTANCE category record details about the instances of target entities modeled. ; _category.id ma_target_entity_instance _category.mandatory_code no # _category_key.name "_ma_target_entity_instance.asym_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_target_entity_instance.asym_id _ma_target_entity_instance.entity_id _ma_target_entity_instance.details A 1 . B 1 . #...abbreviated... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_target_entity_instance # save_ # save__ma_target_entity_instance.asym_id _item_description.description " A unique identifier for the instance of the entity." # _item.name "_ma_target_entity_instance.asym_id" _item.category_id ma_target_entity_instance _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_struct_asym.id" _item_linked.parent_name "_ma_target_entity_instance.asym_id" # save_ # save__ma_target_entity_instance.entity_id _item_description.description ; A unique identifier for the distinct molecular entity of the target. This data item is a pointer to _ma_target_entity.entity_id in the MA_TARGET_ENTITY category. ; # _item.name "_ma_target_entity_instance.entity_id" _item.category_id ma_target_entity_instance _item.mandatory_code yes # _item_type.code code # loop_ _item_linked.child_name _item_linked.parent_name "_ma_target_entity_instance.entity_id" "_ma_target_entity.entity_id" "_struct_asym.entity_id" "_ma_target_entity_instance.entity_id" # save_ # save__ma_target_entity_instance.details _item_description.description " Additional details about the entity instance." # _item.name "_ma_target_entity_instance.details" _item.category_id ma_target_entity_instance _item.mandatory_code no # _item_type.code text # save_ # save_ma_target_ref_db_details _category.description ; Data items in the MA_TARGET_REF_DB_DETAILS category record details about the reference databases for the target sequences. ; _category.id ma_target_ref_db_details _category.mandatory_code no # loop_ _category_key.name "_ma_target_ref_db_details.target_entity_id" "_ma_target_ref_db_details.db_name" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_target_ref_db_details.target_entity_id _ma_target_ref_db_details.db_name _ma_target_ref_db_details.db_code _ma_target_ref_db_details.db_accession _ma_target_ref_db_details.seq_db_isoform _ma_target_ref_db_details.seq_db_align_begin _ma_target_ref_db_details.seq_db_align_end 1 UNP B2RHG4_PORG3 B2RHG4 ? 26 51 2 GB AE000513.1 11612676 ? 254393 254514 ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_target_ref_db_details # save_ # save__ma_target_ref_db_details.target_entity_id _item_description.description " An identifier for the target entity." # _item.name "_ma_target_ref_db_details.target_entity_id" _item.category_id ma_target_ref_db_details _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_target_ref_db_details.target_entity_id" _item_linked.parent_name "_ma_target_entity.entity_id" # save_ # save__ma_target_ref_db_details.db_name _item_description.description ; The name of the database containing reference information about this entity or biological unit. ; # _item.name "_ma_target_ref_db_details.db_name" _item.category_id ma_target_ref_db_details _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail UNP UniProtKB GB Genbank OrthoDB OrthoDB NCBI NCBI JGI JGI Phytozyme Phytozyme Other Other # save_ # save__ma_target_ref_db_details.db_name_other_details _item_description.description " The other database name." # _item.name "_ma_target_ref_db_details.db_name_other_details" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code line # save_ # save__ma_target_ref_db_details.db_code _item_description.description ; The code for this entity or biological unit or for a closely related entity or biological unit in the named database. This can include the version number. ; # _item.name "_ma_target_ref_db_details.db_code" _item.category_id ma_target_ref_db_details _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case B2RHG4_PORG3 AE000513.1 # save_ # save__ma_target_ref_db_details.db_accession _item_description.description " Accession code assigned by the reference database." # _item.name "_ma_target_ref_db_details.db_accession" _item.category_id ma_target_ref_db_details _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case P07617 11612676 B2RHG4 # save_ # save__ma_target_ref_db_details.seq_db_isoform _item_description.description ; Database code assigned by the reference database for a sequence isoform. An isoform sequence is an alternative protein sequence that can be generated from the same gene by a single or by a combination of biological events such as: alternative promoter usage, alternative splicing, alternative initiation and ribosomal frameshifting. ; # _item.name "_ma_target_ref_db_details.seq_db_isoform" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code code # _item_examples.case P29994-6 # save_ # save__ma_target_ref_db_details.seq_db_align_begin _item_description.description ; Beginning index in the chemical sequence from the reference database. ; # _item.name "_ma_target_ref_db_details.seq_db_align_begin" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__ma_target_ref_db_details.seq_db_align_end _item_description.description ; Ending index in the chemical sequence from the reference database. ; # _item.name "_ma_target_ref_db_details.seq_db_align_end" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 105 245 # save_ # save__ma_target_ref_db_details.ncbi_taxonomy_id _item_description.description " Taxonomy identifier provided by NCBI." # _item.name "_ma_target_ref_db_details.ncbi_taxonomy_id" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code code # _item_examples.case 1294385 # save_ # save__ma_target_ref_db_details.organism_scientific _item_description.description " Scientific name of the organism." # _item.name "_ma_target_ref_db_details.organism_scientific" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code line # _item_examples.case "Saccharomyces cerevisiae YJM1573" # save_ # save__ma_target_ref_db_details.gene_name _item_description.description " Name of the gene corresponding to the target entity." # _item.name "_ma_target_ref_db_details.gene_name" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code line # _item_examples.case bach1b # save_ # save__ma_target_ref_db_details.seq_db_sequence_checksum _item_description.description " Checksum (CRC64) for the sequence in the reference sequence database." # _item.name "_ma_target_ref_db_details.seq_db_sequence_checksum" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code code # _item_examples.case EAB5441A9AF8E49E # save_ # save__ma_target_ref_db_details.seq_db_sequence_version_date _item_description.description " The version date of the sequence in the reference sequence database." # _item.name "_ma_target_ref_db_details.seq_db_sequence_version_date" _item.category_id ma_target_ref_db_details _item.mandatory_code no # _item_type.code yyyy-mm-dd # _item_examples.case 2014-07-09 # save_ # save_ma_target_template_poly_mapping _category.description ; Data items in the MA_TARGET_TEMPLATE_MAPPING category record details about the mappings of the polymeric targets to the structural templates. ; _category.id ma_target_template_poly_mapping _category.mandatory_code no # _category_key.name "_ma_target_template_poly_mapping.id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_target_template_poly_mapping.id _ma_target_template_poly_mapping.template_segment_id _ma_target_template_poly_mapping.target_asym_id _ma_target_template_poly_mapping.target_seq_id_begin _ma_target_template_poly_mapping.target_seq_id_end 1 1 A 1 53 2 2 B 1 60 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_target_template_poly_mapping # save_ # save__ma_target_template_poly_mapping.id _item_description.description " A unique identifier for the target-template mapping." # _item.name "_ma_target_template_poly_mapping.id" _item.category_id ma_target_template_poly_mapping _item.mandatory_code yes # _item_type.code int # save_ # save__ma_target_template_poly_mapping.template_segment_id _item_description.description ; An identifier to the template segment. This data item is a pointer to _ma_template_poly_segment.id in the MA_TEMPLATE_POLY_SEGMENT category. ; # _item.name "_ma_target_template_poly_mapping.template_segment_id" _item.category_id ma_target_template_poly_mapping _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_target_template_poly_mapping.template_segment_id" _item_linked.parent_name "_ma_template_poly_segment.id" # save_ # save__ma_target_template_poly_mapping.target_asym_id _item_description.description ; The identifier for the corresponding target instance for which this template is used. This data item is a pointer to _ma_target_entity_instance.asym_id in the MA_TARGET_ENTITY_INSTANCE category. ; # _item.name "_ma_target_template_poly_mapping.target_asym_id" _item.category_id ma_target_template_poly_mapping _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_target_template_poly_mapping.target_asym_id" _item_linked.parent_name "_ma_target_entity_instance.asym_id" # save_ # save__ma_target_template_poly_mapping.target_seq_id_begin _item_description.description " The leading residue index for the target sequence segment." # _item.name "_ma_target_template_poly_mapping.target_seq_id_begin" _item.category_id ma_target_template_poly_mapping _item.mandatory_code no # _item_type.code int # save_ # save__ma_target_template_poly_mapping.target_seq_id_end _item_description.description " The trailing residue index for the target sequence segment." # _item.name "_ma_target_template_poly_mapping.target_seq_id_end" _item.category_id ma_target_template_poly_mapping _item.mandatory_code no # _item_type.code int # save_ # save_ma_struct_assembly _category.description ; Data items in the MA_STRUCT_ASSEMBLY category records the details of the structural assemblies modeled. ; _category.id ma_struct_assembly _category.mandatory_code no # _category_key.name "_ma_struct_assembly.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 ; _category_examples.case ; loop_ _ma_struct_assembly.ordinal_id _ma_struct_assembly.assembly_id _ma_struct_assembly.entity_id _ma_struct_assembly.asym_id _ma_struct_assembly.seq_id_begin _ma_struct_assembly.seq_id_end 1 1 1 A 1 726 2 1 2 B 1 744 3 1 3 C 1 1037 4 1 4 D 1 1157 5 2 1 A 1 726 6 3 2 B 1 744 7 4 3 C 1 1037 8 5 4 D 1 1157 #...abbreviated... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_struct_assembly # save_ # save__ma_struct_assembly.ordinal_id _item_description.description " A unique identifier for the structural assembly description." # _item.name "_ma_struct_assembly.ordinal_id" _item.category_id ma_struct_assembly _item.mandatory_code yes # _item_type.code int # save_ # save__ma_struct_assembly.assembly_id _item_description.description ; An identifier for the structural assembly. This data item will remain the same for all components of an assembly. This data item is a pointer to _ma_model_list.assembly_id in the MA_MODEL_LIST category. ; # _item.name "_ma_struct_assembly.assembly_id" _item.category_id ma_struct_assembly _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_struct_assembly.assembly_id" _item_linked.parent_name "_ma_struct_assembly_details.assembly_id" # save_ # save__ma_struct_assembly.entity_description _item_description.description ; A text description of the molecular entity ; # _item.name "_ma_struct_assembly.entity_description" _item.category_id ma_struct_assembly _item.mandatory_code no # _item_type.code line # _item_linked.child_name "_ma_struct_assembly.entity_description" _item_linked.parent_name "_entity.pdbx_description" # save_ # save__ma_struct_assembly.entity_id _item_description.description ; A unique identifier for distinct molecular entities. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_struct_assembly.entity_id" _item.category_id ma_struct_assembly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_struct_assembly.entity_id" _item_linked.parent_name "_entity.id" # save_ # save__ma_struct_assembly.asym_id _item_description.description ; An asym/strand identifier for the component in the assembly. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. ; # _item.name "_ma_struct_assembly.asym_id" _item.category_id ma_struct_assembly _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_struct_assembly.asym_id" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_struct_assembly.seq_id_begin _item_description.description ; The starting residue index for the sequence segment of the entity instance that is part of the assembly. ; # _item.name "_ma_struct_assembly.seq_id_begin" _item.category_id ma_struct_assembly _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_struct_assembly.seq_id_begin" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_struct_assembly.seq_id_end _item_description.description ; The ending residue index for the sequence segment of the entity instance that is part of the assembly. ; # _item.name "_ma_struct_assembly.seq_id_end" _item.category_id ma_struct_assembly _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_struct_assembly.seq_id_end" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save_ma_struct_assembly_details _category.description ; Data items in the MA_STRUCT_ASSEMBLY_DETAILS category provides additional details regarding the structure assembly. ; _category.id ma_struct_assembly_details _category.mandatory_code no # _category_key.name "_ma_struct_assembly_details.assembly_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_struct_assembly_details.assembly_id _ma_struct_assembly_details.assembly_name _ma_struct_assembly_details.assembly_description 1 "Assembly A" "Subunits in assembly A" 2 "Assembly B" "Subunits in assembly B" # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_struct_assembly_details # save_ # save__ma_struct_assembly_details.assembly_id _item_description.description " A unique identifier for the structural assembly." # _item.name "_ma_struct_assembly_details.assembly_id" _item.category_id ma_struct_assembly_details _item.mandatory_code yes # _item_type.code int # save_ # save__ma_struct_assembly_details.assembly_name _item_description.description " A name for the structural assembly." # _item.name "_ma_struct_assembly_details.assembly_name" _item.category_id ma_struct_assembly_details _item.mandatory_code no # _item_type.code line # save_ # save__ma_struct_assembly_details.assembly_description _item_description.description " Description of the structural assembly." # _item.name "_ma_struct_assembly_details.assembly_description" _item.category_id ma_struct_assembly_details _item.mandatory_code no # _item_type.code text # save_ # save_ma_alignment_info _category.description ; Data items in the MA_ALIGNMENT_INFO category record list of target-template alignments (pairwise as well as multiple-sequence alignments) used in the homology/comparative modeling. Additional details are included in the MA_ALIGNMENT_DETAILS category and the actual alignments are captured in the MA_ALIGNMENT category. ; _category.id ma_alignment_info _category.mandatory_code no # _category_key.name "_ma_alignment_info.alignment_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example - 1 ; _category_examples.case ; loop_ _ma_alignment_info.alignment_id _ma_alignment_info.data_id _ma_alignment_info.software_group_id _ma_alignment_info.alignment_length _ma_alignment_info.alignment_type _ma_alignment_info.alignment_mode 1 5 1 128 "target-template MSA" "local" 2 6 1 163 "target-template pairwise alignment" "local" 3 7 1 139 "target-template MSA" "local" 4 8 1 385 "target-template pairwise alignment" "local" # ... abbreviated ... # ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_alignment_info # save_ # save__ma_alignment_info.alignment_id _item_description.description " A unique identifier for the alignment." # _item.name "_ma_alignment_info.alignment_id" _item.category_id ma_alignment_info _item.mandatory_code yes # _item_type.code int # save_ # save__ma_alignment_info.data_id _item_description.description ; The data_id identifier. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_alignment_info.data_id" _item.category_id ma_alignment_info _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_alignment_info.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save__ma_alignment_info.software_group_id _item_description.description ; Identifier to the set of software used to obtaine the multiple sequence alignment. This data item is a pointer to the _ma_software_group.group_id in the MA_SOFTWARE_GROUP category. ; # _item.name "_ma_alignment_info.software_group_id" _item.category_id ma_alignment_info _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_alignment_info.software_group_id" _item_linked.parent_name "_ma_software_group.group_id" # save_ # save__ma_alignment_info.alignment_length _item_description.description " The total length of the alignment including gaps." # _item.name "_ma_alignment_info.alignment_length" _item.category_id ma_alignment_info _item.mandatory_code no # _item_type.code int # save_ # save__ma_alignment_info.alignment_type _item_description.description " The alignment type." # _item.name "_ma_alignment_info.alignment_type" _item.category_id ma_alignment_info _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "target-template pairwise alignment" "target-template MSA" other # save_ # save__ma_alignment_info.alignment_type_other_details _item_description.description " Details for other alignment types." # _item.name "_ma_alignment_info.alignment_type_other_details" _item.category_id ma_alignment_info _item.mandatory_code no # _item_type.code text # save_ # save__ma_alignment_info.alignment_mode _item_description.description " The alignment mode." # _item.name "_ma_alignment_info.alignment_mode" _item.category_id ma_alignment_info _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value global local # save_ # save_ma_alignment_details _category.description ; Data items in the MA_ALIGNMENT_DETAILS category record details of the target-template pairwise and multiple sequence alignments used in the homology/comparative modeling. The actual alignments are captured in the MA_ALIGNMENT category. ; _category.id ma_alignment_details _category.mandatory_code no # _category_key.name "_ma_alignment_details.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example - 1 ; _category_examples.case ; loop_ _ma_alignment_details.ordinal_id _ma_alignment_details.alignment_id _ma_alignment_details.template_segment_id _ma_alignment_details.target_asym_id _ma_alignment_details.score_type _ma_alignment_details.score_value _ma_alignment_details.percent_sequence_identity _ma_alignment_details.sequence_identity_denominator 1 1 1 A "HHblits e-value" 0.1 24.0 "Other" 2 1 2 A "HHblits e-value" 0.5 15.0 "Other" 3 1 3 A "HHblits e-value" 0.1 21.0 "Other" 4 2 4 B "HHblits e-value" 0.5 18.0 "Other" # ... abbreviated ... # ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_alignment_details # save_ # save__ma_alignment_details.ordinal_id _item_description.description " A unique identifier for this record." # _item.name "_ma_alignment_details.ordinal_id" _item.category_id ma_alignment_details _item.mandatory_code yes # _item_type.code int # save_ # save__ma_alignment_details.alignment_id _item_description.description ; An identifier for the alignment. This data item is a pointer to _ma_alignment_info.alignment_id in the MA_ALIGNMENT_INFO category. ; # _item.name "_ma_alignment_details.alignment_id" _item.category_id ma_alignment_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_alignment_details.alignment_id" _item_linked.parent_name "_ma_alignment_info.alignment_id" # save_ # save__ma_alignment_details.template_segment_id _item_description.description ; The template segment identifier. This data item is a pointer to _ma_template_poly_segment.id in the MA_TEMPLATE_POLY_SEGMENT category. ; # _item.name "_ma_alignment_details.template_segment_id" _item.category_id ma_alignment_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_alignment_details.template_segment_id" _item_linked.parent_name "_ma_template_poly_segment.id" # save_ # save__ma_alignment_details.target_asym_id _item_description.description ; The target instance identifier. This data item is a pointer to _ma_target_entity_instance.asym_id in the MA_TARGET_ENTITY_INSTANCE category. ; # _item.name "_ma_alignment_details.target_asym_id" _item.category_id ma_alignment_details _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_alignment_details.target_asym_id" _item_linked.parent_name "_ma_target_entity_instance.asym_id" # save_ # save__ma_alignment_details.score_type _item_description.description " The alignment score type." # _item.name "_ma_alignment_details.score_type" _item.category_id ma_alignment_details _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "BLAST e-value" "HHblits e-value" Other # save_ # save__ma_alignment_details.score_type_other_details _item_description.description " Details for other score types." # _item.name "_ma_alignment_details.score_type_other_details" _item.category_id ma_alignment_details _item.mandatory_code no # _item_type.code text # save_ # save__ma_alignment_details.score_value _item_description.description " The alignment score value." # _item.name "_ma_alignment_details.score_value" _item.category_id ma_alignment_details _item.mandatory_code no # _item_type.code float # save_ # save__ma_alignment_details.percent_sequence_identity _item_description.description " The percent sequence identity between the template sequence and the target sequence being modeled." # _item.name "_ma_alignment_details.percent_sequence_identity" _item.category_id ma_alignment_details _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 100.0 100.0 100.0 # save_ # save__ma_alignment_details.sequence_identity_denominator _item_description.description " The denominator used while calculating sequence identity." # _item.name "_ma_alignment_details.sequence_identity_denominator" _item.category_id ma_alignment_details _item.mandatory_code no # _item_type.code line # _item_dependent.dependent_name "_ma_alignment_details.percent_sequence_identity" # loop_ _item_enumeration.value "Length of the shorter sequence" "Number of aligned positions (including gaps)" "Number of aligned residue pairs (not including the gaps)" "Arithmetic mean sequence length" Other # save_ # save__ma_alignment_details.sequence_identity_denominator_other_details _item_description.description " Details for other sequence identity denominators." # _item.name "_ma_alignment_details.sequence_identity_denominator_other_details" _item.category_id ma_alignment_details _item.mandatory_code no # _item_type.code text # save_ # save_ma_alignment _category.description ; Data items in the MA_ALIGMNENT category record details about the relationship between the sequences of the target and the structural template obtained through multiple sequence alignment methods. Alignments can be fully gapped or partial. ; _category.id ma_alignment _category.mandatory_code no # _category_key.name "_ma_alignment.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example - 1 ; _category_examples.case ; loop_ _ma_alignment.ordinal_id _ma_alignment.alignment_id _ma_alignment.target_template_flag _ma_alignment.sequence 1 1 1 GAGFGDLKSPAGLQVLNDYLA----DKSYIEGYVPSQADVAVFEAVSSP------PPADLCHALRWYNHIKSYEKEKAS LPGVKKALGKYGPADVEDTT 2 1 2 --GFGDLKSPAGLQVLNDYLA----DKSYIEGYVPSQADVAVFEAVSSP------PPADLCHALRWYNHIKSYEKEKAS LPGVKKALGKYGPADVEDTT 3 1 2 ----------PGHLKPFETLLSQNQGGKAFIVGDQISFADYNLLDLLLIHQVLAPGCLDNFPLLSAYVARLSARPKIKAF LSS----------------- # ... abbreviated ... # ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_alignment # save_ # save__ma_alignment.ordinal_id _item_description.description " A unique identifier for this record." # _item.name "_ma_alignment.ordinal_id" _item.category_id ma_alignment _item.mandatory_code yes # _item_type.code int # save_ # save__ma_alignment.alignment_id _item_description.description ; An identifier for the alignment. This data item is a pointer to _ma_alignment_details.alignment_id in the MA_ALIGNMENT_DETAILS category. ; # _item.name "_ma_alignment.alignment_id" _item.category_id ma_alignment _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_alignment.alignment_id" _item_linked.parent_name "_ma_alignment_details.alignment_id" # save_ # save__ma_alignment.target_template_flag _item_description.description " A flag to indicate whether the sequence corresponds to the target or a template." # _item.name "_ma_alignment.target_template_flag" _item.category_id ma_alignment _item.mandatory_code yes # _item_type.code int # loop_ _item_enumeration.value _item_enumeration.detail 1 Target 2 Template # save_ # save__ma_alignment.sequence _item_description.description ; The target / template sequence in the multiple sequence alignment. The sequence includes gaps and is reproduced as observed in the multiple sequence alignment. The sequence can span multiple lines and can be expressed as a string of one-letter codes. ; # _item.name "_ma_alignment.sequence" _item.category_id ma_alignment _item.mandatory_code yes # _item_type.code text # save_ # save_ma_template_coord _category.description ; Data items in the MA_TEMPLATE_COORD category records the coordinates for customized structural templates used in model building. These are provided by the user and not referenced from an existing database. ; _category.id ma_template_coord _category.mandatory_code no # _category_key.name "_ma_template_coord.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_template_coord.template_id _ma_template_coord.group_PDB _ma_template_coord.type_symbol _ma_template_coord.label_atom_id _ma_template_coord.label_comp_id _ma_template_coord.label_entity_id _ma_template_coord.label_asym_id _ma_template_coord.label_seq_id _ma_template_coord.auth_seq_id _ma_template_coord.auth_asym_id _ma_template_coord.auth_atom_id _ma_template_coord.auth_comp_id _ma_template_coord.Cartn_x _ma_template_coord.Cartn_y _ma_template_coord.Cartn_z _ma_template_coord.occupancy _ma_template_coord.B_iso_or_equiv _ma_template_coord.formal_charge _ma_template_coord.ordinal_id _ma_template_coord.pdb_model_num 1 ATOM N N TYR 1 A 7 7 . . . -9.852 10.605 -6.336 1.00 91.82 . 1 1 1 ATOM C CA TYR 1 A 7 7 . . . -8.986 11.688 -5.817 1.00 91.82 . 2 1 1 ATOM C CB TYR 1 A 7 7 . . . -7.787 11.073 -5.072 1.00 91.82 . 3 1 1 ATOM C CG TYR 1 A 7 7 . . . -6.741 12.117 -4.873 1.00 91.82 . 4 1 1 ATOM C CD1 TYR 1 A 7 7 . . . -6.906 13.168 -3.998 1.00 91.82 . 5 1 1 ATOM C CD2 TYR 1 A 7 7 . . . -5.561 12.013 -5.571 1.00 91.82 . 6 1 1 ATOM C CE1 TYR 1 A 7 7 . . . -5.910 14.108 -3.843 1.00 91.82 . 7 1 1 ATOM C CE2 TYR 1 A 7 7 . . . -4.566 12.945 -5.421 1.00 91.82 . 8 1 1 ATOM C CZ TYR 1 A 7 7 . . . -4.738 13.997 -4.558 1.00 91.82 . 9 1 1 ATOM O OH TYR 1 A 7 7 . . . -3.708 14.949 -4.411 1.00 91.82 . 10 1 1 ATOM C C TYR 1 A 7 7 . . . -8.513 12.596 -6.909 1.00 91.82 . 11 1 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_template_coord # save_ # save__ma_template_coord.ordinal_id _item_description.description " A unique identifier for this coordinate position." # _item.name "_ma_template_coord.ordinal_id" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code int # save_ # save__ma_template_coord.template_id _item_description.description ; The identifier for the customized template structure. This data item is a pointer to _ma_template_customized.template_id in the MA_TEMPLATE_CUSTOMIZED category. ; # _item.name "_ma_template_coord.template_id" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_template_coord.template_id" _item_linked.parent_name "_ma_template_customized.template_id" # save_ # save__ma_template_coord.group_PDB _item_description.description ; The group of atoms to which the atom site in the starting model belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. ; # _item.name "_ma_template_coord.group_PDB" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value ATOM HETATM # save_ # save__ma_template_coord.type_symbol _item_description.description " The atom type symbol(element symbol) corresponding to this coordinate position." # _item.name "_ma_template_coord.type_symbol" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code code # save_ # save__ma_template_coord.label_entity_id _item_description.description " The entity identifier corresponding to this coordinate position." # _item.name "_ma_template_coord.label_entity_id" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code code # save_ # save__ma_template_coord.label_atom_id _item_description.description ; The atom identifier/name corresponding to this coordinate position. ; # _item.name "_ma_template_coord.label_atom_id" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code code # save_ # save__ma_template_coord.label_comp_id _item_description.description " The component identifier corresponding to this coordinate position." # _item.name "_ma_template_coord.label_comp_id" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code ucode # save_ # save__ma_template_coord.label_seq_id _item_description.description " The sequence index corresponding this to coordinate position." # _item.name "_ma_template_coord.label_seq_id" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code int # save_ # save__ma_template_coord.label_asym_id _item_description.description " The asym/strand id corresponding to this coordinate position." # _item.name "_ma_template_coord.label_asym_id" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code code # save_ # save__ma_template_coord.auth_seq_id _item_description.description " The author provided sequence index corresponding this to coordinate position." # _item.name "_ma_template_coord.auth_seq_id" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code int # save_ # save__ma_template_coord.auth_atom_id _item_description.description ; The author provided atom identifier/name corresponding to this coordinate position. ; # _item.name "_ma_template_coord.auth_atom_id" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code code # save_ # save__ma_template_coord.auth_comp_id _item_description.description " The author provided component identifier corresponding to this coordinate position." # _item.name "_ma_template_coord.auth_comp_id" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code ucode # save_ # save__ma_template_coord.auth_asym_id _item_description.description " The author provided asym/strand id corresponding to this coordinate position." # _item.name "_ma_template_coord.auth_asym_id" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code code # save_ # save__ma_template_coord.Cartn_x _item_description.description " The Cartesian X component corresponding to this coordinate position." # _item.name "_ma_template_coord.Cartn_x" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save__ma_template_coord.Cartn_y _item_description.description " The Cartesian Y component corresponding to this coordinate position." # _item.name "_ma_template_coord.Cartn_y" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save__ma_template_coord.Cartn_z _item_description.description " The Cartesian Z component corresponding to this coordinate position." # _item.name "_ma_template_coord.Cartn_z" _item.category_id ma_template_coord _item.mandatory_code yes # _item_type.code float # _item_units.code angstroms # save_ # save__ma_template_coord.occupancy _item_description.description ; The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. ; # _item.name "_ma_template_coord.occupancy" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code float # save_ # save__ma_template_coord.B_iso_or_equiv _item_description.description " The isotropic temperature factor corresponding to this coordinate position." # _item.name "_ma_template_coord.B_iso_or_equiv" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code float # _item_units.code 8pi2_angstroms_squared # save_ # save__ma_template_coord.formal_charge _item_description.description " The formal charge corresponding to this coordinate position." # _item.name "_ma_template_coord.formal_charge" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code int # save_ # save__ma_template_coord.pdb_model_num _item_description.description " The PDB model number." # _item.name "_ma_template_coord.pdb_model_num" _item.category_id ma_template_coord _item.mandatory_code no # _item_type.code int # save_ # save_ma_data _category.description ; Data items in the MA_DATA category capture the different kinds of data used in the modeling. These can be multiple sequence alignments, spatial restraints, template structures etc. ; _category.id ma_data _category.mandatory_code yes # _category_key.name "_ma_data.id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_data.id _ma_data.name _ma_data.content_type 1 "NMR NOE Distances" "spatial restraints" 2 "Target Template Alignment" "target-template alignment" 3 "Coevolution Data" "coevolution MSA" # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_data # save_ # save__ma_data.id _item_description.description " A unique identifier for the data." # _item.name "_ma_data.id" _item.category_id ma_data _item.mandatory_code yes # _item_type.code int # save_ # save__ma_data.content_type _item_description.description " The type of data held in the dataset." # _item.name "_ma_data.content_type" _item.category_id ma_data _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail target target "template structure" "template structure" "polymeric template library" "polymeric template library" "spatial restraints" "spatial restraints" "target-template alignment" "target-template alignment" "coevolution MSA" "coevolution MSA" "model coordinates" "model coordinates" "input structure" "input structure used in deep learning methods" "reference database" "reference database used" other other # save_ # save__ma_data.content_type_other_details _item_description.description " Details for other content types." # _item.name "_ma_data.content_type_other_details" _item.category_id ma_data _item.mandatory_code no # _item_type.code text # save_ # save__ma_data.name _item_description.description " An author-given name for the content held in the dataset." # _item.name "_ma_data.name" _item.category_id ma_data _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "NMR NOE Distances" "Target Template Alignment" "Coevolution Data" # save_ # save_ma_data_group _category.description ; Data items in the MA_DATA_GROUP category describes the collection of data into groups so that they can be used efficiently in the MA_PROTOCOL_STEP category. ; _category.id ma_data_group _category.mandatory_code no # _category_key.name "_ma_data_group.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_data_group.ordinal_id _ma_data_group.group_id _ma_data_group.data_id 1 1 2 2 1 3 3 1 4 4 2 3 5 2 4 6 2 5 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_data_group # save_ # save__ma_data_group.ordinal_id _item_description.description " A unique identifier for a group of data." # _item.name "_ma_data_group.ordinal_id" _item.category_id ma_data_group _item.mandatory_code yes # _item_type.code int # save_ # save__ma_data_group.group_id _item_description.description ; An identifier for the group entry. If data does not need to be grouped, then _ma_data_group.group_id is the same as _ma_data_group.data_id. ; # _item.name "_ma_data_group.group_id" _item.category_id ma_data_group _item.mandatory_code yes # _item_type.code int # save_ # save__ma_data_group.data_id _item_description.description ; The identifier for the data. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_data_group.data_id" _item.category_id ma_data_group _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_data_group.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save_ma_data_ref_db _category.description ; Data items in the MA_DATA_REF_DB category capture the details regarding reference databases used in the modeling. These include the sequence databases used for template search, alignments, etc. ; _category.id ma_data_ref_db _category.mandatory_code no # _category_key.name "_ma_data_ref_db.data_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_data_ref_db.id _ma_data_ref_db.name _ma_data_ref_db.location_url _ma_data_ref_db.version _ma_data_ref_db.release_date 1 . . . . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_data_ref_db # save_ # save__ma_data_ref_db.data_id _item_description.description ; Identifier for the reference database. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_data_ref_db.data_id" _item.category_id ma_data_ref_db _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_data_ref_db.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save__ma_data_ref_db.name _item_description.description " Name of the reference database." # _item.name "_ma_data_ref_db.name" _item.category_id ma_data_ref_db _item.mandatory_code yes # _item_type.code line # save_ # save__ma_data_ref_db.location_url _item_description.description " URL for the reference database." # _item.name "_ma_data_ref_db.location_url" _item.category_id ma_data_ref_db _item.mandatory_code yes # _item_type.code code # save_ # save__ma_data_ref_db.version _item_description.description " Version of the reference database." # _item.name "_ma_data_ref_db.version" _item.category_id ma_data_ref_db _item.mandatory_code no # _item_type.code code # save_ # save__ma_data_ref_db.release_date _item_description.description " Release date of the version specified in _ma_data_ref_db.version." # _item.name "_ma_data_ref_db.release_date" _item.category_id ma_data_ref_db _item.mandatory_code no # _item_type.code yyyy-mm-dd # save_ # save_ma_coevolution_seq_db_ref _category.description ; Data items in the MA_COEVOLUTION_SEQ_DB_REF category record details about the reference database identifiers for the sequences in the coevolution multiple sequence alignments. ; _category.id ma_coevolution_seq_db_ref _category.mandatory_code no # _category_key.name "_ma_coevolution_seq_db_ref.seq_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_coevolution_seq_db_ref.seq_id _ma_coevolution_seq_db_ref.seq_db_name _ma_coevolution_seq_db_ref.seq_db_code _ma_coevolution_seq_db_ref.seq_db_accession _ma_coevolution_seq_db_ref.seq_db_isoform _ma_coevolution_seq_db_ref.seq_db_align_begin _ma_coevolution_seq_db_ref.seq_db_align_end 1 UNP B2RHG4_PORG3 B2RHG4 ? 26 51 2 GB AE000513.1 11612676 ? 254393 254514 ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_coevolution_seq_db_ref # save_ # save__ma_coevolution_seq_db_ref.seq_id _item_description.description " An identifier for the sequence." # _item.name "_ma_coevolution_seq_db_ref.seq_id" _item.category_id ma_coevolution_seq_db_ref _item.mandatory_code yes # _item_type.code int # save_ # save__ma_coevolution_seq_db_ref.db_name _item_description.description ; The name of the database containing reference information about this sequence. ; # _item.name "_ma_coevolution_seq_db_ref.db_name" _item.category_id ma_coevolution_seq_db_ref _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail UNP UniProtKB GB Genbank # save_ # save__ma_coevolution_seq_db_ref.db_code _item_description.description ; The code for this sequence in the named database. This can include the version number. ; # _item.name "_ma_coevolution_seq_db_ref.db_code" _item.category_id ma_coevolution_seq_db_ref _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case B2RHG4_PORG3 AE000513.1 # save_ # save__ma_coevolution_seq_db_ref.db_accession _item_description.description " Accession code assigned by the reference database." # _item.name "_ma_coevolution_seq_db_ref.db_accession" _item.category_id ma_coevolution_seq_db_ref _item.mandatory_code yes # _item_type.code code # loop_ _item_examples.case P07617 11612676 B2RHG4 # save_ # save__ma_coevolution_seq_db_ref.db_isoform _item_description.description ; Database code assigned by the reference database for a sequence isoform. An isoform sequence is an alternative protein sequence that can be generated from the same gene by a single or by a combination of biological events such as: alternative promoter usage, alternative splicing, alternative initiation and ribosomal frameshifting. ; # _item.name "_ma_coevolution_seq_db_ref.db_isoform" _item.category_id ma_coevolution_seq_db_ref _item.mandatory_code no # _item_type.code code # _item_examples.case P29994-6 # save_ # save__ma_coevolution_seq_db_ref.seq_db_align_begin _item_description.description ; Beginning index in the chemical sequence from the reference database. ; # _item.name "_ma_coevolution_seq_db_ref.seq_db_align_begin" _item.category_id ma_coevolution_seq_db_ref _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 1 2 # save_ # save__ma_coevolution_seq_db_ref.seq_db_align_end _item_description.description ; Ending index in the chemical sequence from the reference database. ; # _item.name "_ma_coevolution_seq_db_ref.seq_db_align_end" _item.category_id ma_coevolution_seq_db_ref _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case 105 245 # save_ # save_ma_coevolution_msa _category.description ; Data items in the MA_COEVOLUTION_MSA category record details about the coevolution multiple sequence alignments. ; _category.id ma_coevolution_msa _category.mandatory_code no # _category_key.name "_ma_coevolution_msa.seq_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_coevolution_msa.ordinal_id _ma_coevolution_msa.msa_id _ma_coevolution_msa.seq_id _ma_coevolution_msa.sequence 1 1 1 . 2 1 2 . #...abbreviated... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_coevolution_msa # save_ # save__ma_coevolution_msa.ordinal_id _item_description.description " A unique identifier for the category." # _item.name "_ma_coevolution_msa.ordinal_id" _item.category_id ma_coevolution_msa _item.mandatory_code yes # _item_type.code int # save_ # save__ma_coevolution_msa.msa_id _item_description.description ; An identifier for the coevolution MSA. This data item is a pointer to _ma_coevolution_msa_details.msa_id in the MA_COEVOLUTION_MSA_DETAILS category. ; # _item.name "_ma_coevolution_msa.msa_id" _item.category_id ma_coevolution_msa _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_coevolution_msa.msa_id" _item_linked.parent_name "_ma_coevolution_msa_details.msa_id" # save_ # save__ma_coevolution_msa.seq_id _item_description.description ; An identifier for the sequence. This data item is a pointer to _ma_coevolution_seq_db_ref.seq_id in the MA_COEVOLUTION_SEQ_DB_REF category. ; # _item.name "_ma_coevolution_msa.seq_id" _item.category_id ma_coevolution_msa _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_coevolution_msa.seq_id" _item_linked.parent_name "_ma_coevolution_seq_db_ref.seq_id" # save_ # save__ma_coevolution_msa.sequence _item_description.description " The one letter code of the polymer sequence with gaps as in the alignment." # _item.name "_ma_coevolution_msa.sequence" _item.category_id ma_coevolution_msa _item.mandatory_code yes # _item_type.code text # save_ # save_ma_coevolution_msa_details _category.description ; Data items in the MA_COEVOLUTION_MSA_DETAILS category record details about the coevolution MSA used in the modeling. ; _category.id ma_coevolution_msa_details _category.mandatory_code no # _category_key.name "_ma_coevolution_msa_details.msa_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_coevolution_msa_details.msa_id _ma_coevolution_msa_details.target_entity_id _ma_coevolution_msa_details.target_sequence _ma_coevolution_msa_details.data_id _ma_coevolution_msa_details.software_group_id _ma_coevolution_msa_details.seq_clust_db _ma_coevolution_msa_details.seq_clust_db_version 1 1 . 1 2 . . 2 2 . 1 2 . . #...abbreviated... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_coevolution_msa_details # save_ # save__ma_coevolution_msa_details.msa_id _item_description.description " An identifier for the coevolution MSA." # _item.name "_ma_coevolution_msa_details.msa_id" _item.category_id ma_coevolution_msa_details _item.mandatory_code yes # _item_type.code int # save_ # save__ma_coevolution_msa_details.target_entity_id _item_description.description " An identifier for the target entity." # _item.name "_ma_coevolution_msa_details.target_entity_id" _item.category_id ma_coevolution_msa_details _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_coevolution_msa_details.target_entity_id" _item_linked.parent_name "_ma_target_entity.entity_id" # save_ # save__ma_coevolution_msa_details.target_sequence _item_description.description " The one letter code of the target sequence with gaps as in the alignment." # _item.name "_ma_coevolution_msa_details.target_sequence" _item.category_id ma_coevolution_msa_details _item.mandatory_code yes # _item_type.code text # save_ # save__ma_coevolution_msa_details.seq_clust_db _item_description.description " The sequence cluster database used to obtain the coevolution MSA." # _item.name "_ma_coevolution_msa_details.seq_clust_db" _item.category_id ma_coevolution_msa_details _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail UniRef100 . UniRef90 . UniRef50 . NR20 . Other . # save_ # save__ma_coevolution_msa_details.seq_clust_db_other_details _item_description.description " Other details for sequence cluster database used." # _item.name "_ma_coevolution_msa_details.seq_clust_db_other_details" _item.category_id ma_coevolution_msa_details _item.mandatory_code yes # _item_type.code line # save_ # save__ma_coevolution_msa_details.seq_clust_db_version _item_description.description ; Version of the sequence cluster database. This might correspond to the release date of the database. ; # _item.name "_ma_coevolution_msa_details.seq_clust_db_version" _item.category_id ma_coevolution_msa_details _item.mandatory_code yes # _item_type.code line # save_ # save__ma_coevolution_msa_details.data_id _item_description.description ; The data_id identifier. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_coevolution_msa_details.data_id" _item.category_id ma_coevolution_msa_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_coevolution_msa_details.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save__ma_coevolution_msa_details.software_group_id _item_description.description ; Identifier to the set of software used to obtain the coevolution multiple sequence alignment. This data item is a pointer to the _ma_software_group.group_id in the MA_SOFTWARE_GROUP category. ; # _item.name "_ma_coevolution_msa_details.software_group_id" _item.category_id ma_coevolution_msa_details _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_coevolution_msa_details.software_group_id" _item_linked.parent_name "_ma_software_group.group_id" # save_ # save_ma_restraints _category.description ; Data items in the MA_RESTRAINTS category provides the list of the different types of spatial restraints used in the modeling. ; _category.id ma_restraints _category.mandatory_code no # _category_key.name "_ma_restraints.restraint_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_restraints.restraint_id _ma_restraints.data_id _ma_restraints.name _ma_restraints.restraint_type _ma_restraints.details 1 1 . "distance restraints" . 2 2 . "dihedral restraints" . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_restraints # save_ # save__ma_restraints.restraint_id _item_description.description " A unique identifier for the restraint." # _item.name "_ma_restraints.restraint_id" _item.category_id ma_restraints _item.mandatory_code yes # _item_type.code int # save_ # save__ma_restraints.name _item_description.description " An author-given name for the set of restraints." # _item.name "_ma_restraints.name" _item.category_id ma_restraints _item.mandatory_code yes # _item_type.code line # save_ # save__ma_restraints.restraint_type _item_description.description " The type of restraint." # _item.name "_ma_restraints.restraint_type" _item.category_id ma_restraints _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "distance restraint" "dihedral restraint" "angle restraint" other # save_ # save__ma_restraints.restraint_type_other_details _item_description.description " Details for other restraint types." # _item.name "_ma_restraints.restraint_type_other_details" _item.category_id ma_restraints _item.mandatory_code no # _item_type.code text # save_ # save__ma_restraints.data_id _item_description.description ; The identifier linking to the data category. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_restraints.data_id" _item.category_id ma_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_restraints.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save__ma_restraints.details _item_description.description " Additional details regarding the restraints used in the modeling." # _item.name "_ma_restraints.details" _item.category_id ma_restraints _item.mandatory_code yes # _item_type.code text # save_ # save_ma_distance_restraints _category.description ; Data items in the MA_DISTANCE_RESTRAINTS category records the list of distance restraints used in the modeling. These distances can be atomic or residue-wise distances. This has been adapted from the widely used CASP RR format (http://www.predictioncenter.org/casp8/index.cgi?page=format#RR). These distances may be derived from various coevolution MSA or other exeperimental or computational methods. ; _category.id ma_distance_restraints _category.mandatory_code no # _category_key.name "_ma_distance_restraints.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_distance_restraints.ordinal_id _ma_distance_restraints.restraint_id _ma_distance_restraints.entity_id_1 _ma_distance_restraints.asym_id_1 _ma_distance_restraints.seq_id_1 _ma_distance_restraints.comp_id_1 _ma_distance_restraints.atom_id_1 _ma_distance_restraints.entity_id_2 _ma_distance_restraints.asym_id_2 _ma_distance_restraints.seq_id_2 _ma_distance_restraints.comp_id_2 _ma_distance_restraints.atom_id_2 _ma_distance_restraints.upper_limit _ma_distance_restraints.upper_limit_esd _ma_distance_restraints.restraint_type _ma_distance_restraints.granularity 1 1 3 C 17 LYS NZ 3 C 421 GLU OE1 4.8 0.2 'upper bound' 'by-atom' 2 1 3 C 206 LYS NZ 3 C 219 ASP OD1 4.8 0.2 'upper bound' 'by-atom' 3 1 3 C 38 LYS NZ 3 C 429 GLU OE1 4.8 0.2 'upper bound' 'by-atom' 4 1 3 C 400 LYS NZ 3 C 440 GLU OE1 4.8 0.2 'upper bound' 'by-atom' 5 1 3 C 400 LYS NZ 3 C 441 GLU OE1 4.8 0.2 'upper bound' 'by-atom' 6 1 3 C 400 LYS NZ 3 C 523 ASP OD1 4.8 0.2 'upper bound' 'by-atom' 7 1 3 C 735 LYS NZ 3 C 403 ASP OD1 4.8 0.2 'upper bound' 'by-atom' 8 1 3 C 735 LYS NZ 3 C 405 GLU OE1 4.8 0.2 'upper bound' 'by-atom' 9 1 3 C 865 LYS NZ 3 C 894 GLU OE1 4.8 0.2 'upper bound' 'by-atom' 10 1 3 C 865 LYS NZ 3 C 898 ASP OD1 4.8 0.2 'upper bound' 'by-atom' 11 1 4 D 103 LYS NZ 4 D 130 ASP OD1 4.8 0.2 'upper bound' 'by-atom' 12 1 4 D 103 LYS NZ 4 D 131 GLU OE1 4.8 0.2 'upper bound' 'by-atom' # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_distance_restraints # save_ # save__ma_distance_restraints.ordinal_id _item_description.description " A unique identifier for the distance restraint record." # _item.name "_ma_distance_restraints.ordinal_id" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code int # save_ # save__ma_distance_restraints.restraint_id _item_description.description " An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category." # _item.name "_ma_distance_restraints.restraint_id" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_distance_restraints.restraint_id" _item_linked.parent_name "_ma_restraints.restraint_id" # save_ # save__ma_distance_restraints.entity_id_1 _item_description.description ; The entity identifier for the first partner in the distance restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_distance_restraints.entity_id_1" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_distance_restraints.entity_id_1" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_distance_restraints.entity_id_2 _item_description.description ; The entity identifier for the second partner in the distance restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_distance_restraints.entity_id_2" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_distance_restraints.entity_id_2" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_distance_restraints.asym_id_1 _item_description.description ; An asym/strand identifier for the first partner in the distance restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_distance_restraints.asym_id_1" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_distance_restraints.asym_id_1" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_distance_restraints.asym_id_2 _item_description.description ; An asym/strand identifier for the second partner in the distance restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_distance_restraints.asym_id_2" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_distance_restraints.asym_id_2" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_distance_restraints.comp_id_1 _item_description.description ; The component identifier for the first partner in the distance restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_distance_restraints.comp_id_1" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_distance_restraints.comp_id_1" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_distance_restraints.comp_id_2 _item_description.description ; The component identifier for the second partner in the distance restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_distance_restraints.comp_id_2" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_distance_restraints.comp_id_2" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_distance_restraints.seq_id_1 _item_description.description ; The sequence index for the first partner in the distance restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_distance_restraints.seq_id_1" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_distance_restraints.seq_id_1" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_distance_restraints.seq_id_2 _item_description.description ; The sequence index for the second partner in the distance restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_distance_restraints.seq_id_2" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_distance_restraints.seq_id_2" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_distance_restraints.atom_id_1 _item_description.description ; A atom identifier for the first partner in the distance restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_distance_restraints.atom_id_1" _item.category_id ma_distance_restraints _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_ma_distance_restraints.atom_id_1" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_distance_restraints.atom_id_2 _item_description.description ; A atom identifier for the second partner in the distance restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_distance_restraints.atom_id_2" _item.category_id ma_distance_restraints _item.mandatory_code no # _item_type.code atcode # _item_linked.child_name "_ma_distance_restraints.atom_id_2" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_distance_restraints.lower_limit _item_description.description " The lower limit of the distance threshold." # _item.name "_ma_distance_restraints.lower_limit" _item.category_id ma_distance_restraints _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__ma_distance_restraints.upper_limit _item_description.description " The upper limit of the distance threshold." # _item.name "_ma_distance_restraints.upper_limit" _item.category_id ma_distance_restraints _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__ma_distance_restraints.lower_limit_esd _item_description.description " The estimated standard deviation of the lower limit distance threshold applied to this distance restraint." # _item.name "_ma_distance_restraints.lower_limit_esd" _item.category_id ma_distance_restraints _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__ma_distance_restraints.upper_limit_esd _item_description.description " The estimated standard deviation of the upper limit distance threshold applied to this distance restraint." # _item.name "_ma_distance_restraints.upper_limit_esd" _item.category_id ma_distance_restraints _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__ma_distance_restraints.probability _item_description.description ; The real number that indicates the probability that the distance restraint is correct. This number should fall between 0.0 and 1.0. ; # _item.name "_ma_distance_restraints.probability" _item.category_id ma_distance_restraints _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 1.0 1.0 1.0 # save_ # save__ma_distance_restraints.restraint_type _item_description.description " The type of distance restraint applied." # _item.name "_ma_distance_restraints.restraint_type" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "lower bound" "upper bound" "lower and upper bound" # save_ # save__ma_distance_restraints.granularity _item_description.description " The granularity of the predicted contact as applied to the model." # _item.name "_ma_distance_restraints.granularity" _item.category_id ma_distance_restraints _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail by-residue "Restraint applied to the specific residue represented by the alpha carbon atom" by-atom "Restraint applied to the specified atoms" # save_ # save_ma_angle_restraints _category.description ; Data items in the MA_ANGLE_RESTRAINTS category captures the details of angle restraints between atoms. Each angle is spanned from atom one to atom three. Each atom defining the angle can be part of any entity present and does not originate in the same entity. ; _category.id ma_angle_restraints _category.mandatory_code no # _category_key.name "_ma_angle_restraints.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_angle_restraints.ordinal_id _ma_angle_restraints.restraint_id _ma_angle_restraints.entity_id_1 _ma_angle_restraints.asym_id_1 _ma_angle_restraints.seq_id_1 _ma_angle_restraints.comp_id_1 _ma_angle_restraints.atom_id_1 _ma_angle_restraints.entity_id_2 _ma_angle_restraints.asym_id_2 _ma_angle_restraints.seq_id_2 _ma_angle_restraints.comp_id_2 _ma_angle_restraints.atom_id_2 _ma_angle_restraints.entity_id_3 _ma_angle_restraints.asym_id_3 _ma_angle_restraints.seq_id_3 _ma_angle_restraints.comp_id_3 _ma_angle_restraints.atom_id_3 _ma_angle_restraints.lower_limit _ma_angle_restraints.upper_limit _ma_angle_restraints.restraint_type _ma_angle_restraints.name 1 2 1 A 21 ALA N 1 A 21 ALA CA 1 A 21 ALA C 1 -60.0 -40.0 'upper and lower bound' . 2 2 1 A 21 ALA C 1 A 22 THR N 1 A 22 THR CA 1 -60.0 -40.0 'upper and lower bound' . 3 2 1 A 23 LYS C 1 A 24 ASP N 1 A 24 ASP CA 1 -60.0 -40.0 'upper and lower bound' . 4 2 1 A 24 ASP N 1 A 24 ASP CA 1 A 24 ASP C 1 90.0 120.0 'upper and lower bound' . 5 2 1 A 15 GLY C 1 A 16 ASN N 1 A 16 ASN CA 1 -60.0 -40.0 'upper and lower bound' . 6 2 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C 1 90.0 120.0 'upper and lower bound' . 7 2 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C 1 140.0 170.0 'upper and lower bound' . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_angle_restraints # save_ # save__ma_angle_restraints.ordinal_id _item_description.description " A unique identifier for the angle restraint record." # _item.name "_ma_angle_restraints.ordinal_id" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code int # save_ # save__ma_angle_restraints.restraint_id _item_description.description " An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category." # _item.name "_ma_angle_restraints.restraint_id" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_angle_restraints.restraint_id" _item_linked.parent_name "_ma_restraints.restraint_id" # save_ # save__ma_angle_restraints.entity_id_1 _item_description.description ; The entity identifier for the first partner in the angle restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.entity_id_1" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_angle_restraints.entity_id_1" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_angle_restraints.entity_id_2 _item_description.description ; The entity identifier for the second partner in the angle restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.entity_id_2" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_angle_restraints.entity_id_2" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_angle_restraints.entity_id_3 _item_description.description ; The entity identifier for the third partner in the angle restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.entity_id_3" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_angle_restraints.entity_id_3" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_angle_restraints.asym_id_1 _item_description.description ; An asym/strand identifier for the first partner in the angle restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_angle_restraints.asym_id_1" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_angle_restraints.asym_id_1" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_angle_restraints.asym_id_2 _item_description.description ; An asym/strand identifier for the second partner in the angle restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_angle_restraints.asym_id_2" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_angle_restraints.asym_id_2" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_angle_restraints.asym_id_3 _item_description.description ; An asym/strand identifier for the third partner in the angle restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_angle_restraints.asym_id_3" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_angle_restraints.asym_id_3" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_angle_restraints.comp_id_1 _item_description.description ; The component identifier for the first partner in the angle restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.comp_id_1" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_angle_restraints.comp_id_1" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_angle_restraints.comp_id_2 _item_description.description ; The component identifier for the second partner in the angle restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.comp_id_2" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_angle_restraints.comp_id_2" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_angle_restraints.comp_id_3 _item_description.description ; The component identifier for the third partner in the angle restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.comp_id_3" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_angle_restraints.comp_id_3" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_angle_restraints.seq_id_1 _item_description.description ; The sequence index for the first partner in the angle restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.seq_id_1" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_angle_restraints.seq_id_1" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_angle_restraints.seq_id_2 _item_description.description ; The sequence index for the second partner in the angle restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.seq_id_2" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_angle_restraints.seq_id_2" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_angle_restraints.seq_id_3 _item_description.description ; The sequence index for the third partner in the angle restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_angle_restraints.seq_id_3" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_angle_restraints.seq_id_3" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_angle_restraints.atom_id_1 _item_description.description ; Atom identifier for the first partner in the angle restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_angle_restraints.atom_id_1" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_ma_angle_restraints.atom_id_1" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_angle_restraints.atom_id_2 _item_description.description ; Atom identifier for the second partner in the angle restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_angle_restraints.atom_id_2" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_ma_angle_restraints.atom_id_2" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_angle_restraints.atom_id_3 _item_description.description ; Atom identifier for the third partner in the angle restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_angle_restraints.atom_id_3" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_ma_angle_restraints.atom_id_3" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_angle_restraints.lower_limit _item_description.description " The lower limit of the angle threshold." # _item.name "_ma_angle_restraints.lower_limit" _item.category_id ma_angle_restraints _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__ma_angle_restraints.upper_limit _item_description.description " The upper limit of the angle threshold." # _item.name "_ma_angle_restraints.upper_limit" _item.category_id ma_angle_restraints _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__ma_angle_restraints.lower_limit_esd _item_description.description " The estimated standard deviation of the lower limit applied to this angle restraint." # _item.name "_ma_angle_restraints.lower_limit_esd" _item.category_id ma_angle_restraints _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__ma_angle_restraints.upper_limit_esd _item_description.description " The estimated standard deviation of the upper limit applied to this angle restraint." # _item.name "_ma_angle_restraints.upper_limit_esd" _item.category_id ma_angle_restraints _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__ma_angle_restraints.probability _item_description.description ; The real number that indicates the probability that the angle restraint is correct. This number should fall between 0.0 and 1.0. ; # _item.name "_ma_angle_restraints.probability" _item.category_id ma_angle_restraints _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 1.0 1.0 1.0 # save_ # save__ma_angle_restraints.restraint_type _item_description.description " The type of restraint applied." # _item.name "_ma_angle_restraints.restraint_type" _item.category_id ma_angle_restraints _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "lower bound" "upper bound" "upper and lower bound" # save_ # save__ma_angle_restraints.name _item_description.description " The angle name, if applicable." # _item.name "_ma_angle_restraints.name" _item.category_id ma_angle_restraints _item.mandatory_code no # _item_type.code code # save_ # save_ma_dihedral_restraints _category.description ; Data items in the MA_DIHEDRAL_RESTRAINTS category captures the details of dihedral restraints between atoms. A dihedral is spanned sequentially from atom one to atom four. ; _category.id ma_dihedral_restraints _category.mandatory_code no # _category_key.name "_ma_dihedral_restraints.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_dihedral_restraints.ordinal_id _ma_dihedral_restraints.restraint_id _ma_dihedral_restraints.entity_id_1 _ma_dihedral_restraints.asym_id_1 _ma_dihedral_restraints.seq_id_1 _ma_dihedral_restraints.comp_id_1 _ma_dihedral_restraints.atom_id_1 _ma_dihedral_restraints.entity_id_2 _ma_dihedral_restraints.asym_id_2 _ma_dihedral_restraints.seq_id_2 _ma_dihedral_restraints.comp_id_2 _ma_dihedral_restraints.atom_id_2 _ma_dihedral_restraints.entity_id_3 _ma_dihedral_restraints.asym_id_3 _ma_dihedral_restraints.seq_id_3 _ma_dihedral_restraints.comp_id_3 _ma_dihedral_restraints.atom_id_3 _ma_dihedral_restraints.entity_id_4 _ma_dihedral_restraints.asym_id_4 _ma_dihedral_restraints.seq_id_4 _ma_dihedral_restraints.comp_id_4 _ma_dihedral_restraints.atom_id_4 _ma_dihedral_restraints.lower_limit _ma_dihedral_restraints.upper_limit _ma_dihedral_restraints.restraint_type _ma_dihedral_restraints.name 1 2 1 A 21 ALA N 1 A 21 ALA CA 1 A 21 ALA C 1 A 22 THR N -60.0 -40.0 'upper and lower bound' PSI 2 2 1 A 21 ALA C 1 A 22 THR N 1 A 22 THR CA 1 A 22 THR C -60.0 -40.0 'upper and lower bound' PHI 3 2 1 A 23 LYS C 1 A 24 ASP N 1 A 24 ASP CA 1 A 24 ASP C -60.0 -40.0 'upper and lower bound' PHI 4 2 1 A 24 ASP N 1 A 24 ASP CA 1 A 24 ASP C 1 A 25 HIS N 90.0 120.0 'upper and lower bound' PSI 5 2 1 A 15 GLY C 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C -60.0 -40.0 'upper and lower bound' PHI 6 2 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C 1 A 17 CYS N 90.0 120.0 'upper and lower bound' PSI 7 2 1 A 16 ASN N 1 A 16 ASN CA 1 A 16 ASN C 1 A 17 CYS N 140.0 170.0 'upper and lower bound' PSI # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_dihedral_restraints # save_ # save__ma_dihedral_restraints.ordinal_id _item_description.description " A unique identifier for the dihedral restraint record." # _item.name "_ma_dihedral_restraints.ordinal_id" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code int # save_ # save__ma_dihedral_restraints.restraint_id _item_description.description " An identifier pointing to the _ma_restraints.restraint_id in the MA_RESTRAINTS category." # _item.name "_ma_dihedral_restraints.restraint_id" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_dihedral_restraints.restraint_id" _item_linked.parent_name "_ma_restraints.restraint_id" # save_ # save__ma_dihedral_restraints.entity_id_1 _item_description.description ; The entity identifier for the first partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.entity_id_1" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_dihedral_restraints.entity_id_1" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_dihedral_restraints.entity_id_2 _item_description.description ; The entity identifier for the second partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.entity_id_2" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_dihedral_restraints.entity_id_2" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_dihedral_restraints.entity_id_3 _item_description.description ; The entity identifier for the third partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.entity_id_3" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_dihedral_restraints.entity_id_3" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_dihedral_restraints.entity_id_4 _item_description.description ; The entity identifier for the fourth partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.entity_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.entity_id_4" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_dihedral_restraints.entity_id_4" _item_linked.parent_name "_entity_poly_seq.entity_id" # save_ # save__ma_dihedral_restraints.asym_id_1 _item_description.description ; An asym/strand identifier for the first partner in the dihedral restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_dihedral_restraints.asym_id_1" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_dihedral_restraints.asym_id_1" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_dihedral_restraints.asym_id_2 _item_description.description ; An asym/strand identifier for the second partner in the dihedral restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_dihedral_restraints.asym_id_2" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_dihedral_restraints.asym_id_2" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_dihedral_restraints.asym_id_3 _item_description.description ; An asym/strand identifier for the third partner in the dihedral restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_dihedral_restraints.asym_id_3" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_dihedral_restraints.asym_id_3" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_dihedral_restraints.asym_id_4 _item_description.description ; An asym/strand identifier for the fourth partner in the dihedral restraint. This data item is a pointer to _struct_asym.id in the STRUCT_ASY category. ; # _item.name "_ma_dihedral_restraints.asym_id_4" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_dihedral_restraints.asym_id_4" _item_linked.parent_name "_struct_asym.id" # save_ # save__ma_dihedral_restraints.comp_id_1 _item_description.description ; The component identifier for the first partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.comp_id_1" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_dihedral_restraints.comp_id_1" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_dihedral_restraints.comp_id_2 _item_description.description ; The component identifier for the second partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.comp_id_2" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_dihedral_restraints.comp_id_2" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_dihedral_restraints.comp_id_3 _item_description.description ; The component identifier for the third partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.comp_id_3" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_dihedral_restraints.comp_id_3" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_dihedral_restraints.comp_id_4 _item_description.description ; The component identifier for the fourth partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.mon_id in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.comp_id_4" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_dihedral_restraints.comp_id_4" _item_linked.parent_name "_entity_poly_seq.mon_id" # save_ # save__ma_dihedral_restraints.seq_id_1 _item_description.description ; The sequence index for the first partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.seq_id_1" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_dihedral_restraints.seq_id_1" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_dihedral_restraints.seq_id_2 _item_description.description ; The sequence index for the second partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.seq_id_2" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_dihedral_restraints.seq_id_2" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_dihedral_restraints.seq_id_3 _item_description.description ; The sequence index for the third partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.seq_id_3" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_dihedral_restraints.seq_id_3" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_dihedral_restraints.seq_id_4 _item_description.description ; The sequence index for the fourth partner in the dihedral restraint. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. ; # _item.name "_ma_dihedral_restraints.seq_id_4" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_dihedral_restraints.seq_id_4" _item_linked.parent_name "_entity_poly_seq.num" # save_ # save__ma_dihedral_restraints.atom_id_1 _item_description.description ; Atom identifier for the first partner in the dihedral restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_dihedral_restraints.atom_id_1" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_ma_dihedral_restraints.atom_id_1" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_dihedral_restraints.atom_id_2 _item_description.description ; Atom identifier for the second partner in the dihedral restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_dihedral_restraints.atom_id_2" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_ma_dihedral_restraints.atom_id_2" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_dihedral_restraints.atom_id_3 _item_description.description ; Atom identifier for the third partner in the dihedral restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_dihedral_restraints.atom_id_3" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_ma_dihedral_restraints.atom_id_3" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_dihedral_restraints.atom_id_4 _item_description.description ; Atom identifier for the fourth partner in the dihedral restraint. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. ; # _item.name "_ma_dihedral_restraints.atom_id_4" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code atcode # _item_linked.child_name "_ma_dihedral_restraints.atom_id_4" _item_linked.parent_name "_chem_comp_atom.atom_id" # save_ # save__ma_dihedral_restraints.uncertainty _item_description.description " The uncertainty to the dihedral threshold." # _item.name "_ma_dihedral_restraints.uncertainty" _item.category_id ma_dihedral_restraints _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__ma_dihedral_restraints.lower_limit _item_description.description " The lower limit of the dihedral threshold." # _item.name "_ma_dihedral_restraints.lower_limit" _item.category_id ma_dihedral_restraints _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__ma_dihedral_restraints.upper_limit _item_description.description " The upper limit of the dihedral threshold." # _item.name "_ma_dihedral_restraints.upper_limit" _item.category_id ma_dihedral_restraints _item.mandatory_code no # _item_type.code float # _item_units.code degrees # save_ # save__ma_dihedral_restraints.lower_limit_esd _item_description.description " The estimated standard deviation of the lower limit applied to this dihedral restraint." # _item.name "_ma_dihedral_restraints.lower_limit_esd" _item.category_id ma_dihedral_restraints _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__ma_dihedral_restraints.upper_limit_esd _item_description.description " The estimated standard deviation of the upper limit applied to this dihedral restraint." # _item.name "_ma_dihedral_restraints.upper_limit_esd" _item.category_id ma_dihedral_restraints _item.mandatory_code no # _item_type.code float # _item_units.code angstroms # save_ # save__ma_dihedral_restraints.probability _item_description.description ; The real number that indicates the probability that the dihedral restraint is correct. This number should fall between 0.0 and 1.0. ; # _item.name "_ma_dihedral_restraints.probability" _item.category_id ma_dihedral_restraints _item.mandatory_code no # _item_type.code float # loop_ _item_range.minimum _item_range.maximum 0.0 0.0 0.0 1.0 1.0 1.0 # save_ # save__ma_dihedral_restraints.restraint_type _item_description.description " The type of restraint applied." # _item.name "_ma_dihedral_restraints.restraint_type" _item.category_id ma_dihedral_restraints _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "lower bound" "upper bound" "upper and lower bound" # save_ # save__ma_dihedral_restraints.name _item_description.description " The dihedral angle name, if applicable." # _item.name "_ma_dihedral_restraints.name" _item.category_id ma_dihedral_restraints _item.mandatory_code no # _item_type.code code # loop_ _item_examples.case PHI PSI # save_ # save_ma_restraints_group _category.description ; Data items in the MA_RESTRAINTS_GROUP category captures the details of groups of restraints used in the modeling. ; _category.id ma_restraints_group _category.mandatory_code no # _category_key.name "_ma_restraints_group.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_restraints_group.ordinal_id _ma_restraints_group.group_id _ma_restraints_group.restraint_id 1 1 2 2 1 3 3 1 4 4 2 3 5 2 4 6 2 5 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_restraints_group # save_ # save__ma_restraints_group.ordinal_id _item_description.description " A unique identifier for a group of restraints." # _item.name "_ma_restraints_group.ordinal_id" _item.category_id ma_restraints_group _item.mandatory_code yes # _item_type.code int # save_ # save__ma_restraints_group.group_id _item_description.description " An identifier for the group entry." # _item.name "_ma_restraints_group.group_id" _item.category_id ma_restraints_group _item.mandatory_code yes # _item_type.code int # save_ # save__ma_restraints_group.restraint_id _item_description.description ; The identifier for the set of restraints. This data item is a pointer to _ma_restraints.restraint_id in the MA_RESTRAINTS category. ; # _item.name "_ma_restraints_group.restraint_id" _item.category_id ma_restraints_group _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_restraints_group.restraint_id" _item_linked.parent_name "_ma_restraints.restraint_id" # save_ # save_ma_protocol_step _category.description ; Data items in the MA_PROTOCOL_STEP category captures the details of the modeling protocol and individial steps within each protocol. ; _category.id ma_protocol_step _category.mandatory_code yes # _category_key.name "_ma_protocol_step.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id _ma_protocol_step.method_type _ma_protocol_step.step_name _ma_protocol_step.software_group_id _ma_protocol_step.input_data_group_id _ma_protocol_step.output_data_group_id 1 1 1 "template search" . 2 1 5 2 1 2 "template search" . 2 2 6 3 1 3 "template search" . 2 3 7 4 1 4 "template search" . 2 4 8 5 2 1 "template selection" . 2 5 9 6 2 2 "template selection" . 2 6 10 7 2 3 "template selection" . 2 7 11 8 2 4 "template selection" . 2 8 12 9 3 1 "modeling" . 2 13 14 10 4 1 "model selection" . 2 14 15 # ... abbreviated ... # ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_protocol_step # save_ # save__ma_protocol_step.ordinal_id _item_description.description " This is a counter keeping track of the protocol steps." # _item.name "_ma_protocol_step.ordinal_id" _item.category_id ma_protocol_step _item.mandatory_code yes # _item_type.code int # save_ # save__ma_protocol_step.protocol_id _item_description.description " Unique identifier for the protocol." # _item.name "_ma_protocol_step.protocol_id" _item.category_id ma_protocol_step _item.mandatory_code yes # _item_type.code int # save_ # save__ma_protocol_step.step_id _item_description.description " Unique identifier for the protocol step." # _item.name "_ma_protocol_step.step_id" _item.category_id ma_protocol_step _item.mandatory_code yes # _item_type.code int # save_ # save__ma_protocol_step.method_type _item_description.description " The method type that was applied in this protocol step." # _item.name "_ma_protocol_step.method_type" _item.category_id ma_protocol_step _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value "template search" "template selection" "target-template alignment" "coevolution MSA" "contact prediction" modeling "model selection" "model refinement" other # save_ # save__ma_protocol_step.details _item_description.description " Details of the protocol step." # _item.name "_ma_protocol_step.details" _item.category_id ma_protocol_step _item.mandatory_code no # _item_type.code text # save_ # save__ma_protocol_step.step_name _item_description.description " A name for the protocol step." # _item.name "_ma_protocol_step.step_name" _item.category_id ma_protocol_step _item.mandatory_code no # _item_type.code line # save_ # save__ma_protocol_step.software_group_id _item_description.description ; Identifier to the set of software used when applying the protocol step. This data item is a pointer to the _ma_software_group.group_id in the MA_SOFTWARE_GROUP category. ; # _item.name "_ma_protocol_step.software_group_id" _item.category_id ma_protocol_step _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_protocol_step.software_group_id" _item_linked.parent_name "_ma_software_group.group_id" # save_ # save__ma_protocol_step.input_data_group_id _item_description.description ; Identifier to the input data group id. This data item is a pointer to _ma_data_group.group_id in the MA_DATA_GROUP category. ; # _item.name "_ma_protocol_step.input_data_group_id" _item.category_id ma_protocol_step _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_protocol_step.input_data_group_id" _item_linked.parent_name "_ma_data_group.group_id" # save_ # save__ma_protocol_step.output_data_group_id _item_description.description ; Identifier to the output data group_id. This data item is a pointer to _ma_data_group.group_id in the MA_DATA_GROUP category. ; # _item.name "_ma_protocol_step.output_data_group_id" _item.category_id ma_protocol_step _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_protocol_step.output_data_group_id" _item_linked.parent_name "_ma_data_group.group_id" # save_ # save_ma_software_group _category.description ; Data items in the MA_SOFTWARE_GROUP category describes the collection of software into groups so that they can be used efficiently in the MA_PROTOCOL_STEP category. ; _category.id ma_software_group _category.mandatory_code no # _category_key.name "_ma_software_group.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_software_group.ordinal_id _ma_software_group.group_id _ma_software_group.software_id _ma_software_group.parameter_group_id 1 1 3 1 2 1 4 2 3 2 1 3 4 2 2 4 5 2 3 1 6 3 3 5 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_software_group # save_ # save__ma_software_group.ordinal_id _item_description.description " A unique identifier for the category." # _item.name "_ma_software_group.ordinal_id" _item.category_id ma_software_group _item.mandatory_code yes # _item_type.code int # save_ # save__ma_software_group.group_id _item_description.description ; An identifier for the group entry. If data does not need to be grouped, then _ma_software_group.group_id is the same as _ma_software_group.software_id. ; # _item.name "_ma_software_group.group_id" _item.category_id ma_software_group _item.mandatory_code yes # _item_type.code int # save_ # save__ma_software_group.software_id _item_description.description ; The identifier for the software. This data item is a pointer to _software.pdbx_ordinal in the SOFTWARE category. ; # _item.name "_ma_software_group.software_id" _item.category_id ma_software_group _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_software_group.software_id" _item_linked.parent_name "_software.pdbx_ordinal" # save_ # save__ma_software_group.parameter_group_id _item_description.description ; An identifier for the set of parameters input to the software, as applied to the software group. This data item is a pointer to _ma_software_parameter.group_id in the MA_SOFTWARE_PARAMETER category. ; # _item.name "_ma_software_group.parameter_group_id" _item.category_id ma_software_group _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_software_group.parameter_group_id" _item_linked.parent_name "_ma_software_parameter.group_id" # save_ # save_ma_software_parameter _category.description ; Data items in the MA_SOFTWARE_PARAMETER category record the details of the software parameters used in the modeling protocol steps. ; _category.id ma_software_parameter _category.mandatory_code no # _category_key.name "_ma_software_parameter.parameter_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_software_parameter.parameter_id _ma_software_parameter.group_id _ma_software_parameter.data_type _ma_software_parameter.name _ma_software_parameter.value _ma_software_paramter.description 1 1 integer "maximum gap size" 12 . 2 1 float "gap opening penalty" 3.5 . 3 1 string "modified residue translation" "MSE-MET" . 4 1 boolean "iterative sequence search" true . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_software_parameter # save_ # save__ma_software_parameter.parameter_id _item_description.description " A unique identifier for the parameter." # _item.name "_ma_software_parameter.parameter_id" _item.category_id ma_software_parameter _item.mandatory_code yes # _item_type.code int # save_ # save__ma_software_parameter.group_id _item_description.description " An identifier to denote the set of parameters used by the software." # _item.name "_ma_software_parameter.group_id" _item.category_id ma_software_parameter _item.mandatory_code yes # _item_type.code int # save_ # save__ma_software_parameter.name _item_description.description " The name of the parameter as used in the software." # _item.name "_ma_software_parameter.name" _item.category_id ma_software_parameter _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case "Maximum gap size" "Gap opening penalty" # save_ # save__ma_software_parameter.description _item_description.description " Description of the parameter." # _item.name "_ma_software_parameter.description" _item.category_id ma_software_parameter _item.mandatory_code no # _item_type.code text # save_ # save__ma_software_parameter.value _item_description.description " The value of the parameter." # _item.name "_ma_software_parameter.value" _item.category_id ma_software_parameter _item.mandatory_code yes # _item_type.code line # save_ # save__ma_software_parameter.data_type _item_description.description " The data type of the parameter." # _item.name "_ma_software_parameter.data_type" _item.category_id ma_software_parameter _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail integer "parameter is an integer" float "parameter is a float" string "parameter is a string" boolean "parameter is boolean" other "parameter is of other type not enumerated" integer-csv "parameter is list of integers expressed as a set of comma separated values; e.g., 3,4,5,1,2" float-csv "parameter is list of floating point numbers expressed as a set of comma separated values; e.g., 3.1,4.6,5.8,1.4,2.7" # save_ # save__ma_software_parameter.data_type_other_details _item_description.description " Details of other data types of software parameters." # _item.name "_ma_software_parameter.data_type_other_details" _item.category_id ma_software_parameter _item.mandatory_code no # _item_type.code text # save_ # save_ma_poly_template_library_details _category.description ; Data items in the MA_POLY_TEMPLATE_LIBRARY_DETAILS category record details about the polymeric template libraries used in the modeling. ; _category.id ma_poly_template_library_details _category.mandatory_code no # _category_key.name "_ma_poly_template_library_details.library_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_poly_template_library_details.library_id _ma_poly_template_library_details.target_entity_id _ma_poly_template_library_details.data_id _ma_poly_template_library_details.software_group_id _ma_poly_template_library_details.customized_fragment_library_flag _ma_poly_template_library_details.description 1 . . . . . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_poly_template_library_details # save_ # save__ma_poly_template_library_details.library_id _item_description.description " A unique identifier for the template library." # _item.name "_ma_poly_template_library_details.library_id" _item.category_id ma_poly_template_library_details _item.mandatory_code yes # _item_type.code int # save_ # save__ma_poly_template_library_details.target_entity_id _item_description.description ; A unique identifier for the target entity for which the template library is used. This data item is a pointer to _ma_target_entity.entity_id in the MA_TARGET_ENTITY category. ; # _item.name "_ma_poly_template_library_details.target_entity_id" _item.category_id ma_poly_template_library_details _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_poly_template_library_details.target_entity_id" _item_linked.parent_name "_ma_target_entity.entity_id" # save_ # save__ma_poly_template_library_details.customized_fragment_library_flag _item_description.description ; A flag that indicates whether the template library is used as a customized fragment library in a fragment assembly modeling method. ; # _item.name "_ma_poly_template_library_details.customized_fragment_library_flag" _item.category_id ma_poly_template_library_details _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value yes no # save_ # save__ma_poly_template_library_details.data_id _item_description.description ; The data_id identifier for the template library. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_poly_template_library_details.data_id" _item.category_id ma_poly_template_library_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_poly_template_library_details.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save__ma_poly_template_library_details.software_group_id _item_description.description ; The identifier to the set of software used to build the template library. This data item is a pointer to the _ma_software_group.group_id in the MA_SOFTWARE_GROUP category. ; # _item.name "_ma_poly_template_library_details.software_group_id" _item.category_id ma_poly_template_library_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_poly_template_library_details.software_group_id" _item_linked.parent_name "_ma_software_group.group_id" # save_ # save__ma_poly_template_library_details.description _item_description.description " Description of the template library." # _item.name "_ma_poly_template_library_details.description" _item.category_id ma_poly_template_library_details _item.mandatory_code no # _item_type.code text # save_ # save_ma_poly_template_library_list _category.description ; Data items in the MA_POLY_TEMPLATE_LIBRARY_LIST category carries the list of templates used to build a template library. ; _category.id ma_poly_template_library_list _category.mandatory_code no # _category_key.name "_ma_poly_template_library_list.template_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_poly_template_library_list.template_id _ma_poly_template_library_list.db_name _ma_poly_template_library_list.db_accession_code _ma_poly_template_library_list.asym_id _ma_poly_template_library_list.residue_number_begin _ma_poly_template_library_list.residue_number_end 1 PDB 5KKO A . . 2 PDB 5CX2 A . . 3 PDB 5DHA A . . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_poly_template_library_list # save_ # save__ma_poly_template_library_list.template_id _item_description.description " A unique identifier for the template." # _item.name "_ma_poly_template_library_list.template_id" _item.category_id ma_poly_template_library_list _item.mandatory_code yes # _item_type.code int # save_ # save__ma_poly_template_library_list.db_name _item_description.description " The name of the reference database." # _item.name "_ma_poly_template_library_list.db_name" _item.category_id ma_poly_template_library_list _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value PDB "Protein Data Bank" PDB-Dev PDB-Dev MA "Model Archive" # save_ # save__ma_poly_template_library_list.db_accession_code _item_description.description " The accession code corresponding to the reference database entry." # _item.name "_ma_poly_template_library_list.db_accession_code" _item.category_id ma_poly_template_library_list _item.mandatory_code yes # _item_type.code line # save_ # save__ma_poly_template_library_list.asym_id _item_description.description " The asym id of the template used in the template library." # _item.name "_ma_poly_template_library_list.asym_id" _item.category_id ma_poly_template_library_list _item.mandatory_code yes # _item_type.code code # save_ # save__ma_poly_template_library_list.model_num _item_description.description " The model number of the template used in the template library." # _item.name "_ma_poly_template_library_list.model_num" _item.category_id ma_poly_template_library_list _item.mandatory_code no # _item_type.code code # save_ # save__ma_poly_template_library_list.residue_number_begin _item_description.description " The leading residue index for the template segment used in the template library." # _item.name "_ma_poly_template_library_list.residue_number_begin" _item.category_id ma_poly_template_library_list _item.mandatory_code no # _item_type.code int # save_ # save__ma_poly_template_library_list.residue_number_end _item_description.description " The trailing residue index for the template segment used in the template library." # _item.name "_ma_poly_template_library_list.residue_number_end" _item.category_id ma_poly_template_library_list _item.mandatory_code no # _item_type.code int # save_ # save__ma_poly_template_library_list.residue_name_begin _item_description.description ; The leading residue name (3-letter code) for the template segment used in the template library. ; # _item.name "_ma_poly_template_library_list.residue_name_begin" _item.category_id ma_poly_template_library_list _item.mandatory_code no # _item_type.code ucode # save_ # save__ma_poly_template_library_list.residue_name_end _item_description.description ; The trailing residue name (3-letter code) for the template segment used in the template library. ; # _item.name "_ma_poly_template_library_list.residue_name_end" _item.category_id ma_poly_template_library_list _item.mandatory_code no # _item_type.code ucode # save_ # save_ma_poly_template_library_components _category.description ; Data items in the MA_POLY_TEMPLATE_LIBRARY_COMPONENTS category record details about the components in a template library. ; _category.id ma_poly_template_library_components _category.mandatory_code no # _category_key.name "_ma_poly_template_library_components.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_poly_template_library_components.ordinal_id _ma_poly_template_library_components.template_id _ma_poly_template_library_components.library_id 1 1 1 2 2 1 3 3 1 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_poly_template_library_components # save_ # save__ma_poly_template_library_components.ordinal_id _item_description.description " A unique identifier for the category." # _item.name "_ma_poly_template_library_components.ordinal_id" _item.category_id ma_poly_template_library_components _item.mandatory_code yes # _item_type.code int # save_ # save__ma_poly_template_library_components.template_id _item_description.description ; An identifier for the template in the template library. This data item is a pointer to _ma_poly_template_library_list.template_id in the MA_POLY_TEMPLATE_LIBRARY_LIST category. ; # _item.name "_ma_poly_template_library_components.template_id" _item.category_id ma_poly_template_library_components _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_poly_template_library_components.template_id" _item_linked.parent_name "_ma_poly_template_library_list.template_id" # save_ # save__ma_poly_template_library_components.library_id _item_description.description ; The identifier for the template library. This data item is a pointer to _ma_poly_template_library_details.library_id in the MA_POLY_TEMPLATE_LIBRARY_DETAILS category. ; # _item.name "_ma_poly_template_library_components.library_id" _item.category_id ma_poly_template_library_components _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_poly_template_library_components.library_id" _item_linked.parent_name "_ma_poly_template_library_details.library_id" # save_ # save_ma_qa_metric _category.description ; Data items in the MA_QA_METRIC category record the details of the metrics use to assess model quality. ; _category.id ma_qa_metric _category.mandatory_code no # _category_key.name "_ma_qa_metric.id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_qa_metric.id _ma_qa_metric.name _ma_qa_metric.type _ma_qa_metric.mode _ma_qa_metric.software_group_id 1 qmean "normalized score" "global" . # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_qa_metric # save_ # save__ma_qa_metric.id _item_description.description " An identifier for the QA metric." # _item.name "_ma_qa_metric.id" _item.category_id ma_qa_metric _item.mandatory_code yes # _item_type.code int # save_ # save__ma_qa_metric.name _item_description.description " Name of the QA metric." # _item.name "_ma_qa_metric.name" _item.category_id ma_qa_metric _item.mandatory_code yes # _item_type.code line # save_ # save__ma_qa_metric.description _item_description.description " Description of the QA metric." # _item.name "_ma_qa_metric.description" _item.category_id ma_qa_metric _item.mandatory_code no # _item_type.code text # save_ # save__ma_qa_metric.type _item_description.description " The type of QA metric." # _item.name "_ma_qa_metric.type" _item.category_id ma_qa_metric _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail zscore "number of standard deviations from optimal/best" energy "the lower the energy, the better the quality" distance "the lower the distance, the better the quality" "normalized score" "normalized score ranging from 0 to 1" pLDDT "confidence score predicting accuracy according to the CA-only Local Distance Difference Test (lDDT-CA) in [0,100]" "pLDDT in [0,1]" "confidence score predicting accuracy according to the CA-only Local Distance Difference Test (lDDT-CA) in [0,1]" "pLDDT all-atom" "confidence score predicting accuracy according to the all-atom Local Distance Difference Test (lDDT) in [0,100]" "pLDDT all-atom in [0,1]" "confidence score predicting accuracy according to the all-atom Local Distance Difference Test (lDDT) in [0,1]" PAE "predicted aligned error (in Angstroms)" pTM "confidence score predicting accuracy according to the template modeling score in [0,1]" ipTM "confidence score of protein-protein interface based on the template modeling score in [0,1]" "contact probability" "the contact probability of a pairwise interaction" other "other type of QA metric" # save_ # save__ma_qa_metric.type_other_details _item_description.description " Details for other type of QA metric." # _item.name "_ma_qa_metric.type_other_details" _item.category_id ma_qa_metric _item.mandatory_code no # _item_type.code text # save_ # save__ma_qa_metric.mode _item_description.description " The mode of calculation of the QA metric." # _item.name "_ma_qa_metric.mode" _item.category_id ma_qa_metric _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail local "QA metric is calculated per-residue" global "QA metric is calculated per-model" local-pairwise "QA metric is calculated per-residue-pair" # save_ # save__ma_qa_metric.software_group_id _item_description.description ; Identifier to the set of software used to calculate the QA metric. This data item is a pointer to the _ma_software_group.group_id in the MA_SOFTWARE_GROUP category. ; # _item.name "_ma_qa_metric.software_group_id" _item.category_id ma_qa_metric _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_qa_metric.software_group_id" _item_linked.parent_name "_ma_software_group.group_id" # save_ # save_ma_qa_metric_global _category.description ; Data items in the MA_QA_METRIC_GLOBAL category captures the details of the global QA metrics, calculated at the model-level. ; _category.id ma_qa_metric_global _category.mandatory_code no # _category_key.name "_ma_qa_metric_global.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_qa_metric_global.ordinal_id _ma_qa_metric_global.model_id _ma_qa_metric_global.metric_id _ma_qa_metric_global.metric_value 1 1 1 -0.32 2 1 2 -4.69 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_qa_metric_global # save_ # save__ma_qa_metric_global.ordinal_id _item_description.description " A unique identifier for the category." # _item.name "_ma_qa_metric_global.ordinal_id" _item.category_id ma_qa_metric_global _item.mandatory_code yes # _item_type.code int # save_ # save__ma_qa_metric_global.model_id _item_description.description ; The identifier for the structural model, for which global QA metric is provided. This data item is a pointer to _ma_model_list.model_id in the MA_MODEL_LIST category. ; # _item.name "_ma_qa_metric_global.model_id" _item.category_id ma_qa_metric_global _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_global.model_id" _item_linked.parent_name "_ma_model_list.model_id" # save_ # save__ma_qa_metric_global.metric_id _item_description.description ; The identifier for the QA metric. This data item is a pointer to _ma_qa_metric.id in the MA_QA_METRIC category. ; # _item.name "_ma_qa_metric_global.metric_id" _item.category_id ma_qa_metric_global _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_global.metric_id" _item_linked.parent_name "_ma_qa_metric.id" # save_ # save__ma_qa_metric_global.metric_value _item_description.description " The value of the global QA metric." # _item.name "_ma_qa_metric_global.metric_value" _item.category_id ma_qa_metric_global _item.mandatory_code yes # _item_type.code float # save_ # save_ma_qa_metric_local _category.description ; Data items in the MA_QA_METRIC_LOCAL category captures the details of the local QA metrics, calculated at the residue-level. ; _category.id ma_qa_metric_local _category.mandatory_code no # _category_key.name "_ma_qa_metric_local.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_qa_metric_local.ordinal_id _ma_qa_metric_local.model_id _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value 1 1 A 20 LEU 1 -0.85 2 1 A 21 ARG 2 -2.71 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_qa_metric_local # save_ # save__ma_qa_metric_local.ordinal_id _item_description.description " A unique identifier for the category." # _item.name "_ma_qa_metric_local.ordinal_id" _item.category_id ma_qa_metric_local _item.mandatory_code yes # _item_type.code int # save_ # save__ma_qa_metric_local.model_id _item_description.description ; The identifier for the structural model, for which local QA metric is provided. This data item is a pointer to _ma_model_list.model_id in the MA_MODEL_LIST category. ; # _item.name "_ma_qa_metric_local.model_id" _item.category_id ma_qa_metric_local _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_local.model_id" _item_linked.parent_name "_ma_model_list.model_id" # save_ # save__ma_qa_metric_local.label_asym_id _item_description.description ; The identifier for the asym id of the residue in the structural model, for which local QA metric is provided. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local.label_asym_id" _item.category_id ma_qa_metric_local _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_qa_metric_local.label_asym_id" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ma_qa_metric_local.label_seq_id _item_description.description ; The identifier for the sequence index of the residue in the structural model, for which local QA metric is provided. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local.label_seq_id" _item.category_id ma_qa_metric_local _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_local.label_seq_id" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ma_qa_metric_local.label_comp_id _item_description.description ; The component identifier for the residue in the structural model, for which local QA metric is provided. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local.label_comp_id" _item.category_id ma_qa_metric_local _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_qa_metric_local.label_comp_id" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ma_qa_metric_local.metric_id _item_description.description ; The identifier for the QA metric. This data item is a pointer to _ma_qa_metric.id in the MA_QA_METRIC category. ; # _item.name "_ma_qa_metric_local.metric_id" _item.category_id ma_qa_metric_local _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_local.metric_id" _item_linked.parent_name "_ma_qa_metric.id" # save_ # save__ma_qa_metric_local.metric_value _item_description.description " The value of the local QA metric." # _item.name "_ma_qa_metric_local.metric_value" _item.category_id ma_qa_metric_local _item.mandatory_code yes # _item_type.code float # save_ # save_ma_qa_metric_local_pairwise _category.description ; Data items in the MA_QA_METRIC_LOCAL_PAIRWISE category captures the details of the local QA metrics, calculated at the pairwise residue level. ; _category.id ma_qa_metric_local_pairwise _category.mandatory_code no # _category_key.name "_ma_qa_metric_local_pairwise.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_qa_metric_local_pairwise.ordinal_id _ma_qa_metric_local_pairwise.model_id _ma_qa_metric_local_pairwise.label_asym_id_1 _ma_qa_metric_local_pairwise.label_seq_id_1 _ma_qa_metric_local_pairwise.label_comp_id_1 _ma_qa_metric_local_pairwise.label_asym_id_2 _ma_qa_metric_local_pairwise.label_seq_id_2 _ma_qa_metric_local_pairwise.label_comp_id_2 _ma_qa_metric_local_pairwise.metric_id _ma_qa_metric_local_pairwise.metric_value 1 1 A 20 LEU B 82 ILE 1 30.84 2 1 A 20 LEU B 82 ILE 2 0.40 # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_qa_metric_local_pairwise # save_ # save__ma_qa_metric_local_pairwise.ordinal_id _item_description.description " A unique identifier for the category." # _item.name "_ma_qa_metric_local_pairwise.ordinal_id" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code int # save_ # save__ma_qa_metric_local_pairwise.model_id _item_description.description ; The identifier for the structural model, for which local QA metric is provided. This data item is a pointer to _ma_model_list.model_id in the MA_MODEL_LIST category. ; # _item.name "_ma_qa_metric_local_pairwise.model_id" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_local_pairwise.model_id" _item_linked.parent_name "_ma_model_list.model_id" # save_ # save__ma_qa_metric_local_pairwise.label_asym_id_1 _item_description.description ; The identifier for the asym id of the first residue in the pair, for which local QA metric is provided. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local_pairwise.label_asym_id_1" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_qa_metric_local_pairwise.label_asym_id_1" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ma_qa_metric_local_pairwise.label_seq_id_1 _item_description.description ; The identifier for the sequence index of the first residue in the pair, for which local QA metric is provided. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local_pairwise.label_seq_id_1" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_local_pairwise.label_seq_id_1" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ma_qa_metric_local_pairwise.label_comp_id_1 _item_description.description ; The component identifier for the first residue in the pair, for which local QA metric is provided. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local_pairwise.label_comp_id_1" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_qa_metric_local_pairwise.label_comp_id_1" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ma_qa_metric_local_pairwise.label_asym_id_2 _item_description.description ; The identifier for the asym id of the second residue in the pair, for which local QA metric is provided. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local_pairwise.label_asym_id_2" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_qa_metric_local_pairwise.label_asym_id_2" _item_linked.parent_name "_atom_site.label_asym_id" # save_ # save__ma_qa_metric_local_pairwise.label_seq_id_2 _item_description.description ; The identifier for the sequence index of the second residue in the pair, for which local QA metric is provided. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local_pairwise.label_seq_id_2" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_local_pairwise.label_seq_id_2" _item_linked.parent_name "_atom_site.label_seq_id" # save_ # save__ma_qa_metric_local_pairwise.label_comp_id_2 _item_description.description ; The component identifier for the second residue in the pair, for which local QA metric is provided. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ; # _item.name "_ma_qa_metric_local_pairwise.label_comp_id_2" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_qa_metric_local_pairwise.label_comp_id_2" _item_linked.parent_name "_atom_site.label_comp_id" # save_ # save__ma_qa_metric_local_pairwise.metric_id _item_description.description ; The identifier for the QA metric. This data item is a pointer to _ma_qa_metric.id in the MA_QA_METRIC category. ; # _item.name "_ma_qa_metric_local_pairwise.metric_id" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_qa_metric_local_pairwise.metric_id" _item_linked.parent_name "_ma_qa_metric.id" # save_ # save__ma_qa_metric_local_pairwise.metric_value _item_description.description " The value of the local QA metric." # _item.name "_ma_qa_metric_local_pairwise.metric_value" _item.category_id ma_qa_metric_local_pairwise _item.mandatory_code yes # _item_type.code float # save_ # save__pdbx_entity_nonpoly.ma_model_mode _item_description.description ; The data item provides information on whether the non-polymeric entity was explicitly modeled or implicitly derived from the template. ; # _item.name "_pdbx_entity_nonpoly.ma_model_mode" _item.category_id pdbx_entity_nonpoly _item.mandatory_code yes # _item_type.code code # loop_ _item_enumeration.value explicit implicit # save_ # save_ma_entry_associated_files _category.description ; Data items in the MA_ENTRY_ASSOCIATED_FILES category record the details of additional files associated with the entry. These may be multiple sequence alignment files, restraint data files, files containing quality assessment scores, or validation reports. The files may be listed separately or as an archive file (zip/gzip). ; _category.id ma_entry_associated_files _category.mandatory_code no # _category_key.name "_ma_entry_associated_files.id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_entry_associated_files.id _ma_entry_associated_files.entry_id _ma_entry_associated_files.file_url _ma_entry_associated_files.file_type _ma_entry_associated_files.file_format _ma_entry_associated_files.file_content _ma_entry_associated_files.details 1 ma-jisol https://www.modelarchive.org/ma-jisol.zip archive zip 'archive with multiple files' ? 2 ma-jisol https://www.modelarchive.org/ma-jisol.a3m file a3m 'multiple sequence alignment' ? # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_entry_associated_files # save_ # save__ma_entry_associated_files.id _item_description.description " An identifier for the associated file." # _item.name "_ma_entry_associated_files.id" _item.category_id ma_entry_associated_files _item.mandatory_code yes # _item_type.code int # save_ # save__ma_entry_associated_files.entry_id _item_description.description ; An identifier for the entry. This data item is a pointer to _entry.id in the ENTRY category. ; # _item.name "_ma_entry_associated_files.entry_id" _item.category_id ma_entry_associated_files _item.mandatory_code yes # _item_type.code code # _item_linked.child_name "_ma_entry_associated_files.entry_id" _item_linked.parent_name "_entry.id" # save_ # save__ma_entry_associated_files.file_type _item_description.description " Type of file." # _item.name "_ma_entry_associated_files.file_type" _item.category_id ma_entry_associated_files _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value archive file other # save_ # save__ma_entry_associated_files.file_url _item_description.description " URL for the file." # _item.name "_ma_entry_associated_files.file_url" _item.category_id ma_entry_associated_files _item.mandatory_code yes # _item_type.code line # save_ # save__ma_entry_associated_files.file_format _item_description.description " The format of the file." # _item.name "_ma_entry_associated_files.file_format" _item.category_id ma_entry_associated_files _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value zip gzip txt cif fasta clustalw pir/nbrf a2m a3m csv tsv pdf json other # save_ # save__ma_entry_associated_files.details _item_description.description " Additional details about the file." # _item.name "_ma_entry_associated_files.details" _item.category_id ma_entry_associated_files _item.mandatory_code no # _item_type.code text # save_ # save__ma_entry_associated_files.file_content _item_description.description " Content of the file." # _item.name "_ma_entry_associated_files.file_content" _item.category_id ma_entry_associated_files _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "archive with multiple files" "multiple sequence alignments" "input restraints" "local pairwise QA scores" "validation report" other # save_ # save__ma_entry_associated_files.data_id _item_description.description ; The data_id identifier corresponding to the entry associated file, if available. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_entry_associated_files.data_id" _item.category_id ma_entry_associated_files _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_entry_associated_files.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save_ma_associated_archive_file_details _category.description ; Data items in the MA_ASSOCIATED_ARCHIVE_FILE_DETAILS category record the details of files within an associated archive file (zip/gzip). These may be multiple sequence alignment files, restraint data files, files containing quality assessment scores, or validation reports. ; _category.id ma_associated_archive_file_details _category.mandatory_code no # _category_key.name "_ma_associated_archive_file_details.id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_associated_archive_file_details.id _ma_associated_archive_file_details.archive_file_id _ma_associated_archive_file_details.file_path _ma_associated_archive_file_details.file_format _ma_associated_archive_file_details.file_content _ma_associated_archive_file_details.description 1 1 ma-jisol-qa.cif cif 'local pairwise QA scores' ? 2 1 ma-jisol.a3m a3m 'multiple sequence alignments' ? # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_associated_archive_file_details # save_ # save__ma_associated_archive_file_details.id _item_description.description " A unique identifier for the category." # _item.name "_ma_associated_archive_file_details.id" _item.category_id ma_associated_archive_file_details _item.mandatory_code yes # _item_type.code int # save_ # save__ma_associated_archive_file_details.archive_file_id _item_description.description ; An identifier for the archive file. This data item is a pointer to _ma_entry_associated_files.id in the MA_ENTRY_ASSOCIATED_FILES category. ; # _item.name "_ma_associated_archive_file_details.archive_file_id" _item.category_id ma_associated_archive_file_details _item.mandatory_code yes # _item_type.code int # _item_linked.child_name "_ma_associated_archive_file_details.archive_file_id" _item_linked.parent_name "_ma_entry_associated_files.id" # save_ # save__ma_associated_archive_file_details.file_path _item_description.description " Path to the file." # _item.name "_ma_associated_archive_file_details.file_path" _item.category_id ma_associated_archive_file_details _item.mandatory_code yes # _item_type.code line # loop_ _item_examples.case ma-jisol-qa.cif ma-jisol.a3m # save_ # save__ma_associated_archive_file_details.file_format _item_description.description " The format of the file." # _item.name "_ma_associated_archive_file_details.file_format" _item.category_id ma_associated_archive_file_details _item.mandatory_code no # _item_type.code code # loop_ _item_enumeration.value _item_enumeration.detail txt Text cif CIF fasta Fasta clustalw Clustalw pir/nbrf PIR/NBRF a2m A2M a3m A3M csv CSV tsv TSV pdf PDF bcif "Binary cif" json JSON pkl "Python pickle" pt PyTorch npy "NumPy array" npz "NumPy arrays" other "Other format" # save_ # save__ma_associated_archive_file_details.file_content _item_description.description " Content of the file." # _item.name "_ma_associated_archive_file_details.file_content" _item.category_id ma_associated_archive_file_details _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value "multiple sequence alignments" "input restraints" "local pairwise QA scores" "validation report" other # save_ # save__ma_associated_archive_file_details.description _item_description.description " Textual description about the file." # _item.name "_ma_associated_archive_file_details.description" _item.category_id ma_associated_archive_file_details _item.mandatory_code no # _item_type.code text # save_ # save__ma_associated_archive_file_details.data_id _item_description.description ; The data_id identifier corresponding to the associated archive file, if availble. This data item is a pointer to _ma_data.id in the MA_DATA category. ; # _item.name "_ma_associated_archive_file_details.data_id" _item.category_id ma_associated_archive_file_details _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_associated_archive_file_details.data_id" _item_linked.parent_name "_ma_data.id" # save_ # save_ma_chem_comp_descriptor _category.description ; Data items in the MA_CHEM_COMP_DESCRIPTOR category record the details of the chemical components that are defined locally within the mmCIF file instance. ; _category.id ma_chem_comp_descriptor _category.mandatory_code no # _category_key.name "_ma_chem_comp_descriptor.ordinal_id" # loop_ _category_group.id inclusive_group ma_group # _category_examples.detail ; Example 1 - ; _category_examples.case ; loop_ _ma_chem_comp_descriptor.ordinal_id _ma_chem_comp_descriptor.chem_comp_id _ma_chem_comp_descriptor.chem_comp_name _ma_chem_comp_descriptor.type _ma_chem_comp_descriptor.value _ma_chem_comp_descriptor.software _ma_chem_comp_descriptor.details 1 MA_UNL Delamanid 'InChI Key' XDAOLTSRNUSPPH-XMMPIXPASA-N ? ? # ... abbreviated ... ; # _pdbx_category_context.type CONTRIBUTED _pdbx_category_context.category_id ma_chem_comp_descriptor # save_ # save__ma_chem_comp_descriptor.ordinal_id _item_description.description " A unique identifier for the category." # _item.name "_ma_chem_comp_descriptor.ordinal_id" _item.category_id ma_chem_comp_descriptor _item.mandatory_code yes # _item_type.code int # save_ # save__ma_chem_comp_descriptor.chem_comp_id _item_description.description ; An identifier for the chemical component. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ; # _item.name "_ma_chem_comp_descriptor.chem_comp_id" _item.category_id ma_chem_comp_descriptor _item.mandatory_code yes # _item_type.code ucode # _item_linked.child_name "_ma_chem_comp_descriptor.chem_comp_id" _item_linked.parent_name "_chem_comp.id" # save_ # save__ma_chem_comp_descriptor.chem_comp_name _item_description.description " The name of the chemical component." # _item.name "_ma_chem_comp_descriptor.chem_comp_name" _item.category_id ma_chem_comp_descriptor _item.mandatory_code no # _item_type.code line # save_ # save__ma_chem_comp_descriptor.type _item_description.description " The type of descriptor for the chemical component." # _item.name "_ma_chem_comp_descriptor.type" _item.category_id ma_chem_comp_descriptor _item.mandatory_code yes # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail InChI "International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard" "InChI Key" "International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard" "Canonical SMILES" "Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of isotopic and stereochemical information" "Isomeric SMILES" "Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure containing isotopic and stereochemical information. SMILES written with isotopic and chiral specifications are collectively known as isomeric SMILES" "IUPAC Name" "Chemical name computed from chemical structure that uses International Union of Pure and Applied Chemistry (IUPAC) nomenclature standards" "PubChem CID" "PubChem Compound ID" # save_ # save__ma_chem_comp_descriptor.value _item_description.description " The value of the descriptor identified in _ma_chem_comp_descriptor.type." # _item.name "_ma_chem_comp_descriptor.value" _item.category_id ma_chem_comp_descriptor _item.mandatory_code yes # _item_type.code line # _item_examples.case XDAOLTSRNUSPPH-XMMPIXPASA-N # save_ # save__ma_chem_comp_descriptor.software_id _item_description.description ; Identifier for the software used to generate the chemical descriptor defined in _ma_chem_comp_descriptor.type and _ma_chem_comp_descriptor.value. This data item is a pointer to _software.pdbx_ordinal in the SOFTWARE category. ; # _item.name "_ma_chem_comp_descriptor.software_id" _item.category_id ma_chem_comp_descriptor _item.mandatory_code no # _item_type.code int # _item_linked.child_name "_ma_chem_comp_descriptor.software_id" _item_linked.parent_name "_software.pdbx_ordinal" # save_ # save__ma_chem_comp_descriptor.details _item_description.description " Additional details about the chemical component descriptor." # _item.name "_ma_chem_comp_descriptor.details" _item.category_id ma_chem_comp_descriptor _item.mandatory_code no # _item_type.code text # save_ # save__chem_comp.ma_provenance _item_description.description " The provenance information for the chemical component definition." # _item.name "_chem_comp.ma_provenance" _item.category_id chem_comp _item.mandatory_code no # _item_type.code line # loop_ _item_enumeration.value _item_enumeration.detail "CCD Core" "The chemical component is defined in the core CCD maintained by the wwPDB" "CCD MA" "The chemical component is defined in the ModelArchive extension of the CCD" "CCD local" "The chemical component is defined locally within the mmCIF file instance" # save_ #