Dictionary Index mmcif_pdbx.dic

General

Dictionary title
PDB Exchange Dictionary (PDBx/mmCIF) V4.0 supporting the data files in the current PDB archive
Dictionary description
The current version of PDB Exchange Data dictionary developed by the wwPDB partners for data exchange
Original developers
wwPDB
Dictionary maintainers
wwPDB
Dictionary name
mmcif_pdbx.dic
Dictionary version
4.046
Last update
2014-07-10

Dictionary Revision History

Version Revision Date Revision Description
4.046 2014-07-10
Changes (jdw):
+ update enumerations for item _pdbx_molecule_features.class
4.045 2014-06-15
Changes (jdw):
+ Add item _pdbx_struct_conn_angle.ptnr3_symmetry
4.044 2014-05-07
Changes (jdw):
+ update enumerations in category pdbx_SG_project
4.043 2014-05-02
Changes (jdw):
+ Add items _reflns.pdbx_CC_half, _reflns.pdbx_R_split, _reflns_shell.pdbx_CC_half, _reflns_shell.pdbx_R_split
+ Items _entity_src_gen.pdbx_src_id, _entity_src_nat.pdbx_src_id _pdbx_entity_src_syn.pdbx_src_id added to
category key and set to mandatory code implicit with default value of 1.
4.042 2014-04-03
Changes (ep/jdw):
+ extended enumerations for item - _pdbx_contact_author.id
4.041 2014-03-28
Changes (ep/jdw):
+ Editorial corrections in decriptions for items _refine.pdbx_solvent_vdw_probe_radii, _refine.pdbx_solvent_ion_probe_radii,
_refine.pdbx_solvent_shrinkage_radii, and _refine.pdbx_overall_ESU_R_Free
4.040 2014-02-10
Changes (jdw):
+ Added definitions _atom_type.pdbx_scat_Cromer_Mann_a5,_atom_type.pdbx_scat_Cromer_Mann_b5,_refine.pdbx_average_fsc_overall,
_refine.pdbx_average_fsc_work,_refine.pdbx_average_fsc_free,_refine_ls_shell.pdbx_fsc_work,_refine_ls_shell.pdbx_fsc_free,
_refine_hist.pdbx_number_residues_total,_refine_hist.pdbx_B_iso_mean_ligand,_refine_hist.pdbx_B_iso_mean_solvent,
_atom_site_anisotrop.pdbx_PDB_model_num
4.039 2014-01-17
Changes (jdw):
+ Update item descriptions and examples for _pdbx_depui_entity_features.type,_entity_poly.pdbx_target_identifier,_reflns.pdbx_Rsym_value,
_refine.pdbx_solvent_vdw_probe_radii,_refine.pdbx_solvent_ion_probe_radii,_citation.pdbx_database_id_DOI,_entity.pdbx_description,
and _exptl_crystal_grow.pdbx_details and category pdbx_related_exp_data_set.
4.038 2014-01-09
Changes (jdw):
+ Update enumerations for item _pdbx_database_status.status_code
+ add category pdbx_related_exp_data_set
4.037 2013-11-22
Changes (jdw):
+ Update context values to WWPDB_LOCAL for categories database_PDB_remark and pdbx_contact_author
+ Update category group memberships
4.036 2013-10-17
Changes (jdw):
+ change mandatory code for _pdbx_nmr_sample_details.label,_pdbx_nmr_sample_details.type,_pdbx_nmr_exptl_sample_conditions.label,
_pdbx_nmr_exptl.spectrometer_id,_pdbx_nmr_exptl.sample_state to no.
+ Update enumeration for _database_2.database_id
+ Update enumeration for __pdbx_family_prd_audit.action_type
+ Update category group assignments for NMR data categories and change context values to WWPDB_LOCAL
+ Update category group assignments for chemical reference dictionaries: ccd_group and bird_group and bird_family_group.
+ Added category and items _pdbx_family_group_index.id and _pdbx_family_group_index.family_prd_id
+ Update category and item item context values in categories audit_contact_author, pdbx_database_proc, pdbx_entity_name,
struct_biol_gen, atom_site and pdbx_database_status.
+ add internal items _pdbx_database_status.date_begin_processing, _pdbx_database_status.date_end_processing,
_pdbx_database_status.date_begin_deposition, _pdbx_database_status.date_begin_release_preparation,
_pdbx_database_status.date_author_release_request
4.035 2013-08-27
Changes (jdw):
+ Added categories -
pdbx_struct_special_symmetry
pdbx_reference_publication_list
pdbx_nmr_assigned_chem_shift_list
pdbx_nmr_chem_shift_experiment
pdbx_nmr_chem_shift_ref
pdbx_nmr_chem_shift_reference
pdbx_nmr_chem_shift_software
pdbx_nmr_constraint_file
pdbx_nmr_software_task
pdbx_nmr_spectral_dim
pdbx_nmr_spectral_peak_list
pdbx_nmr_spectral_peak_software
pdbx_nmr_systematic_chem_shift_offset
pdbx_nmr_upload
pdbx_audit_support
pdbx_chem_comp_subcomponent_struct_conn
pdbx_chem_comp_subcomponent_entity_list
+ Added items:
_pdbx_struct_special_symmetry.id
_pdbx_struct_special_symmetry.PDB_model_num
_pdbx_struct_special_symmetry.auth_asym_id
_pdbx_struct_special_symmetry.auth_comp_id
_pdbx_struct_special_symmetry.auth_seq_id
_pdbx_struct_special_symmetry.PDB_ins_code
_pdbx_struct_special_symmetry.label_alt_id
_pdbx_struct_special_symmetry.label_asym_id
_pdbx_struct_special_symmetry.label_comp_id
_pdbx_struct_special_symmetry.label_seq_id
_pdbx_reference_publication_list.publication_abbrev
_pdbx_reference_publication_list.ASTM_code_type
_pdbx_reference_publication_list.ASTM_code_value
_pdbx_reference_publication_list.ISSN_code_type
_pdbx_reference_publication_list.ISSN_code_value
_pdbx_reference_publication_list.country
_pdbx_reference_publication_list.start_year
_pdbx_reference_publication_list.end_year
_pdbx_nmr_assigned_chem_shift_list.chem_shift_13C_err
_pdbx_nmr_assigned_chem_shift_list.chem_shift_15N_err
_pdbx_nmr_assigned_chem_shift_list.chem_shift_19F_err
_pdbx_nmr_assigned_chem_shift_list.chem_shift_1H_err
_pdbx_nmr_assigned_chem_shift_list.chem_shift_2H_err
_pdbx_nmr_assigned_chem_shift_list.chem_shift_31P_err
_pdbx_nmr_assigned_chem_shift_list.chem_shift_reference_id
_pdbx_nmr_assigned_chem_shift_list.conditions_id
_pdbx_nmr_assigned_chem_shift_list.data_file_name
_pdbx_nmr_assigned_chem_shift_list.details
_pdbx_nmr_assigned_chem_shift_list.entry_id
_pdbx_nmr_assigned_chem_shift_list.error_derivation_method
_pdbx_nmr_assigned_chem_shift_list.id
_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id
_pdbx_nmr_chem_shift_experiment.entry_id
_pdbx_nmr_chem_shift_experiment.experiment_id
_pdbx_nmr_chem_shift_experiment.experiment_name
_pdbx_nmr_chem_shift_experiment.sample_state
_pdbx_nmr_chem_shift_experiment.solution_id
_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
_pdbx_nmr_chem_shift_reference.carbon_shifts_flag
_pdbx_nmr_chem_shift_reference.details
_pdbx_nmr_chem_shift_reference.entry_id
_pdbx_nmr_chem_shift_reference.id
_pdbx_nmr_chem_shift_reference.label
_pdbx_nmr_chem_shift_reference.nitrogen_shifts_flag
_pdbx_nmr_chem_shift_reference.other_shifts_flag
_pdbx_nmr_chem_shift_reference.phosphorus_shifts_flag
_pdbx_nmr_chem_shift_reference.proton_shifts_flag
_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id
_pdbx_nmr_chem_shift_software.entry_id
_pdbx_nmr_chem_shift_software.software_id
_pdbx_nmr_constraint_file.constraint_filename
_pdbx_nmr_constraint_file.constraint_number
_pdbx_nmr_constraint_file.constraint_subtype
_pdbx_nmr_constraint_file.constraint_type
_pdbx_nmr_constraint_file.entry_id
_pdbx_nmr_constraint_file.id
_pdbx_nmr_constraint_file.software_name
_pdbx_nmr_constraint_file.software_ordinal
_pdbx_nmr_exptl_sample_conditions.details
_pdbx_nmr_exptl_sample_conditions.ionic_strength_err
_pdbx_nmr_exptl_sample_conditions.ionic_strength_units
_pdbx_nmr_exptl_sample_conditions.label
_pdbx_nmr_exptl_sample_conditions.pH_err
_pdbx_nmr_exptl_sample_conditions.pH_units
_pdbx_nmr_exptl_sample_conditions.pressure_err
_pdbx_nmr_exptl_sample_conditions.temperature_err
_pdbx_nmr_exptl_sample_conditions.temperature_units
_pdbx_nmr_exptl.spectrometer_id
_pdbx_nmr_exptl.sample_state
_pdbx_nmr_sample_details.label
_pdbx_nmr_sample_details.type
_pdbx_nmr_sample_details.details
_pdbx_nmr_software_task.entry_id
_pdbx_nmr_software_task.software_ordinal
_pdbx_nmr_software_task.task
_pdbx_nmr_spectral_dim.id
_pdbx_nmr_spectral_dim.atom_type
_pdbx_nmr_spectral_dim.atom_isotope_number
_pdbx_nmr_spectral_dim.spectral_region
_pdbx_nmr_spectral_dim.magnetization_linkage_id
_pdbx_nmr_spectral_dim.sweep_width
_pdbx_nmr_spectral_dim.encoding_code
_pdbx_nmr_spectral_dim.encoded_source_dimension_id
_pdbx_nmr_spectral_dim.entry_id
_pdbx_nmr_spectral_dim.spectral_peak_list_id
_pdbx_nmr_spectral_peak_list.entry_id
_pdbx_nmr_spectral_peak_list.id
_pdbx_nmr_spectral_peak_list.data_file_name
_pdbx_nmr_spectral_peak_list.solution_id
_pdbx_nmr_spectral_peak_list.conditions_id
_pdbx_nmr_spectral_peak_list.experiment_id
_pdbx_nmr_spectral_peak_list.number_of_spectral_dimensions
_pdbx_nmr_spectral_peak_list.details
_pdbx_nmr_spectral_peak_list.text_data_format
_pdbx_nmr_spectral_peak_software.software_id
_pdbx_nmr_spectral_peak_software.entry_id
_pdbx_nmr_spectral_peak_software.spectral_peak_list_id
_pdbx_nmr_spectrometer.details
_pdbx_nmr_systematic_chem_shift_offset.type
_pdbx_nmr_systematic_chem_shift_offset.atom_type
_pdbx_nmr_systematic_chem_shift_offset.atom_isotope_number
_pdbx_nmr_systematic_chem_shift_offset.val
_pdbx_nmr_systematic_chem_shift_offset.val_err
_pdbx_nmr_systematic_chem_shift_offset.entry_id
_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id
_pdbx_nmr_upload.data_file_id
_pdbx_nmr_upload.data_file_name
_pdbx_nmr_upload.data_file_category
_pdbx_nmr_upload.data_file_syntax
_pdbx_nmr_upload.entry_id
_pdbx_nmr_assigned_chem_shift_list.label
_pdbx_nmr_assigned_chem_shift_list.conditions_label
_pdbx_nmr_spectral_peak_list.label
_pdbx_nmr_spectral_peak_list.conditions_label
_struct_site.pdbx_auth_asym_id
_struct_site.pdbx_auth_comp_id
_struct_site.pdbx_auth_seq_id
_struct_site.pdbx_auth_ins_code
_pdbx_audit_support.funding_organization
_pdbx_audit_support.country
_pdbx_audit_support.grant_number
_pdbx_audit_support.ordinal
_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.entity_id_2
_pdbx_chem_comp_subcomponent_struct_conn.atom_id_1
_pdbx_chem_comp_subcomponent_struct_conn.atom_id_2
_pdbx_chem_comp_subcomponent_struct_conn.comp_id_1
_pdbx_chem_comp_subcomponent_struct_conn.comp_id_2
_pdbx_chem_comp_subcomponent_struct_conn.seq_id_1
_pdbx_chem_comp_subcomponent_struct_conn.seq_id_2
_pdbx_chem_comp_subcomponent_entity_list.id
_pdbx_chem_comp_subcomponent_entity_list.parent_comp_id
_pdbx_chem_comp_subcomponent_entity_list.type
_pdbx_chem_comp_subcomponent_entity_list.class
_chem_comp_atom.pdbx_component_entity_id
_chem_comp.pdbx_number_subcomponents
_entity_src_gen.pdbx_src_id
_entity_src_gen.pdbx_alt_source_flag
_entity_src_gen.pdbx_seq_type
_entity_src_gen.pdbx_beg_seq_num
_entity_src_gen.pdbx_end_seq_num
_entity_src_nat.pdbx_src_id
_entity_src_nat.pdbx_alt_source_flag
_entity_src_nat.pdbx_beg_seq_num
_entity_src_nat.pdbx_end_seq_num
_pdbx_entity_src_syn.pdbx_src_id
_pdbx_entity_src_syn.pdbx_alt_source_flag
_pdbx_entity_src_syn.pdbx_beg_seq_num
_pdbx_entity_src_syn.pdbx_end_seq_num
_entity_poly.pdbx_seq_one_letter_code_sample
4.034 2013-08-08
Changes (jdw):
+ updated enumeration for item _pdbx_database_related.content_type
4.033 2013-07-01
Changes (jdw):
+ updated enumeration for item _entity_poly.type
4.032 2013-06-14
Changes (jdw):
+ updated enumeration for item _pdbx_database_related.content_type
4.031 2013-04-30
Changes (jdw):
+ Add category pdbx_validate_polymer_linkage
+ Adjust mandatory codes for items in category pdbx_contact_author.
4.030 2013-03-22
Changes (jdw):
+ add optional items _pdbx_validate_main_chain_plane.label_alt_id, _pdbx_validate_planes.lable_alt_id, _pdbx_validate_torsion.label_alt_id
+ update enumerations for _pdbx_reference_molecule.class and _pdbx_molecule_features.class
4.029 2013-03-01
Changes (jdw):
+ add optional item _struct_ref.pdbx_align_end.
4.028 2013-02-13
Changes (jdw):
+ Update description for item _database_PDB_rev.mod_type
+ Update enumeration content for _pdbx_reference_molecule_family.release_status _pdbx_reference_molecule.release_status
4.027 2012-12-13
Changes (cl,eu,jdw):
+ Update the following EM enumerations -
_em_experiment.reconstruction_method: Add "SUBTOMOGRAM AVERAGING"
_em_assembly.aggregation_state: Add "HELICAL CRYSTAL"
_em_imaging.specimen_holder_model: Add "JEOL 3200FSC CRYOHOLDER"
_em_image_scans.scanner_model: Add "PATCHWORK DENSITOMETER"
4.026 2012-11-30
Changes (jdw):
+ Update enumerations for _pdbx_reference_molecule.class/type, _pdbx_reference_entity_list.type
4.025 2012-11-13
Changes (jdw):
+ Update enumerations for _pdbx_family_prd_audit.action_type and _pdbx_prd_audit.action_type
+ Update enumerations for _pdbx_reference_molecule.class/type, _pdbx_molecule_features.class/type
+ Update enumerations for _pdbx_chem_comp_identifier.type/program
+ Add _chem_comp_atom.pdbx_residue_numbering
+ Add _chem_comp_atom.pdbx_polymer_type
+ Add _chem_comp_atom.pdbx_ref_id
+ Add _chem_comp_atom.pdbx_component_id
+ Update item descriptions within the pdbx_poly_seq_scheme and pdbx_nonpoly_scheme categories.
+ Update description for _pdbx_struct_assembly_prop.biol_id
+ Update joint enumerations for _pdbx_reference_molecule.class.
+ Update enumeration list for _em_imaging.specimen_holder_model
4.024 2012-08-13
Changes (jdw):
+ add category pdbx_distant_solvent_atoms
+ remove unused categories pdbx_entity_group_list, pdbx_entity_group_components, pdbx_entity_group_instances
+ add items _pdbx_validate_chiral.auth_atom_id and _pdbx_validate_chiral.label_alt_id
+ add items _pdbx_validate_rmsd_bond.bond_target_value,_pdbx_validate_rmsd_bond.bond_standard_deviation,
_pdbx_validate_rmsd_angle.angle_target_value, _pdbx_validate_rmsd_angle.angle_standard_deviation
+ add enumeration 'Initial release' to item _pdbx_chem_comp_audit.action_type
4.023 2012-02-24
Changes (jdw):
+ Correct typo in definition for _refine_ls_restr_ncs.pdbx_rms.
+ Add category pdbx_molecule_features
+ correct several parent child data type inconsistencies
4.022 2012-02-03
Changes (jdw):
+ Remove parent link from '_struct_ref_seq_dif.db_mon_id' to '_chem_comp.id'.
+ Remove items:.

_pdbx_reference_entity_poly.nstd_chirality
_pdbx_reference_entity_poly.nstd_linkage
_pdbx_reference_entity_poly.nstd_monomer
_pdbx_reference_entity_poly.number_of_monomers

_pdbx_reference_entity_poly_seq.insert_code
_pdbx_reference_entity_poly_seq.modification_details
_pdbx_reference_entity_poly_seq.modified_mon_id

_pdbx_reference_entity_list.auth_asym_id
_pdbx_reference_molecule_features.citation_id

_pdbx_reference_entity_nonpoly.auth_asym_id
_pdbx_reference_entity_nonpoly.auth_seq_id
_pdbx_reference_entity_nonpoly.label_alt_id
_pdbx_reference_entity_nonpoly.PDB_ins_code
_pdbx_reference_entity_poly_link.insert_code_1
_pdbx_reference_entity_poly_link.insert_code_2
_pdbx_reference_entity_link.nonpoly_res_num_1
_pdbx_reference_entity_link.nonpoly_res_num_2

+ Remove category

_pdbx_reference_molecule_instances

+ Add new items

_pdb_reference_molecule.representative_PDB_id_code
_pdbx_reference_molecule.release_status
_pdbx_reference_molecule.replaces
_pdbx_reference_molecule.replaced_by
_pdbx_reference_molecule_family.release_status
_pdbx_reference_molecule_family.replaces
_pdbx_reference_molecule_family.replaced_by
_pdbx_reference_entity_src_nat.source_id
_pdbx_reference_molecule_details.source_id

+ Add new category PDBX_MOLECULE to entry files to identify PRD reference molecules:

_pdbx_molecule.instance_id
_pdbx_molecule.asym_id
_pdbx_molecule.prd_id

+ Rename category -

pdbx_reference_entity_poly_nstd_link to pdbx_reference_entity_poly_link

this category expanded to include both standard and non-standard linkages.

+ Update categories pdbx_item_linked_group and pdbx_item_linked_group_list.
4.021 2012-01-24
Changes (jdw):
+ Added _pdbx_database_PDB_obs_spr.details
+ The following changes have been made to the new PDBX_REFERENCE_ categories -

Renamed categories and items:

pdbx_reference_entity_details -> pdbx_reference_molecule_details
pdbx_reference_entity_feature -> pdbx_reference_molecule_features
pdbx_reference_entity_annotatoin -> pdbx_reference_molecule_annotation
pdbx_reference_entity_synonyms -> pdbx_reference_molecule_synonyms
pdbx_reference_entity_related_structures -> pdbx_reference_molecule_related_structures
pdbx_reference_entity_family -> pdbx_reference_molecule_family
pdbx_reference_entity_instance -> pdbx_reference_molecule_instances

_pdbx_reference_entity_list.component -> _pdbx_reference_entity_list.component_id
_pdbx_reference_entity_list.component renamed -> _pdbx_reference_entity_list.component_id
_pdbx_reference_entity_poly_nstd_link.component -> _pdbx_reference_entity_poly_nstd_link.component_id

Renamed three_letter_code -> chem_comp_id in items:

_pdbx_reference_molecule.chem_comp_id
_pdbx_reference_entity_nonpoly.chem_comp_id
_pdbx_reference_molecule_instancess.chem_comp_id
_pdbx_reference_molecule_synonyms.chem_comp_id
_pdbx_reference_entity_subcomponents.chem_comp_id
_pdbx_reference_molecule_annotation.chem_comp_id
_pdbx_reference_molecule_features.chem_comp_id

Added audit categories for molecule and family information:

pdbx_prd_audit and pdbx_family_prd_audit

Added items:

_pdbx_reference_molecule_list.family_prd_id
_pdbx_reference_molecule_list.prd_id
_pdbx_reference_entity_list.auth_asym_id
_pdbx_reference_entity_nonpoly.auth_asym_id
_pdbx_reference_entity_nonpoly.auth_seq_id
_pdbx_reference_entity_nonpoly.PDB_ins_code
_pdbx_reference_entity_nonpoly.label_auth_id
_pdbx_reference_molecule.type_evidence_code
_pdbx_reference_molecule.class_evidence_code

Removed provisional categories -
pdbx_reference_entity_group
pdbx_reference_entity_group_components
pdbx_reference_entity_group_components
pdbx_reference_entity_grouping

Removed provisional items -
_pdbx_reference_molecule.family_prd_id
_pdbx_reference_entity_list.family_prd_id
_pdbx_reference_entity_nonpoly.family_prd_id
_pdbx_reference_molecule_instancess.family_prd_id
_pdbx_reference_molecule_instancess.PDB_chain_id_list
_pdbx_reference_molecule_instancess.PDB_residue_number
_pdbx_reference_entity_subcomponents.family_prd_id
_pdbx_reference_entity_link.family_prd_id
_pdbx_reference_entity_poly.family_prd_id
_pdbx_reference_entity_poly_seq.family_prd_id
_pdbx_reference_entity_sequence.family_prd_id
_pdbx_reference_entity_src_nat.family_prd_id
_pdbx_reference_entity_poly_nstd_link.family_prd_id
4.020 2012-01-04
Changes (jdw):
+ Revise enumerations for category pdbx_sg_project.
4.019 2011-12-13
Changes (jdw):
+ Revise enumerations for item _pdbx_coordinate_model.type
+ Update enumerations for pdbx_sg_projects category.
+ Added item _pdbx_database_status.methods_development_category
+ Update examples for _pdbx_database_related.db_name
4.018 2011-11-29
Changes (jdw):
+ Restore provisional data data items:

_pdbx_reference_entity_instances.PDB_chain_id_list
_pdbx_reference_entity_instances.PDB_residue_number
_pdbx_reference_entity_list.component
_pdbx_reference_entity_link.component_1
_pdbx_reference_entity_link.component_2
_pdbx_reference_entity_link.nonpoly_res_num_1
_pdbx_reference_entity_link.nonpoly_res_num_2
_pdbx_reference_entity_link.link_class
_pdbx_reference_entity_poly_nstd_link.component
_pdbx_reference_entity_poly_nstd_link.insert_code_1
_pdbx_reference_entity_poly_nstd_link.insert_code_2
_pdbx_reference_entity_poly_seq.parent_mon_id
_pdbx_reference_entity_poly_seq.insert_code
_pdbx_reference_entity_poly_seq.modification_details

+ _pdbx_reference_entity_list.component made part of key
+ _pdbx_reference_entity_poly_nstd_link.component made part of key
+ _pdbx_reference_entity_sequence.family_prd_id added to key
+ _pdbx_reference_entity_sequence.prd_id added to key
+ _pdbx_reference_entity_sequence.ref_entity_id added to key
+ _pdbx_reference_entity_poly_seq.mon_id restored in key

+ _pdbx_reference_entity_poly_seq.num boundary remove boundary conditions.
4.017 2011-11-11
Changes (jdw):
+ update enumerations for _chem_comp.pdbx_processing_site
4.016 2011-10-21
Changes (jdw):
+ Added item _pdbx_reference_entity_poly_seq.observed
+ Added item _pdbx_reference_entity_poly_seq.hetero
+ Corrected typos in the defintions of _pdbx_reference_entity_annotation.source
and _pdbx_struct_group_components.PDB_model_num
+ correct data type and parent references for _pdbx_struct_group_components.auth_comp_id,
_pdbx_struct_group_component_range.beg_auth_comp_id, and _pdbx_struct_group_component_range.end_auth_comp_id
4.015 2011-09-14
Changes (jdw):
+ Update enumerations for pdbx_sg_projects category.
4.014 2011-08-29
Changes (jdw):
+ correct typo in enumerations for item _pdbx_struct_group_list.type.
4.013 2011-07-22
Changes (jdw):
+ Update enumerations for pdbx_sg_projects category.
4.012 2011-07-11
Changes (jdw):
+ removed trailing space in enumeration of value for _pdbx_version.revision_type
4.011 2011-06-14
Changes (jdw):
+ update enumeration for _database_2.database_id
4.010 2011-06-07
Changes (jdw):
+ data type relaxed from line to text for -_chem_comp.pdbx_synonym _chem_comp.pdbx_modification_details.
+ add FLUORESCENCE TRANSFER/'FLUORESCENCE TRANSFER only as a supporting method' to
_exptl.method enumeration list.
4.009 2011-06-01
Changes (jdw):
+ update enumerations for _pdbx_chem_comp_audit.action_type'
4.008 2011-05-27
Changes (jdw & ak):
+ correct typo in enumeration for _pdbx_struct_group_list.type
+ correct typo in example for _em_vitrification.time_resolved_state
+ correct typo in definition of _pdbx_struct_group_component_range.PDB_model_num
+ correct typo in example for _reflns.phase_calculation_details
+ remove redunant information in the following items _pdbx_atom_site_aniso_tls.auth_comp_id,
_pdbx_struct_conn_angle.ptnr1_label_alt_id, _pdbx_struct_conn_angle.ptnr2_label_alt_id, and
_pdbx_reference_entity_annotation.source
+ update enumerations for _pdbx_SG_project.project_name
+ update enumerations for _pdbx_SG_project.full_name_of_center
4.007 2011-05-13
Changes (jdw):
+ _exptl.method enumeration and details extended with
'THEORETICAL MODEL' 'THEORETICAL MODEL only as a supporting method'
+ added new items -_refln.pdbx_FWT,_refln.pdbx_DELFWT,_refln.pdbx_PHWT, and
_refln.pdbx_DELPHWT
+ updated examples for _symmetry.space_group_name_H-M
+ add _refine_ls_restr.pdbx_refine_id to category key
+ add item pdbx_version.revision_type as key item in this category
+ _pdbx_version.minor_version data type changed to code.
+ update aliases for _pdbx_database_status.status_code_cs
+ add enumerations for _pdbx_version.revision_type
+ update enumerations for PSI centers -
+ extended enumeratio for _refine.pdbx_TLS_residual_ADP_flag
+ _em_imaging.microscope_id made optional -
+ relax parent child relationship for _pdbx_remediation_atom_site_mapping.auth_alt_id
4.006 2011-04-21
Changes: (jdw):
+ updated enumeration list for _pdbx_SG_project items.
4.005 2011-04-19
Changes: (jdw):
+ Add item _pdbx_reference_entity_poly_seq.modification_details
4.004 2011-04-13
Changes: (jdw):
+ The roles of _pdbx_reference_entity_poly_seq.modified_mon_id and _pdbx_reference_entity_poly_seq.mon_id
swapped.
+ _pdbx_reference_entity_poly_seq.modified_mon_id removed
+ _pdbx_reference_entity_poly_seq.parent_mon_id added as an optional item for the
parent items in ribosomal proteins.
+ _pdbx_reference_entity_poly_seq.mon_id made mandatory and part of key
+ corrected examples link examples with bond orders = 'sing'
+ relax the comma separated item data type
+ add famil_prd_id and ref_entity_id to the category key of pdbx_entity_reference_sequence
4.003 2011-04-13
Changes: (jdw):
+ removed duplicate _pdbx_reference_entity_poly_seq.hetero definition
+ Changed the lower limit for _pdbx_reference_entity_poly_seq.num to include 0
4.002 2011-04-08
Changes: (jdw):
+ Added items -
_pdbx_reference_entity_link.component_1
_pdbx_reference_entity_link.component_2
_pdbx_reference_entity_poly_nstd_link.component
_pdbx_reference_entity_instances.PDB_residue_number
_pdbx_reference_entity_instances.PDB_chain_id_list
_pdbx_reference_entity_poly_seq.hetero
4.001 2011-04-07
Changes: (jdw):
+ Added items -
_pdbx_reference_entity_list.component
_pdbx_reference_entity_entity_link.link_class
_pdbx_reference_entity_entity_link.entity_seq_num_1
_pdbx_reference_entity_entity_link.nonpoly_res_num_1
_pdbx_reference_entity_entity_link.entity_seq_num_2
_pdbx_reference_entity_entity_link.nonpoly_res_num_2
4.000 2011-04-06
Changes (jdw):
+ Release as provision version 4.000
3.316 2011-04-05
Changes (jdw):

+ Added non-standard polymer linking details in category PDBX_REFERENCE_ENTITY_POLY_NSTD_LINK
+ Added _pdbx_reference_entity_list.nonpoly_residue_number
+ Changed the representative flag item name to _pdbx_reference_entity_instances.prd_representative_flag.
+ Added instance level nonpolymer residue preference, _pdbx_entity_group_components.nonpoly_residue_number
3.315 2011-03-31
Changes (jdw):

+ Add comma separated data type ucode-alphanum-csv

+ Revised with additional categories to capture entity level details.

PDBX_REFERENCE_ENTITY_LIST
PDBX_REFERENCE_ENTITY_NONPOLY
PDBX_REFERENCE_ENTITY_LINK

ref_entity_id incorporated as an additional key where appropriate.

_pdbx_reference_entity_list.ref_entity_id
_pdbx_reference_entity_nonpoly.ref_entity_id
_pdbx_reference_entity_link.ref_entity_id_1
_pdbx_reference_entity_poly.ref_entity_id
_pdbx_reference_entity_poly_seq.ref_entity_id
_pdbx_reference_entity_sequence.ref_entity_id

+ New categories to be included within PDB entries --

PDBX_ENTITY_GROUP_LIST and

PDBX_STRUCT_GROUP_LIST and related categories are provided to map
entity level information to the copies in the deposited coordinates.

PDBX_ENTITY_GROUP_INSTANCES is provided to map entity-level molecular definitions
to coordinate observations in the PDBX_STRUCT_GROUP_LIST.
3.314 2011-03-24
Changes (jdw):
+ updated enumeration list for _pdbx_SG_project.project_name.
3.313 2011-02-21
Changes (jdw):
+ Added categories pdbx_entity_group and pdbx_entity_group_components
3.312 2011-02-03
Changes (jdw):
+ Removed _chem_comp.type 'Iso-peptide linking' enumeration and replaced this
with - 'L-gamma-peptide, C-delta linking', 'D-gamma-peptide, C-delta linking',
'L-beta-peptide, C-gamma linking', and 'D-beta-peptide, C-gamma linking'.
3.311 2011-01-25
Changes (jdw):
+ Added new category pdbx_struct_comp_nstd_link.
+ Added _chem_comp.type 'Iso-peptide linking' enumeration.
3.310 2010-11-29
Changes (jdw):
Added new categories for PRD - pdbx_reference_entity_group, pdbx_reference_entity_group_components, and pdbx_reference_entity_grouping
3.309 2010-11-22
Changes (jdw):
+parent for _pdbx_remediation_atom_site_mapping.auth_alt_id removed.
3.308 2010-11-19
Changes (jdw):
+ Added __reflns.phase_calculation_details from the v3.2 dictionary
+ Replaced _refine.pdbx_adp_type with _refine.pdbx_TLS_residual_ADP_flag
3.307 2010-09-30
Changes (jdw):
+ change data type for _chem_comp.name from line to text.
+ add pdbx_entity_reference_family category and add pdbx_entity_reference_family.family_prd_id
as a part of key in pdbx_entity_reference* categories.
+ _pdbx_reference_entity_poly.db_code and _pdbx_reference_entity_poly.db_name
3.306 2010-09-24
Changes (jdw):
+ _chem_comp.pdbx_processing_site enumerations revised to 'PDBE' 'PDBJ' 'RCSB'
+ pdbx_chem_comp_atom_feature category
+ data type for _chem_comp.one_letter_code changed from uchar1 to ucode to handle components
derived from multiple parent components and chromophores.
+ standardized enumerations for _pdbx_database_status.process_site and deposit_site.
+ _chem_comp.pdbx_release_status enumeration extended with REF_ONLY to identify reference components.
3.305 2010-09-16
Changes (jdw):
+ Data type for _pdbx_chem_comp_audit.action_type changed from code to line.
+ Enumerations details corrected for _chem_comp_bond.pdbx_stereo_config
3.304 2010-08-02
Changes (jdw):
+ Updated enumerations for item _pdbx_chem_comp_audit.action_type and the example for this category.
3.303 2010-06-29
Changes (jdw):
+ Added items for fiber diffraction data collection -
_refln.pdbx_fiber_layer, _refln.pdbx_fiber_coordinate, _refln.pdbx_fiber_F_meas_au
3.302 2010-06-16
Changes (jdw):
+ _exptl.method - updated enumerations and details
'INFRARED SPECTROSCOPY' 'IR and FTIR only as supporting methods'
'EPR' 'EPR only as a supporting method'
3.301 2010-06-10
Changes (jdw):
+ Change to ordinal key in category REFLNS adding pdbx_ordinal.
+ Admit multiple comma separated values for child items of pdbx_diffrn_id.
+ added - _pdbx_database_status.date_hold_chemical_shifts
_pdbx_database_status.date_chemical_shifts
_pdbx_database_status.recvd_chemical_shifts
_pdbx_database_status.dep_release_code_chemical_shifts
_pdbx_database_status.date_of_cs_release
_pdbx_database_status.status_code_cs
3.300 2010-06-04
PRELIMINARY DICTIONARY SUPPORT V3.3 FORMAT (jdw):
+ added _refine.pdbx_adp_type - to differentiate entries containing mark residual or full
temperature factors
+ Modified _atom_site.B_iso_or_equiv definition modified to reflect new type information
in _refine.pdbx_adp_type
+ Change _refln.wavelength_id mandatory code to NO (optional)
+ Change _diffrn_refln.wavelength_id mandatory code to NO (optional)
+ Change _refln.crystal_id mandatory code to NO (optional)
+ Change _refln.scale_group_code mandatory code to NO (optional)
+ Change _diffrn_radiation.wavelength_id mandatory code to NO (optional)
+ Add _diffrn_radiation.pdbx_scattering_type
+ Add _refln.pdbx_diffrn_id as optional child item of _diffrn.id
+ Add _reflns.pdbx_diffrn_id as optional child of item _diffrn.id
+ Add _refine.pdbx_diffrn_id as optional child of item _diffrn.id
+ Add _reflns_shell.pdbx_ordinal as ordinal category key for reflns_shell category.
+ Add _reflns_shell.pdbx_diffrn_id as optional child of item _diffrn.id
+ Deprecate catetory PDBX_DIFFRN_REFLNS_SHELL
+ Change category key for REFLNS to _reflns.pdbx_diffrn_id
+ Change cateogry key for REFLNS_SHELL to _reflns_shell.pdbx_ordinal
1.0676 2010-06-03
Changes (jdw):
+ revisions for peptide reference dictionary in the pdbx_reference_entity_* category hierarchy.
+ added _pdbx_entity_src_syn.strain.
+ added _atom_site.pdbx_auth_asym_id,_atom_site.pdbx_auth_comp_id,
_atom_site.pdbx_auth_seq_id
+ updated examples for the pdbx_reference_entity_* categories -
+ added category pdbx_reference_entity_sequence
+ added item _pdbx_reference_entity_instances.published_name
+ removed unused item _pdbx_reference_entity_feature.support
+ added _pdbx_reference_entity_feature.source_ordinal
_pdbx_reference_entity_src_nat.source
_pdbx_reference_entity.class
_pdbx_reference_entity_related_structures.db_accession
+ renamed items in pdbx_reference_entity_related_structures category -
_pdbx_reference_entity_related_structures.db_name
_pdbx_reference_entity_related_structures.db_code
+ add category pdbx_bond_distance_limits
+ remove _pdbx_reference_entity_poly_seq.mon_id from category key
+ added items -
_pdbx_reference_entity_instances.auth_asym_id
_pdbx_reference_entity_instances.auth_seq_id
_pdbx_reference_entity_instances.label_alt_id
_pdbx_reference_entity_instances.PDB_ins_code
_pdbx_reference_entity_instances.published_subcomponent
+ Added REFI to enumerations for _pdbx_database_status.status_code and
_pdbx_database_status.release_status_code
1.0675 2010-02-04
Changes (jdw):
+ update aliases to local dictionaries
+ added _pdbx_soln_scatter_model.representative_conformer
+ added _pdbx_remediation_atom_site_mapping.occupancy
+ added _pdbx_remediation_atom_site_mapping.pre_occupancy
+ added enumeration 'tetartohedral' for _pdbx_reflns_twin.type
+ added _struct.pdbx_CASP_flag
+ added items for latest version of Buster.
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI
_refine.pdbx_overall_SU_R_Blow_DPI
_refine.pdbx_overall_SU_R_free_Blow_DPI
_refine_ls_restr.pdbx_restraint_function
1.0674 2009-10-28
Changes (jdw):
+ Add _pdbx_validate_planes.type enumerations for 'SIDE CHAIN' and
'MAIN CHAIN' and deprecate values that contained underscores
(e.g. MAIN_CHAIN). Update data type and category examples.
+ Added _pdbx_chem_comp_audit.processing_site and _pdbx_chem_comp_audit.details
+ Update enumerations for _pdbx_chem_comp_audit.action_type.
+ Added _pdbx_remediation_atom_site_mapping.auth_alt_id,_pdbx_remediation_atom_site_mapping.auth_asym_id,
_pdbx_remediation_atom_site_mapping.auth_atom_id,_pdbx_remediation_atom_site_mapping.auth_comp_id,
_pdbx_remediation_atom_site_mapping.auth_seq_id
1.0673 2009-07-23
Changes (jdw):
+ Complete missing definition elements for chem_comp_atom.type_symbol and
remove parent-child for this item which is not supported in the current
packaging of the chemical components dictionary.
+ Add _chem_comp.type's for 'L-RNA linking' 'L-DNA linking'
1.0672 2009-06-02
Changes (jdw):
+ Add category pdbx_remediation_atom_site_mapping
+ update internal tables of link relationships
+ minor typographical corrections in several examples.
1.0671 2009-05-12
Changes (jdw):
+ Add '_struct_conn.pdbx_value_order'
1.0670 2009-03-13
Changes (jdw):

+ Add '_refine_ls_restr_ncs.pdbx_ordinal' as new category key for this category.
+ Add '_refine_ls_restr_ncs.pdbx_auth_asym_id' as new category key for this category.
+ Add optional identifier _pdbx_refine_component.PDB_ins_code.

+ Make '_atom_sites_alt.id' child of '_atom_site.label_alt_id' to avoid
unspecified parent identifier issue with this item.
+ Update missing values in category examples accross the dictionary.
+ _pdbx_struct_assembly.oligomeric_details enumeration suppressed.
+ _pdbx_database_related.content_type - added enumeration 're-refinement'
+ Examples for _exptl.method promoted to an enumeratation.
+ added optional item _pdbx_struct_assembly_gen.auth_asym_id_list
+ _pdbx_refine_tls_group.selection enumerations changed to examples, type
changed to line.
1.0669 2009-01-16
Changes (jdw):
Add _struct_site.pdbx_evidence_code.
1.0668 2008-12-17
Changes (jdw):
+ update descriptions for _chem_comp.three_letter_code and _chem_comp.one_letter_code.
+ fix alias definiftion for _pdbx_nmr_exptl_sample.concentration_range.
1.0667 2008-12-11
Changes (jdw):
+ Add enumeration for InChIKey to _pdbx_chem_comp_descriptor.type
+ Add - 120-meric 180-meric 240-meric 62-meric 108-meric to oligomeric_details
+ Add viral symmetry descriptions to oligomeric_details:
cyclic tetrahedral dihedral octahedral icosahedral to oligomeric_details
+ Add pseudo-merohedral to _pdbx_reflns_twin.type enumeration
+ Add item _pdbx_struct_assembly.oligomeric_count which provides integer count
of the members of the assembly corresponding to the text description in
oligomeric_details.
+ Add item _pdbx_struct_oper_list.symmetry_operation to hold symop in (x,y,z) format.

+ _pdbx_entity_src_gen.ncbi_taxonomy_id, _pdbx_entity_src_gen.organism_scientific and
_pdbx_entity_src_gen.organism_common_name added to capture biological origin of
synthetic molecule.

Updates in EM data items: (cb,cl,jw):
+ Modified the data type code - change "line" to "text":
_em_assembly.composition
_em_assembly.name
_em_3d_fitting.software_name
_em_entity_assembly.ebi_expression_system
_em_vitrification.instrument
_em_imaging.specimen_holder_type
+ Inserted missing items.
_em_3d_reconstruction.euler_angles_details
_em_3d_reconstruction.num_class_averages
_em_3d_reconstruction.software
_em_entity_assembly.mutant_flag
_em_entity_assembly.number_of_copies
_em_entity_assembly.oligomeric_details
_em_imaging.astigmatism
_em_imaging.electron_beam_tilt_params
+ Added "NONE" to the enumeration list for _em_vitrification.cryogen_name
+ Added "OTHER" to the enumeration list for _em_virus_entity.virus_isolate
+ Updated enumeration list for _em_image_scans.scanner_model
'NIKON SUPER COOLSCAN 9000'
'NIKON COOLSCAN'
'PRIMESCAN'
'IMAGE SCIENCE PATCHWORK DENSITOMETER'
'EIKONIX IEEE 488'

+ Updated enumeration list for _em_imaging.specimen_holder_model
_item_enumeration.value
'JEM3200FSC CRYOHOLDER'
'PHILIPS ROTATION HOLDER'
'HOME BUILD'
'JEOL'
'SIDE ENTRY, EUCENTRIC'

+ Updated the enumeration list for _em_microscope.model:
_item_enumeration.value
'JEM2200FS'
'JEM3200FSC'
'PHILIPS EM400'
'PHILIPS EM420'
'JEOL 1200EX II'
'FEI TECNAI G20'
'ZEISS LEO 912'
'TECNAI G2'


+ Added the following items for the polymer reference dictionary.
These items will appear only in the polymer reference dictionary,
and not in any PDB entry data files.

+ Unused category _pdbx_entity_annotation renamed to _pdbx_reference_entity_annoation.

_pdbx_reference_entity.id
_pdbx_reference_entity.description
_pdbx_reference_entity.details
_pdbx_reference_entity.formula_weight
_pdbx_reference_entity.formula_weight
_pdbx_reference_entity.formula
_pdbx_reference_entity.type
_pdbx_reference_entity.name
_pdbx_reference_entity.represent_as
_pdbx_reference_entity.3-letter-code
_pdbx_reference_entity_synonyms.entity_id
_pdbx_reference_entity_synonyms.name
_pdbx_reference_entity_components.entity_id
_pdbx_reference_entity_components.names
_pdbx_reference_entity_poly.entity_id
_pdbx_reference_entity_poly.nstd_chirality
_pdbx_reference_entity_poly.nstd_linkage
_pdbx_reference_entity_poly.nstd_monomer
_pdbx_reference_entity_poly.number_of_monomers
_pdbx_reference_entity_poly.type
_pdbx_reference_entity_poly_seq.entity_id
_pdbx_reference_entity_poly_seq.mon_id
_pdbx_reference_entity_poly_seq.num
_pdbx_reference_entity_poly_seq.nstd_mon_parent_id
_pdbx_reference_entity_annotation.entity_id
_pdbx_reference_entity_annotation.text
_pdbx_reference_entity_annotation.type
_pdbx_reference_entity_annotation.support
_pdbx_reference_entity_annotation.source
_pdbx_reference_entity_feature.entity_id
_pdbx_reference_entity_feature.type
_pdbx_reference_entity_feature.support
_pdbx_reference_entity_feature.value
_pdbx_reference_entity_feature.source
_pdbx_reference_entity_src_nat.entity_id
_pdbx_reference_entity_src_nat.organism_scientific
_pdbx_reference_entity_src_nat.strain
1.0666 2008-11-25
+ make _struct_mon_prot_cis.pdbx_id ordinal key for this category.
1.0665 2008-11-21
+ change oligomeric_details enumerations from -mer to -meric
1.0664 2008-11-17
+ add additional enumerations for oligomeric_details
+ add _exptl.method to category key.
1.0663 2008-11-12
+ add enumeration for oligomeric_details
+ added items -
_exptl_crystal.pdbx_mosaicity
_exptl_crystal.pdbx_mosaicity_esd
_reflns_shell.pdbx_rejects
_diffrn_reflns.pdbx_d_res_low
_diffrn_reflns.pdbx_d_res_high
_diffrn_reflns.pdbx_percent_possible_obs
_diffrn_reflns.pdbx_Rmerge_I_obs
_diffrn_reflns.pdbx_Rsym_value
_diffrn_reflns.pdbx_chi_squared
_diffrn_reflns.pdbx_redundancy
_diffrn_reflns.pdbx_rejects
_diffrn_reflns.pdbx_observed_criterion
_diffrn_reflns.pdbx_number_obs
_pdbx_diffrn_reflns_shell.diffrn_id
_pdbx_diffrn_reflns_shell.d_res_low
_pdbx_diffrn_reflns_shell.d_res_high
_pdbx_diffrn_reflns_shell.percent_possible_obs
_pdbx_diffrn_reflns_shell.Rmerge_I_obs
_pdbx_diffrn_reflns_shell.Rsym_value
_pdbx_diffrn_reflns_shell.chi_squared
_pdbx_diffrn_reflns_shell.redundancy
_pdbx_diffrn_reflns_shell.rejects
_pdbx_diffrn_reflns_shell.number_obs
1.0662 2008-11-10
Changes (jdw):
+ remove spaces from enumerations in pdbx_reflns_twin.operator.
1.0661 2008-10-31
Changes (jdw):
Added enum 'Medical Structural Genomics of Pathogenic Protozoa' /MSGPP
1.0660 2008-10-30
Changes (jdw):
+ add _audit_author.pdbx_ordinal and make this category key for this audit_author category.
+ allow whitespace for all entity_src_gen.*taxonomy_id items.
+ add _pdbx_struct_assembly.oligomeric_details
1.0659 2008-10-23
Changes (jdw):
+ add _chem_comp.type 'peptide linking'
1.0658 2008-10-15
Changes (jdw):
+ added _reflns.pdbx_number_measured_all.
1.0657 2008-10-08
Changes (jdw):
+ add _atom_site.pdbx_formal_charge
1.0656 2008-10-04
Changes (jdw):
+add _pdbx_nmr_exptl_sample.concentration_range
1.0655 2008-10-03
Changes (jdw):
+ add _software.pdbx_ordinal and _pdbx_nmr_software.ordinal and make these
category keys in these categories.
+ set _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id type to line
1.0654 2008-09-18
Changes (jdw):
+ adjust enumeratiom for _pdbx_database_related.content_type
1.0653 2008-09-17
Changes (jdw):
+ Remove parent item for _refine_hist.pdbx_refine_id
1.0652 2008-09-12
Changes (jdw):
+ add _pdbx_reflns_twin.domain_id
+ add _pdbx_reflns_twin.operator to category key
+ adjust mandatory codes in pdbx_reflns_twin
1.0651 2008-09-04
Changes: (jdw)
+ Removed item_linked constraints on author identifiers and residue ranges
in pdbx_refine_tls_group. Residue ranges treated as author provided
parameters used for program input not necessarily corresponding to observed
residues in the deposited entry.
+ Added _pdbx_refine_tls_group.selection_details to capture text description
of TLS selection group.
+ Simplified category key for struct_ncs_dom_lim.
+ Added struct_ncs_dom_lim.selection_details
+ Updated examples for _exptl.method
+ Relax data type _refine.pdbx_refine_id and all of its children.
+ Make _struct_ncs_dom_lim.label_alt_id optional
+ Correct alias on _pdbx_refine.pdbx_refine_id
1.064 2008-09-03
Changes: (jdw)
+ Add category pdbx_atom_site_aniso_tls
+ Add category pdbx_struct_chem_comp_feature
1.063 2008-08-26
Changes: (jdw)
+ added pdbx_refine_id to the following category keys to distinguish
joint refinement methods:
refine
refine_analyze
refine_hist
refine_ls_restr
refine_ls_restr_ncs
refine_ls_shell
pdbx_refine_tls
pdbx_refine_tls_group
pdbx_refine
pdbx_xplor_file
pdbx_refine_aux_file
1.062 2008-08-19
Changes: (jdw)
+ Added _pdbx_poly_seq_scheme.hetero
1.061 2008-08-15
Changes: (jdw):
+ Add _pdbx_entity_annotation.source, _pdbx_chem_comp_feature.support
+ Make _pdbx_entity_annotation.text part of category key
+ Correct typo in enumeration in _pdbx_reflns_twin.type
+ Add enumerations for antibiotics to _entity.type and _entity_poly.type.
1.060 2008-07-30
Changes: (jdw):
+ update enumerations in _pdbx_database_related.content_type with 'split entry'
+ _pdbx_database_related.content_type added to key of this category.
1.059 2008-07-27
Changes: (jdw):
+ correct item_link for _pdbx_validate_chiral.auth_comp_id
1.058 2008-07-25
Changes: (jdw):
+ _pdbx_nmr_refine.method made optional:
+ adjust data type regular expression for ec-type
+ add _chem_comp_atom.pdbx_component_atom_id
+ add _chem_comp_atom.pdbx_component_comp_id
+ add _chem_comp_atom.pdbx_subcomponent_list
+ added _pdbx_chem_comp_feature.comp_id, _pdbx_chem_comp_feature.type,
_pdbx_chem_comp_feature.value and _pdbx_chem_comp_feature.source
+ _chem_comp.type added enumeration - 'peptide-like'
+ added _pdbx_coordinate_model.asym_id and _pdbx_coordinate_model.type
+ _reflns_shell.d_res_low _refine_ls_shell.d_res_low removed from key
+ _pdbx_nmr_software.authors made type text
+ _phasing_MAD_clust.id made type line
+ _phasing_MAD_expt.id made type line
+ add enumerations for sg projects
+ addjust parent child relationships for refine_ls_restr_ncs
1.057 2008-07-18
Changes: (jdw):
Added - _struct.pdbx_model_type_details
1.056 2008-07-16
Changes: (jdw/cl)

Added items:
_em_experiment.entry_id
_em_experiment.reconstruction_method
_em_experiment.specimen_type
_em_single_particle_entity.entry_id
_em_single_particle_entity.symmetry_type

Updated enumerations for: _em_assembly.aggregation_state
1.055 2008-06-20
Changes: (jdw)

Make the following items made optional -
_pdbx_struct_assembly_prop.details
_ndb_struct_na_base_pair.i_PDB_ins_code
_ndb_struct_na_base_pair.j_PDB_ins_code
_ndb_struct_na_base_pair_step.i_PDB_ins_code_1
_ndb_struct_na_base_pair_step.j_PDB_ins_code_1
_ndb_struct_na_base_pair_step.i_PDB_ins_code_2
_ndb_struct_na_base_pair_step.j_PDB_ins_code_2
_struct_ref_seq_dif.db_mon_id

_struct_ncs_dom_lim.beg_label_alt_id
_struct_ncs_dom_lim.end_label_alt_id
_struct_site_gen.label_alt_id

_pdbx_struct_mod_residue.details
_refine.ls_d_res_low
_struct_conn.ptnr1_label_atom_id
_struct_conn.ptnr2_label_atom_id
_struct_ref_seq_dif.mon_id
_struct_ref_seq_dif.seq_num

Parent child corrections in categories
pdbx_poly_seq_scheme (entity_id exchange parent and child references)
struct_ref_seq_dif

Remove the following items from category key and make optional.
_entity_name_com.name
_entity_name_sys.name
_pdbx_nmr_software.version
_software.version

Add approximate regex for Enzyme Commission number.
1.054 2008-06-09
Changes: (jdw)
+ Removed parent child constraints from items -
_pdbx_refine_tls_group.beg_label_seq_id
_pdbx_refine_tls_group.beg_label_asym_id
_pdbx_refine_tls_group.end_label_seq_id
_pdbx_refine_tls_group.end_label_asym_id
1.053 2008-05-29
Changes: (jdw)
+ This dictionary is the first version supporting PDB V3.2
+ Added- _refine_ls_restr_ncs.pdbx_ens_id, _struct_ncs_dom.pdbx_ens_id,
_struct_ncs_dom_lim.pdbx_ens_id to category keys -
1.052 2008-05-29
Changes: (jdw)
+ Added- _refine_ls_restr_ncs.pdb_ens_id, _struct_ncs_dom.pdbx_ens_id,
_struct_ncs_dom_lim.pdbx_ens_id.
+ Removed parent-child references to the atom_site category from categories
pdbx_unobs_or_zero_occ_atoms/residues.
** Note this is the last version of the dictionary supporting version PDB 3.1 files.
1.051 2008-02-10
Changes: (jw):
+ Added contributed item from Acta Cryst. editors by way of Brian McMahon,
_reflns.pdbx_d_opt.
1.050 2008-01-24
Changes (jdw,zf):

+ make _pdbx_validate_close_contact.symm_as_xyz_1,2 optional
1.049 2008-01-09
+ Added _entity_poly.rcsb_build_self_reference, _refine.pdbx_overall_phase_error and
_refine_ls_shell.pdbx_phase_error
+ Added contributed items from Howard Einsphar and Manfred Weiss - _reflns.pdbx_Rpim_I_all
_reflns_shell.pdbx_Rpim_I_all
1.048 2007-11-18
Changes: (jdw/kh)
+ allow leading '+' for data type int
+ add '[]' to allowed characters for data types code and ucode -
+ make items other than the category key in ENTITY_SRC_NAT optional.
1.047 2007-08-24
Changes: (jdw/kh/zf)
+ Add categories pdbx_struct_ref_seq_insertion and pdbx_struct_ref_seq_deletion.
1.046 2007-08-14
Changes: (jdw/kh/zf)
+ Replace ebi_validate_* categories with pdbx_validate_* categories including
categories describing planar deviations. These categories provide placeholder
definitions for mapping PDB REMARK 500 validation data and other PDB remarks -

Added categories:

pdbx_validate_close_contact,pdbx_validate_symm_contact,pdbx_validate_rmsd_bond,
pdbx_validate_rmsd_angle,pdbx_validate_torsion,pdbx_validate_peptide_omega,
pdbx_validate_chiral,pdbx_validate_planes,pdbx_validate_planes_atom,
pdbx_validate_main_chain_plane, pdbx_struct_conn_angle, pdbx_unobs_or_zero_occ_residues
pdbx_unobs_or_zero_occ_atoms, pdbx_struct_mod_residue, and pdbx_entry_details

+ Add 'identity operation' to enums for _pdbx_struct_oper_list.type
+ _chem_comp.pdbx_processing_site added.
1.045 2007-06-23
Changes: (jdw)
+ change data type for _pdbx_database_PDB_obs_spr.replace_pdb_id to line
+ remove parent/child relationship for - _chem_comp.mon_nstd_parent_comp_id
+ extend enumerations for _pdbx_SG_project
+ data type _diffrn_detector.pdbx_collection_date made yyyy-mm-dd:hh:mm-flex
+ extend enumerations for _pdbx_nmr_exptl_sample.concentration_units
+ make pdbx_database_status - author_release_status and
recvd_initial_deposition_date items optional
+ adjust enumeration case for _pdbx_chem_comp_descriptor.type
+ supress parent relationship for _phasing_MIR_der_site.atom_type_symbol
+ uchar3 adjusted to accept all possible 3-letter-code values -
+ extended enumeration for _software.language
+ data type for _chem_comp.mon_nstd_parent_comp_id changed to uline
1.044 2007-05-30
Changes: (jdw/as)
+ added _citation_author.ordinal to category key
+ remove duplicate data item specifications in category entity_src_gen
+ miscellaneous corrections to data item references in definitions
+ make all 'replaces/replacedby' relationships reciprocal
+ make all key items mandatory.
+ add program and program_version to the key of category
pdbx_chem_comp_identifier
+ suppress aliases to the ebi_extension dictionary.
1.043 2007-05-28
Changes: (jdw)
+ adjust child data types for consistency with parent types.
+ removed aliases to local status items in pdbx_database_status.
1.042 2007-05-20
Changes: (jdw)
+ Add _software.classification to category key.
+ Change enumerations for _pdbx_chem_comp_descriptors.program and
_pdbx_chem_comp_identifiers.program to examples.
+ Make category keys in audit_conform mandatory
+ remove incorrect parent-child link to
_pdbx_struct_assembly_gen.oper_expression
+ Added _pdbx_struct_assembly_gen.asym_id_list and replaced
_pdbx_struct_assembly_gen.entity_inst_id with this item
in the key for this category. Suppressed parent child
relationships between _pdbx_struct_entity_inst.id and
categories outside the _pdbx_struct_* group.
+ Added _chem_comp.pdbx_model_coordinates_db_code, _chem_comp.pdbx_initial_date,
_chem_comp.pdbx_modified_date.
+ Data types changed to int for - _atom_site.pdbx_PDB_model_num,
_struct_conf.pdbx_PDB_helix_length, _pdbx_poly_seq_scheme.ndb_seq_num,
_pdbx_struct_sheet_hbond.range_1_label_seq_id,
_pdbx_struct_sheet_hbond.range_2_label_seq_id,
_atom_site_anisotrop.pdbx_label_seq_id, _struct_conn.pdbx_ptnr3_label_seq_id.
+ _em_vitrification.humidity data type changed to float.
+ category key for refine_ls_restr_ncs changed to
_refine_ls_restr_ncs.dom_id, _refine_ls_restr_ncs.pdbx_type,
_refine_ls_restr_ncs.pdbx_asym_id.
1.041 2007-04-04
Changes: (jdw)
Adjust category key for PDBX_VERSION category.
Update definition of _pdbx_struct_oper_list.id
1.040 2007-03-20
Changes: (jdw)
+ skip version 1.039 to sync with remediation dictionary version.
+ Updated enumerations and boundary values for _pdbx_database_status.deposit_site
*.isotopic_labeling, _citation.pdbx_database_id_PubMed.
1.038 2007-02-02
Changes: (jdw)
+ Added category PDBX_VERSION.
1.037 2006-12-15
Changes: (jdw)
+ corrected type in _chem_comp.pdbx_ideal_coordinates_details
_chem_comp.pdbx_model_coordinates_details definitions.
+ added _chem_comp.pdbx_ideal_coordinates_missing_flag
+ added _chem_comp.pdbx_model_coordinates_missing_flag
+ In chem_comp_atom /bond - added missing enumerations for atom/bond
stereo_config and aromatic flags.
+ added PUBCHEM_SID and PUBCHEM_CID to pdbx_chem_comp_identifier.type.
1.036 2006-11-14
Changes: (jdw)
+ revise category keys in pdbx_chem_comp_atom_edit
and pdbx_chem_comp_bond_edit.
+ removed unused category pdbx_chem_comp_protonation_site
+ added _chem_comp.pdbx_model_coordinates_details and
_chem_comp.pdbx_ideal_coordinates_details.
1.035 2006-11-05
Changes: (jdw)
+ missing data types in pdbx_struct_msym/asym_gen.
+ _citation.pdbx_unpublished enum typo
1.034 2006-11-01
Changes: (jdw)
+ Adjust mandatory codes for pdbx_entity_inst_id.
1.033 2006-10-16
Changes: (jdw)
+ Correct typos pdbx_chem_comp_descriptors/identifiers
+ add ordinal data items to these cateogories.
+ added _pdbx_refine.free_R_error_no_cutoff
1.032 2006-10-12
Changes: (jdw)

+Added Categories:

pdbx_helical_symmetry
pdbx_point_symmetry
pdbx_struct_entity_inst
pdbx_struct_oper_list
pdbx_struct_assembly
pdbx_struct_assembly_gen
pdbx_struct_asym_gen
pdbx_struct_msym_gen
pdbx_struct_legacy_oper_list
pdbx_reflns_twin
pdbx_struct_info
pdbx_re_refinement
pdbx_struct_assembly_prop
pdbx_struct_ref_seq_feature
pdbx_struct_ref_seq_feature_prop
pdbx_struct_chem_comp_diagnostics

+Added items:

_pdbx_helical_symmetry.entry_id
_pdbx_helical_symmetry.number_of_operations
_pdbx_helical_symmetry.rotation_per_n_subunits
_pdbx_helical_symmetry.rise_per_n_subunits
_pdbx_helical_symmetry.n_subunits_divisor
_pdbx_helical_symmetry.dyad_axis
_pdbx_helical_symmetry.circular_symmetry
_pdbx_point_symmetry.entry_id
_pdbx_point_symmetry.Schoenflies_symbol
_pdbx_point_symmetry.H-M_notation
_pdbx_point_symmetry.circular_symmetry
_pdbx_struct_entity_inst.details
_pdbx_struct_entity_inst.entity_id
_pdbx_struct_entity_inst.id
_pdbx_struct_oper_list.id
_pdbx_struct_oper_list.type
_pdbx_struct_oper_list.name
_pdbx_struct_oper_list.matrix[1][1]
_pdbx_struct_oper_list.matrix[1][2]
_pdbx_struct_oper_list.matrix[1][3]
_pdbx_struct_oper_list.matrix[2][1]
_pdbx_struct_oper_list.matrix[2][2]
_pdbx_struct_oper_list.matrix[2][3]
_pdbx_struct_oper_list.matrix[3][1]
_pdbx_struct_oper_list.matrix[3][2]
_pdbx_struct_oper_list.matrix[3][3]
_pdbx_struct_oper_list.vector[1]
_pdbx_struct_oper_list.vector[2]
_pdbx_struct_oper_list.vector[3]
_pdbx_struct_assembly.details
_pdbx_struct_assembly.id
_pdbx_struct_assembly_gen.entity_inst_id
_pdbx_struct_assembly_gen.assembly_id
_pdbx_struct_assembly_gen.oper_expression
_pdbx_struct_asym_gen.entity_inst_id
_pdbx_struct_asym_gen.asym_id
_pdbx_struct_asym_gen.oper_expression
_pdbx_struct_msym_gen.entity_inst_id
_pdbx_struct_msym_gen.msym_id
_pdbx_struct_msym_gen.oper_expression
_pdbx_struct_legacy_oper_list.id
_pdbx_struct_legacy_oper_list.name
_pdbx_struct_legacy_oper_list.matrix[1][1]
_pdbx_struct_legacy_oper_list.matrix[1][2]
_pdbx_struct_legacy_oper_list.matrix[1][3]
_pdbx_struct_legacy_oper_list.matrix[2][1]
_pdbx_struct_legacy_oper_list.matrix[2][2]
_pdbx_struct_legacy_oper_list.matrix[2][3]
_pdbx_struct_legacy_oper_list.matrix[3][1]
_pdbx_struct_legacy_oper_list.matrix[3][2]
_pdbx_struct_legacy_oper_list.matrix[3][3]
_pdbx_struct_legacy_oper_list.vector[1]
_pdbx_struct_legacy_oper_list.vector[2]
_pdbx_struct_legacy_oper_list.vector[3]
_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
_struct_conn.pdbx_dist_value
_pdbx_struct_info.type
_pdbx_struct_info.value
_pdbx_struct_assembly_prop.details
_pdbx_re_refinement.entry_id
_pdbx_re_refinement.citation_id
_pdbx_re_refinement.details
_pdbx_struct_assembly_prop.biol_id
_pdbx_struct_assembly_prop.type
_pdbx_struct_assembly_prop.value
_pdbx_struct_assembly_prop.details
_struct_biol.pdbx_aggregation_state
_struct_biol.pdbx_assembly_method
_entry.pdbx_DOI
_citation.unpublished_flag
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
_entity_src_nat.pdbx_ncbi_taxonomy_id
_pdbx_struct_ref_seq_feature.feature_id
_pdbx_struct_ref_seq_feature.align_id
_pdbx_struct_ref_seq_feature.type
_pdbx_struct_ref_seq_feature.details
_pdbx_struct_ref_seq_feature.pdb_strand_id
_pdbx_struct_ref_seq_feature.asym_id
_pdbx_struct_ref_seq_feature.beg_auth_seq_id
_pdbx_struct_ref_seq_feature.end_auth_seq_id
_pdbx_struct_ref_seq_feature.beg_seq_num
_pdbx_struct_ref_seq_feature.end_seq_num
_pdbx_struct_ref_seq_feature.beg_auth_mon_id
_pdbx_struct_ref_seq_feature.end_auth_mon_id
_pdbx_struct_ref_seq_feature.beg_pdb_ins_code
_pdbx_struct_ref_seq_feature.end_pdb_ins_code
_pdbx_struct_ref_seq_feature_prop.feature_id
_pdbx_struct_ref_seq_feature_prop.property_id
_pdbx_struct_ref_seq_feature_prop.type
_pdbx_struct_ref_seq_feature_prop.value
_pdbx_struct_ref_seq_feature_prop.details
_pdbx_struct_ref_seq_feature_prop.beg_db_mon_id
_pdbx_struct_ref_seq_feature_prop.end_db_mon_id
_pdbx_struct_ref_seq_feature_prop.beg_db_seq_id
_pdbx_struct_ref_seq_feature_prop.end_db_seq_id
1.031 2006-08-10
Changes: (jdw)
+ Correct typo in new definitions - change
_chem_comp_atom.pdbx_model_Cartn_[xyz]_2 to [xyz]_ideal
+ Add enum for NYSGXRC
+ Add enum for HOLD FOR 8 WEEKS.
1.030 2006-06-27
Changes: (zf)
+ fixed the alias for _pdbx_refine_tls_group.beg_auth_seq_id item
1.029 2006-06-12
Changes: (jdw)
+ More additions to enumerations for SG sites.
+ revise enumerations for status codes.
1.028 2006-05-11
Changes: (jdw)
+ Make _chemp_comp.pdbx_replaces a comma separated list.
+ Adjust enumerations for SG sites
1.027 2006-05-01
Changes: (jdw)
+ add _chemp_comp.pdbx_replaces/pdbx_replaced_by
1.026 2006-04-27
Changes: (jdw)
+ add 4 week enumeration/example for HOLD status items
+ add pdbx_ordinal items for chem_comp_atom/bond and pdbx_ambiguous_flag
to chem_comp.
1.025 2006-04-18
Changes: (jdw)
+ fix data type for _entity_poly.type
1.024 2006-04-13
Changes: (jdw)
+ Correct alias for _struct_site_gen.pdbx_auth_ins_code.
+ Add enum 'polydeoxyribonucleotide/polyribonucleotide hybrid' to entity_poly.type.
+ update enums in pdbx_SG_project.
1.023 2006-03-01
Changes: (jdw)
+ Add _pdbx_contact_author.continent
+ Remove enums for _pdbx_contact_author.country
+ Added EMDB, TARGETDB, PEPCDB to _pdbx_database_related.db_name examples and
associated EM volume, associated NMR restraints, associated
structure factors, and associated protein target sequence/protocol
data to _pdbx_database_related.content_type.
1.022 2006-02-24
Changes: (jdw)
+ Fixed syntax issues (ie. extra loop_) in items in _pdbx_construct.*
+ Added missing category groups in standard dictionary section 1.
+ Fixed category error for item _chem_comp_atom.pdbx_align
1.021 2005-10-12
Changes: (jdw)
+ added categories pdbx_refine_component, pdbx_chem_comp_descriptor,
pdbx_chem_comp_identifier, pdbx_chem_comp_import,pdbx_chem_comp_atom_edit,
pdbx_chem_comp_bond_edit, and pdbx_chem_comp_audit.
+ added stereochemistry and aromaticity flags to chem_comp_atom and
chem_comp_bond.
+ added alternate component and atom nomenclature to chem_comp_atom.
+ added alternate model coordinates to chem_comp_atom category
1.020 2005-08-23
Changes: (jdw)
+ Correct typos in pdbx_feature_monomer.
+ Correct typos in examples in categories refine and publ_manuscript_incl
1.019 2005-07-21
Changes: (jdw)
+ Added _struct.pdbx_formula_weight and _struct.pdbx_formula_weight_method
+ Added _refln.pdbx_HL_A_iso, _refln.pdbx_HL_B_iso, _refln.pdbx_HL_C_iso,
and _refln.pdbx_HL_D_iso
+ Added _phasing_set.pdbx_d_res_low/high _pdbx_phasing_MR.native_data_set_id
+ Added category pdbx_feature_monomer
1.018 2005-07-14
Changes: (jdw)
+ Added PDB_SOLN_SCATTER* definitions
+ Added _refln.pdbx_[F,I]_[minus,plus] and
_refln.pdbx_[F,I]_[minus,plus]_sigma
+ Extend enumeration for _pdbx_database_status.status_code_sf
1.017 2005-06-27
Changes: (BMcM)
+ added _reflns.threshold_expression and _publ_author.email
+ numerous minor changes to wordings of definitions to align with mmcif
version 2.0.09 as released on International Tables G CD-ROM
1.016 2005-06-24
Changes: (jdw)
+ aliases repointed for items in category pdbx_database_remark
+ Added the following items:
_diffrn_detector.pdbx_frames_total
_diffrn_detector.pdbx_collection_time_total
_refine.pdbx_ls_sigma_Fsqd
_reflns.pdbx_Rmerge_I_all
_reflns.pdbx_netI_over_sigmaI
_reflns.pdbx_res_netI_over_av_sigmaI_2
_reflns.pdbx_res_netI_over_sigmaI_2
_reflns_shell.pdbx_netI_over_sigmaI_all
_reflns_shell.pdbx_netI_over_sigmaI_obs
_struct_biol.pdbx_formula_weight
_struct_biol.pdbx_formula_weight_method
_struct_biol_gen.pdbx_PDB_order
_phasing_MAD.pdbx_number_data_sets
_phasing_MAD.pdbx_anom_scat_method
_phasing_MIR.pdbx_number_derivatives
_phasing_set.pdbx_temp_details

+ miscellaneous editorial changes in descriptions and enumerations.
1.015 2005-04-15
Changes: (jdw)
+ remove _entity_keywords.text from category key
1.014 2005-04-08
Changes: (jdw)
+ remove _struct_keywords.text from category key
1.013 2005-04-05
Changes: (jdw)
+ Temporarily remove definitions from Image CIF dictionary
+ Added mandatory code for _cell.reciprocal_angle_beta
+ Added mandatory code for _pdbx_entity_nonpoly.entity_id
+ Fixed category attribute for _reflns_shell.pdbx_chi_squared
+ Changed mandatory code for _software.citation_id
1.012 2005-03-29
Changes: (kh/jdw)
+ added preliminary set of extensions for macromolecular powder diffraction
experiments, including:
_pdbx_exptl_pd (category)
_pdbx_exptl_pd.entry.id
_pdbx_exptl_pd.spec_preparation_pH
_pdbx_exptl_pd.spec_preparation_pH_range
_pdbx_exptl_pd.spec_preparation
_diffrn_radiation.pdbx_analyzer
_refine.pdbx_pd_number_of_powder_patterns
_refine.pdbx_pd_number_of_points
_refine.pdbx_pd_meas_number_of_points
_refine.pdbx_pd_proc_ls_prof_R_factor
_refine.pdbx_pd_proc_ls_prof_wR_factor
_refine.pdbx_pd_Marquardt_correlation_coeff
_refine.pdbx_pd_Fsqrd_R_factor
_refine.pdbx_pd_ls_matrix_band_width
Changes: (fzk)
removed 'National Project on Protein Structural and Functional Analyses' from
_pdbx_SG_project.full_name_of_center,
added 'National Project on Protein Structural and Functional Analyses' to
_pdbx_SG_project.project_name
1.011 2005-03-08
Changes: (jdw)
+ Included extensions from mmCIF dictionary...
Changes: (fzk)
+ add _pdbx_refine_tls_group.beg_auth_asym_id
+ add _pdbx_refine_tls_group.end_auth_asym_id
+ add enumeration values 'SGC' and 'NPPSFA' for
_pdbx_SG_project.initial_of_center
+ add enumeration values 'Structural Genomics Consortium' and
'National Project on Protein Structural and Functional Analyses'
for _pdbx_SG_project.full_name_of_center
+ fix _item_description.description for _entity_poly.pdbx_target_identifier
1.010 2005-01-25
Changes: (jdw)
+ change mandatory doc for _pdbx_database_status.SG_entry
+ fix key in category pdbx_database_PDB_obs_spr
1.009 2005-01-13
Changes: (zkf)
+ add _pdbx_database_status.status_code_sf item
+ add _pdbx_database_status.date_of_sf_release item
+ add _pdbx_database_status.status_code_mr item
+ add _pdbx_database_status.date_of_mr_release item
+ add _pdbx_database_status.SG_entry item
+ add _entity_poly.pdbx_target_identifier item
+ add pdbx_SG_project category
+ fixed enumeration values for _software.language
1.008 2004-11-15
Changes: (jdw)
+ fix typo in category save frame name pdbx_exptl_crystal_grow_comp.
1.007 2004-11-02
Changes: (jdw)
+ added pdbx_entity_prod_protocol, pdbx_exptl_crystal_grow_sol,
pdbx_exptl_crystal_grow_comp, and pdbx_exptl_crystal_cryo_treatment
categories
+ relax enumerations in cryo-em dictionary.
+ remove upper-bound for refine.occupancy_max
1.006 2004-10-10
Changes: (jdw)
+ Update enumerations in cryo-em dictionary.
1.005 2004-09-28
Changes: (zkf,jdw)
+ Add missing pdbx_contact_author.postal_code item
+ Add missing pdbx_contact_author.city item
+ Add missing pdbx_contact_author.state_province item
+ Add enumerations in pdbx_contact_author.id
+ Modify enumerations in pdbx_contact_author.role
1.004 2004-08-04
Changes: (jdw)
+ Fix many data type errors in phasing section.
+ Add pdbx_contact_author
1.003 2004-06-16
Changes: (jdw)
+ Fix miscellaneous unresolved links.
1.002 2004-06-09
Changes: (jdw)
+ Added categories PDBX_DOMAIN, PDBX_SEQUENCE_RANGE,
PDBX_FEATURE_ENTRY, PDBX_FEATURE_ASSEMBLY, PDBX_FEATURE_DOMAIN,
and PDBX_FEATURE_SEQUENCE_RANGE.
1.001 2004-05-21
Changes: (jdw)
+ Fixed incorrect category in _pdbx_audit_author.address
+ Added _citation.pdbx_database_id_DOI
+ Fixed placement of _chem_comp.pdbx_align. Moved this item
to _chem_comp_atom.pdbx_align
1.000 2004-04-22
Changes: (jdw)
+ New packaging and naming
+ Integrate 3d em definitions
+ Relax enumerations to comply with existing legacy data.
+ Version to 1.000
0.020 2003-10-30
Changes: (jdw/zf)
+ Fix cases where category keys are not flagged as mandatory
+ Add category PDBX_AUDIT_AUTHOR
0.019 2003-09-21
Changes: (jdw/hy)
+ Added additional phasing items for PDB_EXTRACT.
0.018 2003-07-07
Changes: (jdw)
+ Integrated protein production data items.
0.017 2002-10-05
Changes: (jdw)
+ Final corrections of recommendations for NMR and X-ray deposition for
structural genomics.
0.016 2002-08-05
Changes: (jdw)
+ Add PDBX_AUDIT category.
0.015 2002-05-22
Changes: (jdw)
+ Add PDBX_ENTITY_NONPOLY and fix missing data type codes.
0.014 2002-02-28
Changes: (jdw)
+ Add items for NMR model and PDB insert code to GEOM_BOND, GEOM_ANGLE,
GEOM_CONTACT, and GEOM_TORSION categories.
0.013 2001-07-12
Changes: (jdw)
+ enumerations->examples for _pdbx_nmr_representative.selection_criteria and
_pdbx_database_related.db_name.
+ add regex for int and float ranges
0.012 2001-06-28
Changes: (jdw)
+ _atom_site_anisotrop.pdbx_auth_* aliases corrected.
+ adjust regex for date:time type
0.011 2001-06-14
Changes: (jdw)
+ Moved enumerations to examples for _pdbx_nmr_spectrometer.field_strength
+ _atom_site.pdb_auth_atom_name data type changed from code to atcode.
0.010 2001-04-18
Changes: (jdw)
+ Added missing _item_type.codes for
_refine_hist.number_atoms_solvent
_refine_hist.number_atoms_total
_refine.overall_SU_B
_refine.overall_SU_ML
_refine.pdbx_overall_ESU_R
+ Added CCP4 data items output from REFMAC V5.
0.009 2001-03-02
Changes: (jdw)
+ Added missing mandatory codes and reset aliases for
_diffrn_radiation.pdbx_wavelenth_list.
0.008 2001-01-22
Changes: (jdw)
+ Added item _pdbx_database_status.dep_release_code_sequence
0.007 2000-11-09
Changes: (jdw)
+ Added mandatory codes for _exptl_crystal_grow.pdbx_details and
_exptl_crystal_grow.pdbx_pH_range.
+ Added missing data types and category ids in category
pdbx_struct_sheet_hbond.
+ Updated data type for atom name references to atcode.
+ Updated aliases for _refine.overall_SU_B and _refine.overall_SU_ML.
+ Trimmed line lengths > 80 characters.
0.006 2000-10-26
Changes: (jdw)
+ Added _exptl_crystal_grow.rcsb_pH_range.
+ Added category PDBX_STRUCT_SHEET_HBOND to hold single hydrogen
bond registration between beta sheet strands.
0.005 2000-10-25 Changes: (jdw)
+ drop category PDBX_DATABASE_REMARK
0.004 2000-10-24 Changes: (jdw)
+ Added optional timestamps to data items.
+ Repositioned parent items in PDBX_POLY_SEQ_SCHEME.
0.003 2000-10-16 Changes: (jdw)
+ Move enumerations to examples for:
_pdbx_nmr_exptl.type
_pdbx_nmr_ensemble.conformer_selection_criteria
_pdbx_nmr_software.name
_struct_keywords.pdbx_keywords
+ Added _atom_site_anisotrop.pdbx_auth_* items
+ Added _struct_mon_prot_cis.pdbx_
+ Added _struct_conn.pdbx_ptnr3_auth_* items.
0.002 2000-06-06 Changes: (jdw)
+ Added items in refine_hist and exptl_crystal_grow
0.001 2000-05-23
Initial revision based on RCSB local dictionaries
and EBI database schema. J. Westbrook and J. Ionides