PDB to PDBx/mmCIF Data Item Correspondences

Update: 17-Oct-2018

This document tabulates the correspondences between data items in the structured records of the PDB file format and data items defined in the PDBx/mmCIF dictionary. The PDB records in the following list are linked to tables which provide the mmCIF data item correspondences. The mmCIF data items are linked to their corresponding dictionary definitions.

PDB Data Records

• Title Records and Experimental Description

• HEADER
• OBSLTE
• TITLE
• SPLIT
• CAVEAT
• COMPND
• SOURCE
• KEYWDS
• EXPDTA
• MDLTYP
• AUTHOR
• REVDAT
• SPRSDE
• JRNL
• REMARK 3 - Refinement
• REMARK 200 - X-ray Diffraction Data Collection
• REMARK 210 - NMR Data Collection
• REMARK 230 - Neutron Diffraction Data Collection
• REMARK 240 - Electron Crystallography Data Collection
• REMARK 245 - EM Data Collection
• REMARK 265 - Solution Scattering Data Collection
• REMARK 280 - Crystallization
• REMARK 500 - Geometry and Stereochemistry
• REMARK 800 - Site Details

• Polymer Sequence Records

• Records DBREF/DBREF1/DBREF2
• SEQADV
• SEQRES
• MODRES

• Heterogen Records

• HET
• HETNAM
• HETSYN
• FORMUL

• Secondary Structure Records

• HELIX
• SHEET

• Linkage Records

• SSBOND
• LINK
• CISPEP

• Site Records

• SITE

• Crystallographic and Coordinate Transformation Records

• CRYST1
• ORIGX
• SCALE
• MTRIX

• Coordinate Records

• MODEL
• Records ATOM/HETATM/SIGATM
• Records ANISOU/SIGUIJ

• Connectivity Records

• CONECT

PDB record HEADER

Field Name	mmCIF Data Item
Section	n.a.
Classification	_struct_keywords.pdbx_keywords
Initial_Deposition_Date	_database_PDB_rev.date_original
Structure_ID	_entry.id

PDB record OBSLTE

Field Name	mmCIF Data Item
Section	_pdbx_database_PDB_obs_spr.id
Continuation	n.a.
Date	_pdbx_database_PDB_obs_spr.date
ID_old	_pdbx_database_PDB_obs_spr.replace_pdb_id
ID_new	_pdbx_database_PDB_obs_spr.pdb_id

PDB record TITLE

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
Title	_struct.title

PDB record SPLIT

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
PDB_ID1	_pdbx_database_related.db_id
PDB_ID2	_pdbx_database_related.db_id
PDB_ID3	_pdbx_database_related.db_id
PDB_ID4	_pdbx_database_related.db_id
PDB_ID5	_pdbx_database_related.db_id
PDB_ID6	_pdbx_database_related.db_id
PDB_ID7	_pdbx_database_related.db_id
PDB_ID8	_pdbx_database_related.db_id
PDB_ID9	_pdbx_database_related.db_id
PDB_ID10	_pdbx_database_related.db_id
PDB_ID11	_pdbx_database_related.db_id
PDB_ID12	_pdbx_database_related.db_id
PDB_ID13	_pdbx_database_related.db_id
PDB_ID14	_pdbx_database_related.db_id

PDB record CAVEAT

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
PDB_ID	_database_PDB_caveat.id
Comment	_database_PDB_caveat.text

PDB record COMPND

Keyword Name	mmCIF Data Item
MOLECULE	_entity.pdbx_description
FRAGMENT	_entity.pdbx_fragment
SYNONYM	_entity_name_com.name
EC	_entity.pdbx_ec
MUTATION	_entity.pdbx_mutation
OTHER_DETAILS	_entity.details

PDB record SOURCE

Keyword Name	mmCIF Data Item
FRAGMENT	_entity_src_nat.pdbx_fragment	- and/or -
	_entity_src_gen.pdbx_gene_src_fragment
ORGANISM_SCIENTIFIC	_entity_src_nat.pdbx_organism_scientific	- and/or -
	_entity_src_gen.pdbx_gene_src_scientific_name	- and/or -
	_pdbx_entity_src_syn.organism_scientific
ORGANISM_COMMON	_entity_src_nat.common_name	- and/or -
	_entity_src_gen.gene_src_common_name	- and/or -
	_pdbx_entity_src_syn.organism_common_name
ORGANISM_TAXID	_entity_src_nat.pdbx_ncbi_taxonomy_id	- and/or -
	_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id	- and/or -
	_pdbx_entity_src_syn.ncbi_taxonomy_id
STRAIN	_entity_src_nat.strain	- and/or -
	_entity_src_gen.gene_src_strain
VARIANT	_entity_src_nat.pdbx_variant	- and/or -
	_entity_src_gen.pdbx_gene_src_variant
CELL_LINE	_entity_src_nat.pdbx_cell_line	- and/or -
	_entity_src_gen.pdbx_gene_src_cell_line
ATCC	_entity_src_nat.pdbx_atcc	- and/or -
	_entity_src_gen.pdbx_gene_src_atcc
ORGAN	_entity_src_nat.pdbx_organ	- and/or -
	_entity_src_gen.pdbx_gene_src_organ
TISSUE	_entity_src_nat.tissue	- and/or -
	_entity_src_gen.gene_src_tissue
CELL	_entity_src_nat.pdbx_cell	- and/or -
	_entity_src_gen.pdbx_gene_src_cell
ORGANELLE	_entity_src_nat.pdbx_organelle	- and/or -
	_entity_src_gen.pdbx_gene_src_organelle
SECRETION	_entity_src_nat.pdbx_secretion
CELLULAR_LOCATION	_entity_src_nat.pdbx_cellular_location	- and/or -
	_entity_src_gen.pdbx_gene_src_cellular_location
PLASMID	_entity_src_nat.pdbx_plasmid_name
GENE	_entity_src_gen.pdbx_gene_src_gene
EXPRESSION_SYSTEM	_entity_src_gen.pdbx_host_org_scientific_name
EXPRESSION_SYSTEM_COMMON	_entity_src_gen.host_org_common_name
EXPRESSION_SYSTEM_TAXID	_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
EXPRESSION_SYSTEM_STRAIN	_entity_src_gen.pdbx_host_org_strain
EXPRESSION_SYSTEM_VARIANT	_entity_src_gen.pdbx_host_org_variant
EXPRESSION_SYSTEM_CELL_LINE	_entity_src_gen.pdbx_host_org_cell_line
EXPRESSION_SYSTEM_ATCC_NUMBER	_entity_src_gen.pdbx_host_org_atcc
EXPRESSION_SYSTEM_ORGAN	_entity_src_gen.pdbx_host_org_organ
EXPRESSION_SYSTEM_TISSUE	_entity_src_gen.pdbx_host_org_tissue
EXPRESSION_SYSTEM_CELL	_entity_src_gen.pdbx_host_org_cell
EXPRESSION_SYSTEM_ORGANELLE	_entity_src_gen.pdbx_host_org_organelle
EXPRESSION_SYSTEM_CELLULAR_LOCATION	_entity_src_gen.pdbx_host_org_cellular_location
EXPRESSION_SYSTEM_VECTOR_TYPE	_entity_src_gen.pdbx_host_org_vector_type
EXPRESSION_SYSTEM_VECTOR	_entity_src_gen.pdbx_host_org_vector
EXPRESSION_SYSTEM_PLASMID	_entity_src_gen.plasmid_name
EXPRESSION_SYSTEM_GENE	_entity_src_gen.pdbx_host_org_gene
OTHER_DETAILS	_entity_src_nat.details	- and/or -
	_entity_src_gen.pdbx_description	- and/or -
	_pdbx_entity_src_syn.details

PDB record KEYWDS

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
Keywords_PDB	_struct_keywords.text

PDB record EXPDTA

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
Experimental_Technique	_exptl.method

PDB record MDLTYP

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
Details	_struct.pdbx_model_type_details

PDB record AUTHOR

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
Author1	_audit_author.name

PDB record REVDAT

Field Name	mmCIF Data Item
Section	n.a.
Revision_Number	_database_PDB_rev.num
Continuation	n.a.
Revision_Date	_database_PDB_rev.date
Revision_ID	_database_PDB_rev.replaces
Revision_Type	_database_PDB_rev.mod_type
Revision_Record1	_database_PDB_rev_record.type
Revision_Record2	_database_PDB_rev_record.type
Revision_Record3	_database_PDB_rev_record.type
Revision_Record4	_database_PDB_rev_record.type

PDB record SPRSDE

Field Name	mmCIF Data Item
Section	_pdbx_database_PDB_obs_spr.id
Continuation	n.a.
Date	_pdbx_database_PDB_obs_spr.date
ID_new	_pdbx_database_PDB_obs_spr.pdb_id
ID_old	_pdbx_database_PDB_obs_spr.replace_pdb_id

PDB record JRNL

Field Name	mmCIF Data Item
Section	_citation.id
AUTH	_citation_author.name
EDIT	_citation_editor.name
TITL	_citation.title
REF	_citation.journal_abbrev
REF VOLUME	_citation.journal_volume
REF PAGE	_citation.page_first
	_citation.page_last
REF YEAR	_citation.year
REFN ASTM	_citation.journal_id_ASTM
REFN ISSN	_citation.journal_id_ISSN
REFN ISBN	_citation.book_id_ISBN
REFN COUNTRY	_citation.country
PMID	_citation.pdbx_database_id_PubMed
DOI	_citation.pdbx_database_id_DOI

PDB record REMARK 3 (Program X-PLOR)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : X-PLOR	_software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
DATA CUTOFF HIGH (ABS(F)) :	_refine.pdbx_data_cutoff_high_absF
DATA CUTOFF LOW (ABS(F)) :	_refine.pdbx_data_cutoff_low_absF
COMPLETENESS (WORKING+TEST) (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
ESTIMATED ERROR OF FREE R VALUE :	_refine.ls_R_factor_R_free_error
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED :	_refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (A) :	_refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (A) :	_refine_ls_shell.d_res_low
BIN COMPLETENESS (WORKING+TEST) (%) :	_refine_ls_shell.percent_reflns_obs
REFLECTIONS IN BIN (WORKING SET) :	_refine_ls_shell.number_reflns_R_work
BIN R VALUE (WORKING SET) :	_refine_ls_shell.R_factor_R_work
BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free
BIN FREE R VALUE TEST SET SIZE (%) :	_refine_ls_shell.percent_reflns_R_free
BIN FREE R VALUE TEST SET COUNT :	_refine_ls_shell.number_reflns_R_free
ESTIMATED ERROR OF BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free_error
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) :	_refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) :	_refine_analyze.Luzzati_d_res_low_obs
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
ESD FROM C-V LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_free
ESD FROM C-V SIGMAA (A) :	_refine_analyze.Luzzati_sigma_a_free
RMS DEVIATIONS FROM IDEAL VALUES.	_refine_ls_restr.dev_ideal
BOND LENGTHS (A) :	x_bond_d
BOND ANGLES (DEGREES) :	x_angle_deg
DIHEDRAL ANGLES (DEGREES) :	x_dihedral_angle_d
IMPROPER ANGLES (DEGREES) :	x_improper_angle_d
ISOTROPIC THERMAL MODEL :	_refine.pdbx_isotropic_thermal_model
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :	x_mcbond_it
MAIN-CHAIN ANGLE (A**2) :	x_mcangle_it
SIDE-CHAIN BOND (A**2) :	x_scbond_it
SIDE-CHAIN ANGLE (A**2) :	x_scangle_it
NCS MODEL :	_refine_ls_restr_ncs.ncs_model_details
NCS RESTRAINTS. RMS SIGMA/WEIGHT
GROUP POSITIONAL (A) :	_refine_ls_restr_ncs.dom_id	- and/or -
	_refine_ls_restr_ncs.rms_dev_position	- and/or -
	_refine_ls_restr_ncs.weight_position
GROUP B-FACTOR (A**2) :	_refine_ls_restr_ncs.dom_id	- and/or -
	_refine_ls_restr_ncs.rms_dev_B_iso	- and/or -
	_refine_ls_restr_ncs.weight_B_iso
PARAMETER FILE :	_pdbx_xplor_file.serial_no	- and/or -
	_pdbx_xplor_file.param_file
TOPOLOGY FILE :	_pdbx_xplor_file.serial_no	- and/or -
	_pdbx_xplor_file.topol_file
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program CNS)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : CNS	_software.name
AUTHORS :
REFINEMENT TARGET :	_refine.pdbx_stereochemistry_target_values
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
DATA CUTOFF HIGH (ABS(F)) :	_refine.pdbx_data_cutoff_high_absF
DATA CUTOFF LOW (ABS(F)) :	_refine.pdbx_data_cutoff_low_absF
COMPLETENESS (WORKING+TEST) (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
ESTIMATED ERROR OF FREE R VALUE :	_refine.ls_R_factor_R_free_error
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED :	_refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (A) :	_refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (A) :	_refine_ls_shell.d_res_low
BIN COMPLETENESS (WORKING+TEST) (%) :	_refine_ls_shell.percent_reflns_obs
REFLECTIONS IN BIN (WORKING SET) :	_refine_ls_shell.number_reflns_R_work
BIN R VALUE (WORKING SET) :	_refine_ls_shell.R_factor_R_work
BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free
BIN FREE R VALUE TEST SET SIZE (%) :	_refine_ls_shell.percent_reflns_R_free
BIN FREE R VALUE TEST SET COUNT :	_refine_ls_shell.number_reflns_R_free
ESTIMATED ERROR OF BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free_error
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) :	_refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) :	_refine_analyze.Luzzati_d_res_low_obs
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
ESD FROM C-V LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_free
ESD FROM C-V SIGMAA (A) :	_refine_analyze.Luzzati_sigma_a_free
RMS DEVIATIONS FROM IDEAL VALUES.	_refine_ls_restr.dev_ideal
BOND LENGTHS (A) :	c_bond_d
BOND ANGLES (DEGREES) :	c_angle_deg
DIHEDRAL ANGLES (DEGREES) :	c_dihedral_angle_d
IMPROPER ANGLES (DEGREES) :	c_improper_angle_d
ISOTROPIC THERMAL MODEL :	_refine.pdbx_isotropic_thermal_model
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :	c_mcbond_it
MAIN-CHAIN ANGLE (A**2) :	c_mcangle_it
SIDE-CHAIN BOND (A**2) :	c_scbond_it
SIDE-CHAIN ANGLE (A**2) :	c_scangle_it
BULK SOLVENT MODELING.
METHOD USED :	_refine.solvent_model_details
KSOL :	_refine.solvent_model_param_ksol
BSOL :	_refine.solvent_model_param_bsol
NCS MODEL :	_refine_ls_restr_ncs.ncs_model_details
NCS RESTRAINTS. RMS SIGMA/WEIGHT
GROUP POSITIONAL (A) :	_refine_ls_restr_ncs.dom_id	- and/or -
	_refine_ls_restr_ncs.rms_dev_position	- and/or -
	_refine_ls_restr_ncs.weight_position
GROUP B-FACTOR (A**2) :	_refine_ls_restr_ncs.dom_id	- and/or -
	_refine_ls_restr_ncs.rms_dev_B_iso	- and/or -
	_refine_ls_restr_ncs.weight_B_iso
PARAMETER FILE :	_pdbx_xplor_file.serial_no	- and/or -
	_pdbx_xplor_file.param_file
TOPOLOGY FILE :	_pdbx_xplor_file.serial_no	- and/or -
	_pdbx_xplor_file.topol_file
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program CNX)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : CNX	_software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
DATA CUTOFF HIGH (ABS(F)) :	_refine.pdbx_data_cutoff_high_absF
DATA CUTOFF LOW (ABS(F)) :	_refine.pdbx_data_cutoff_low_absF
COMPLETENESS (WORKING+TEST) (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) :	_refine.ls_R_factor_obs
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
ESTIMATED ERROR OF FREE R VALUE :	_refine.ls_R_factor_R_free_error
FIT/AGREEMENT OF MODEL WITH ALL DATA.
R VALUE (WORKING + TEST SET, NO CUTOFF) :	_pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) :	_pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) :	_pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_ct_no_cutoff
ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) :	_pdbx_refine.free_R_error_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) :	_refine.ls_number_reflns_all
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED :	_refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (A) :	_refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (A) :	_refine_ls_shell.d_res_low
BIN COMPLETENESS (WORKING+TEST) (%) :	_refine_ls_shell.percent_reflns_obs
REFLECTIONS IN BIN (WORKING SET) :	_refine_ls_shell.number_reflns_R_work
BIN R VALUE (WORKING SET) :	_refine_ls_shell.R_factor_R_work
BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free
BIN FREE R VALUE TEST SET SIZE (%) :	_refine_ls_shell.percent_reflns_R_free
BIN FREE R VALUE TEST SET COUNT :	_refine_ls_shell.number_reflns_R_free
ESTIMATED ERROR OF BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free_error
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) :	_refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) :	_refine_analyze.Luzzati_d_res_low_obs
CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
ESD FROM C-V LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_free
ESD FROM C-V SIGMAA (A) :	_refine_analyze.Luzzati_sigma_a_free
RMS DEVIATIONS FROM IDEAL VALUES.	_refine_ls_restr.dev_ideal
BOND LENGTHS (A) :	c_bond_d
BOND ANGLES (DEGREES) :	c_angle_deg
DIHEDRAL ANGLES (DEGREES) :	c_dihedral_angle_d
IMPROPER ANGLES (DEGREES) :	c_improper_angle_d
ISOTROPIC THERMAL MODEL :	_refine.pdbx_isotropic_thermal_model
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :	c_mcbond_it
MAIN-CHAIN ANGLE (A**2) :	c_mcangle_it
SIDE-CHAIN BOND (A**2) :	c_scbond_it
SIDE-CHAIN ANGLE (A**2) :	c_scangle_it
BULK SOLVENT MODELING.
METHOD USED :	_refine.solvent_model_details
KSOL :	_refine.solvent_model_param_ksol
BSOL :	_refine.solvent_model_param_bsol
NCS MODEL :	_refine_ls_restr_ncs.ncs_model_details
NCS RESTRAINTS. RMS SIGMA/WEIGHT
GROUP POSITIONAL (A) :	_refine_ls_restr_ncs.dom_id	- and/or -
	_refine_ls_restr_ncs.rms_dev_position	- and/or -
	_refine_ls_restr_ncs.weight_position
GROUP B-FACTOR (A**2) :	_refine_ls_restr_ncs.dom_id	- and/or -
	_refine_ls_restr_ncs.rms_dev_B_iso	- and/or -
	_refine_ls_restr_ncs.weight_B_iso
PARAMETER FILE :	_pdbx_xplor_file.serial_no	- and/or -
	_pdbx_xplor_file.param_file
TOPOLOGY FILE :	_pdbx_xplor_file.serial_no	- and/or -
	_pdbx_xplor_file.topol_file
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program NUCLSQ)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : NUCLSQ	_software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) :	_refine.ls_R_factor_obs
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
FIT/AGREEMENT OF MODEL WITH ALL DATA.
R VALUE (WORKING + TEST SET, NO CUTOFF) :	_pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) :	_pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) :	_pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_ct_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) :	_refine.ls_number_reflns_all
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) :	_refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) :	_refine_analyze.Luzzati_d_res_low_obs
RMS DEVIATIONS FROM IDEAL VALUES.
DISTANCE RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
SUGAR-BASE BOND DISTANCE (A) :	n_sugar_bond_d
SUGAR-BASE BOND ANGLE DISTANCE (A) :	n_sugar_bond_angle_d
PHOSPHATE BONDS DISTANCE (A) :	n_phos_bond_d
PHOSPHATE BOND ANGLE, H-BOND (A) :	n_phos_bond_angle_d
PLANE RESTRAINT (A) :	n_plane_restr
CHIRAL-CENTER RESTRAINT (A**3) :	n_chiral_restr
NON-BONDED CONTACT RESTRAINTS.	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
SINGLE TORSION CONTACT (A) :	n_singtor_nbd
MULTIPLE TORSION CONTACT (A) :	n_multtor_nbd
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
SUGAR-BASE BONDS (A**2) :	n_sugar_bond_it
SUGAR-BASE ANGLES (A**2) :	n_sugar_angle_it
PHOSPHATE BONDS (A**2) :	n_phos_bond_it
PHOSPHATE BOND ANGLE, H-BOND (A**2) :	n_phos_angle_it
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program PROLSQ)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : PROLSQ	_software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) :	_refine.ls_R_factor_obs
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
FIT/AGREEMENT OF MODEL WITH ALL DATA.
R VALUE (WORKING + TEST SET, NO CUTOFF) :	_pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) :	_pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) :	_pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_ct_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) :	_refine.ls_number_reflns_all
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_obs
ESD FROM SIGMAA (A) :	_refine_analyze.Luzzati_sigma_a_obs
LOW RESOLUTION CUTOFF (A) :	_refine_analyze.Luzzati_d_res_low_obs
RMS DEVIATIONS FROM IDEAL VALUES.
DISTANCE RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
BOND LENGTH (A) :	p_bond_d
ANGLE DISTANCE (A) :	p_angle_d
INTRAPLANAR 1-4 DISTANCE (A) :	p_planar_d
H-BOND OR METAL COORDINATION (A) :	p_hb_or_metal_coord
PLANE RESTRAINT (A) :	p_plane_restr
CHIRAL-CENTER RESTRAINT (A**3) :	p_chiral_restr
NON-BONDED CONTACT RESTRAINTS.	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
SINGLE TORSION (A) :	p_singtor_nbd
MULTIPLE TORSION (A) :	p_multtor_nbd
H-BOND (X...Y) (A) :	p_xyhbond_nbd
H-BOND (X-H...Y) (A) :	p_xhyhbond_nbd
CONFORMATIONAL TORSION ANGLE RESTRAINTS.	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
SPECIFIED (DEGREES) :	p_special_tor
PLANAR (DEGREES) :	p_planar_tor
STAGGERED (DEGREES) :	p_staggered_tor
TRANSVERSE (DEGREES) :	p_transverse_tor
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :	p_mcbond_it
MAIN-CHAIN ANGLE (A**2) :	p_mcangle_it
SIDE-CHAIN BOND (A**2) :	p_scbond_it
SIDE-CHAIN ANGLE (A**2) :	p_scangle_it
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program REFMAC)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : REFMAC	_software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) :	_refine.ls_R_factor_obs
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
ESTIMATED OVERALL COORDINATE ERROR.
ESU BASED ON R VALUE (A):	_refine.pdbx_overall_ESU_R
ESU BASED ON FREE R VALUE (A):	_refine.pdbx_overall_ESU_R_Free
ESU BASED ON MAXIMUM LIKELIHOOD (A):	_refine.overall_SU_ML
ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):	_refine.overall_SU_B
RMS DEVIATIONS FROM IDEAL VALUES.
DISTANCE RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
BOND LENGTH (A) :	p_bond_d
ANGLE DISTANCE (A) :	p_angle_d
INTRAPLANAR 1-4 DISTANCE (A) :	p_planar_d
H-BOND OR METAL COORDINATION (A) :	p_hb_or_metal_coord
PLANE RESTRAINT (A) :	p_plane_restr
CHIRAL-CENTER RESTRAINT (A**3) :	p_chiral_restr
NON-BONDED CONTACT RESTRAINTS.	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
SINGLE TORSION (A) :	p_singtor_nbd
MULTIPLE TORSION (A) :	p_multtor_nbd
H-BOND (X...Y) (A) :	p_xyhbond_nbd
H-BOND (X-H...Y) (A) :	p_xhyhbond_nbd
CONFORMATIONAL TORSION ANGLE RESTRAINTS.	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
SPECIFIED (DEGREES) :	p_special_tor
PLANAR (DEGREES) :	p_planar_tor
STAGGERED (DEGREES) :	p_staggered_tor
TRANSVERSE (DEGREES) :	p_transverse_tor
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.dev_ideal_target
MAIN-CHAIN BOND (A**2) :	p_mcbond_it
MAIN-CHAIN ANGLE (A**2) :	p_mcangle_it
SIDE-CHAIN BOND (A**2) :	p_scbond_it
SIDE-CHAIN ANGLE (A**2) :	p_scangle_it
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program REFMAC 5.XXX)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : REFMAC 5.XXX	_software.name
AUTHORS :
REFINEMENT TARGET :	_refine.pdbx_stereochemistry_target_values
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) :	_refine.ls_R_factor_obs
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED :	_refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (A) :	_refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (A) :	_refine_ls_shell.d_res_low
REFLECTION IN BIN (WORKING SET) :	_refine_ls_shell.number_reflns_R_work
BIN COMPLETENESS (WORKING+TEST) (%) :	_refine_ls_shell.percent_reflns_obs
BIN R VALUE (WORKING SET) :	_refine_ls_shell.R_factor_R_work
BIN FREE R VALUE SET COUNT :	_refine_ls_shell.number_reflns_R_free
BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
ESTIMATED OVERALL COORDINATE ERROR.
ESU BASED ON R VALUE (A):	_refine.pdbx_overall_ESU_R
ESU BASED ON FREE R VALUE (A):	_refine.pdbx_overall_ESU_R_Free
ESU BASED ON MAXIMUM LIKELIHOOD (A):	_refine.overall_SU_ML
ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):	_refine.overall_SU_B
CORRELATION COEFFICIENTS.
CORRELATION COEFFICIENT FO-FC :	_refine.correlation_coeff_Fo_to_Fc
CORRELATION COEFFICIENT FO-FC FREE :	_refine.correlation_coeff_Fo_to_Fc_free
RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT	_refine_ls_restr.number	- and/or -
	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.weight
BOND LENGTHS REFINED ATOMS (A):	r_bond_refined_d
BOND LENGTHS OTHERS (A):	r_bond_other_d
BOND ANGLES REFINED ATOMS (DEGREES):	r_angle_refined_deg
BOND ANGLES OTHERS (DEGREES):	r_angle_other_deg
TORSION ANGLES, PERIOD 1 (DEGREES):	r_dihedral_angle_1_deg
TORSION ANGLES, PERIOD 2 (DEGREES):	r_dihedral_angle_2_deg
TORSION ANGLES, PERIOD 3 (DEGREES):	r_dihedral_angle_3_deg
TORSION ANGLES, PERIOD 4 (DEGREES):	r_dihedral_angle_4_deg
CHIRAL-CENTER RESTRAINTS (A**3):	r_chiral_restr
GENERAL PLANES REFINED ATOMS (A):	r_gen_planes_refined
GENERAL PLANES OTHERS (A):	r_gen_planes_other
NON-BONDED CONTACTS REFINED ATOMS (A):	r_nbd_refined
NON-BONDED CONTACTS OTHERS (A):	r_nbd_other
NON-BONDED TORSION REFINED ATOMS (A):	r_nbtor_refined
NON-BONDED TORSION OTHERS (A):	r_nbtor_other
H-BOND (X...Y) REFINED ATOMS (A):	r_xyhbond_nbd_refined
H-BOND (X...Y) OTHERS (A):	r_xyhbond_nbd_other
POTENTIAL METAL-ION REFINED ATOMS (A):	r_metal_ion_refined
POTENTIAL METAL-ION OTHERS (A):	r_metal_ion_other
SYMMETRY VDW REFINED ATOMS (A):	r_symmetry_vdw_refined
SYMMETRY VDW OTHERS (A):	r_symmetry_vdw_other
SYMMETRY H-BOND REFINED ATOMS (A):	r_symmetry_hbond_refined
SYMMETRY H-BOND OTHERS (A):	r_symmetry_hbond_other
SYMMETRY METAL-ION REFINED ATOMS (A):	r_symmetry_metal_ion_refined
SYMMETRY METAL-ION OTHERS (A):	r_symmetry_metal_ion_other
ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT	_refine_ls_restr.number	- and/or -
	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.weight
MAIN-CHAIN BOND REFINED ATOMS (A**2):	r_mcbond_it
MAIN-CHAIN BOND OTHER ATOMS (A**2):	r_mcbond_other
MAIN-CHAIN ANGLE REFINED ATOMS (A**2):	r_mcangle_it
MAIN-CHAIN ANGLE OTHER ATOMS (A**2):	r_mcangle_other
SIDE-CHAIN BOND REFINED ATOMS (A**2):	r_scbond_it
SIDE-CHAIN BOND OTHER ATOMS (A**2):	r_scbond_other
SIDE-CHAIN ANGLE REFINED ATOMS (A**2):	r_scangle_it
SIDE-CHAIN ANGLE OTHER ATOMS (A**2):	r_scangle_other
LONG RANGE B REFINED ATOMS (A**2):	r_long_range_B_refined
LONG RANGE B OTHER ATOMS (A**2):	r_long_range_B_other
ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT	_refine_ls_restr.number	- and/or -
	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.weight
RIGID-BOND RESTRAINTS (A**2):	r_rigid_bond_restr
SPHERICITY; FREE ATOMS (A**2):	r_sphericity_free
SPHERICITY; BONDED ATOMS (A**2):	r_sphericity_bonded
NCS RESTRAINTS STATISTICS
NUMBER OF DIFFERENT NCS GROUPS :
NCS GROUP NUMBER :	_struct_ncs_dom.pdbx_ens_id
CHAIN NAMES :	_struct_ncs_dom.details
NUMBER OF COMPONENTS NCS GROUP :	_struct_ncs_dom_lim.dom_id
COMPONENT C SSSEQI TO C SSSEQI CODE
	_struct_ncs_dom_lim.pdbx_component_id	- and/or -
	_struct_ncs_dom_lim.beg_auth_asym_id	- and/or -
	_struct_ncs_dom_lim.beg_auth_seq_id	- and/or -
	_struct_ncs_dom_lim.end_auth_asym_id	- and/or -
	_struct_ncs_dom_lim.end_auth_seq_id	- and/or -
	_struct_ncs_dom_lim.pdbx_refine_code
GROUP CHAIN COUNT RMS WEIGHT	_refine_ls_restr_ncs.pdbx_type	- and/or -
	_refine_ls_restr_ncs.dom_id	- and/or -
	_refine_ls_restr_ncs.pdbx_auth_asym_id	- and/or -
	_refine_ls_restr_ncs.pdbx_number	- and/or -
	_refine_ls_restr_ncs.rms_dev_position	- and/or -
	_refine_ls_restr_ncs.weight_position
TIGHT POSITIONAL (A):	tight positional
MEDIUM POSITIONAL (A):	medium positional
LOOSE POSITIONAL (A):	loose positional
TIGHT THERMAL (A**2):	tight thermal
MEDIUM THERMAL (A**2):	medium thermal
LOOSE THERMAL (A**2):	loose thermal
TWIN DETAILS
NUMBER OF TWIN DOMAINS :
TLS DETAILS
NUMBER OF TLS GROUPS :
TLS GROUP :	_pdbx_refine_tls.id
NUMBER OF COMPONENTS GROUP :
COMPONENTS C SSSEQI TO C SSSEQI
RESIDUE RANGE :	_pdbx_refine_tls_group.beg_auth_asym_id	- and/or -
	_pdbx_refine_tls_group.beg_auth_seq_id	- and/or -
	_pdbx_refine_tls_group.end_auth_asym_id	- and/or -
	_pdbx_refine_tls_group.end_auth_seq_id
ORIGIN FOR THE GROUP (A):	_pdbx_refine_tls.origin_x	- and/or -
	_pdbx_refine_tls.origin_y	- and/or -
	_pdbx_refine_tls.origin_z
T TENSOR
T11: T22:	_pdbx_refine_tls.T[1][1]	- and/or -
	_pdbx_refine_tls.T[2][2]
T33: T12:	_pdbx_refine_tls.T[3][3]	- and/or -
	_pdbx_refine_tls.T[1][2]
T13: T23:	_pdbx_refine_tls.T[1][3]	- and/or -
	_pdbx_refine_tls.T[2][3]
L TENSOR
L11: L22:	_pdbx_refine_tls.L[1][1]	- and/or -
	_pdbx_refine_tls.L[2][2]
L33: L12:	_pdbx_refine_tls.L[3][3]	- and/or -
	_pdbx_refine_tls.L[1][2]
L13: L23:	_pdbx_refine_tls.L[1][3]	- and/or -
	_pdbx_refine_tls.L[2][3]
S TENSOR
S11: S12: S13:	_pdbx_refine_tls.S[1][1]	- and/or -
	_pdbx_refine_tls.S[1][2]	- and/or -
	_pdbx_refine_tls.S[1][3]
S21: S22: S23:	_pdbx_refine_tls.S[2][1]	- and/or -
	_pdbx_refine_tls.S[2][2]	- and/or -
	_pdbx_refine_tls.S[2][3]
S31: S32: S33:	_pdbx_refine_tls.S[3][1]	- and/or -
	_pdbx_refine_tls.S[3][2]	- and/or -
	_pdbx_refine_tls.S[3][3]
BULK SOLVENT MODELLING.
METHOD USED :	_refine.solvent_model_details
PARAMETERS FOR MASK CALCULATION
VDW PROBE RADIUS :	_refine.pdbx_solvent_vdw_probe_radii
ION PROBE RADIUS :	_refine.pdbx_solvent_ion_probe_radii
SHRINKAGE RADIUS :	_refine.pdbx_solvent_shrinkage_radii
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program PHENIX)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : PHENIX	_software.name
AUTHORS :
REFINEMENT TARGET :	_refine.pdbx_stereochemistry_target_values
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
MIN(FOBS/SIGMA_FOBS) :	_refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
R VALUE (WORKING + TEST SET) :	_refine.ls_R_factor_obs
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
FIT TO DATA USED IN REFINEMENT (IN BINS).
BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
BULK SOLVENT MODELLING.
METHOD USED :	_refine.solvent_model_details
SOLVENT RADIUS :	_refine.pdbx_solvent_vdw_probe_radii
SHRINKAGE RADIUS :	_refine.pdbx_solvent_shrinkage_radii
K_SOL :	_refine.solvent_model_param_ksol
B_SOL :	_refine.solvent_model_param_bsol
ERROR ESTIMATES.
COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) :	_refine.overall_SU_ML
PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) :	_refine.pdbx_overall_phase_error
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
TWINNING INFORMATION.
FRACTION:	_pdbx_reflns_twin.fraction
OPERATOR:	_pdbx_reflns_twin.operator
DEVIATIONS FROM IDEAL VALUES.
RMSD COUNT	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.number
BOND :	f_bond_d
ANGLE :	f_angle_d
CHIRALITY :	f_chiral_restr
PLANARITY :	f_plane_restr
DIHEDRAL :	f_dihedral_angle_d
TLS DETAILS
NUMBER OF TLS GROUPS :
TLS GROUP :	_pdbx_refine_tls.id
SELECTION:	_pdbx_refine_tls_group.selection_details
ORIGIN FOR THE GROUP (A):	_pdbx_refine_tls.origin_x	- and/or -
	_pdbx_refine_tls.origin_y	- and/or -
	_pdbx_refine_tls.origin_z
T TENSOR
T11: T22:	_pdbx_refine_tls.T[1][1]	- and/or -
	_pdbx_refine_tls.T[2][2]
T33: T12:	_pdbx_refine_tls.T[3][3]	- and/or -
	_pdbx_refine_tls.T[1][2]
T13: T23:	_pdbx_refine_tls.T[1][3]	- and/or -
	_pdbx_refine_tls.T[2][3]
L TENSOR
L11: L22:	_pdbx_refine_tls.L[1][1]	- and/or -
	_pdbx_refine_tls.L[2][2]
L33: L12:	_pdbx_refine_tls.L[3][3]	- and/or -
	_pdbx_refine_tls.L[1][2]
L13: L23:	_pdbx_refine_tls.L[1][3]	- and/or -
	_pdbx_refine_tls.L[2][3]
S TENSOR
S11: S12: S13:	_pdbx_refine_tls.S[1][1]	- and/or -
	_pdbx_refine_tls.S[1][2]	- and/or -
	_pdbx_refine_tls.S[1][3]
S21: S22: S23:	_pdbx_refine_tls.S[2][1]	- and/or -
	_pdbx_refine_tls.S[2][2]	- and/or -
	_pdbx_refine_tls.S[2][3]
S31: S32: S33:	_pdbx_refine_tls.S[3][1]	- and/or -
	_pdbx_refine_tls.S[3][2]	- and/or -
	_pdbx_refine_tls.S[3][3]
NCS DETAILS
NUMBER OF NCS GROUPS :
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program SHELXL)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : SHELXL	_software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) :	_refine.ls_percent_reflns_obs
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
FIT TO DATA USED IN REFINEMENT (NO CUTOFF).
R VALUE (WORKING + TEST SET, NO CUTOFF) :	_pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) :	_pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) :	_pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_ct_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) :	_refine.ls_number_reflns_all
FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).
R VALUE (WORKING + TEST SET, F>4SIG(F)) :	_pdbx_refine.R_factor_all_4sig_cutoff
R VALUE (WORKING SET, F>4SIG(F)) :	_pdbx_refine.R_factor_obs_4sig_cutoff
FREE R VALUE (F>4SIG(F)) :	_pdbx_refine.free_R_factor_4sig_cutoff
FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) :	_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff
FREE R VALUE TEST SET COUNT (F>4SIG(F)) :	_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff
TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) :	_pdbx_refine.number_reflns_obs_4sig_cutoff
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
MODEL REFINEMENT.
OCCUPANCY SUM OF NON-HYDROGEN ATOMS :	_refine_analyze.occupancy_sum_non_hydrogen
OCCUPANCY SUM OF HYDROGEN ATOMS :	_refine_analyze.occupancy_sum_hydrogen
NUMBER OF DISCRETELY DISORDERED RESIDUES :	_refine_analyze.number_disordered_residues
NUMBER OF LEAST-SQUARES PARAMETERS :	_refine.ls_number_parameters
NUMBER OF RESTRAINTS :	_refine.ls_number_restraints
RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.	_refine_ls_restr.dev_ideal
BOND LENGTHS (A) :	s_bond_d
ANGLE DISTANCES (A) :	s_angle_d
SIMILAR DISTANCES (NO TARGET VALUES) (A) :	s_similar_dist
DISTANCES FROM RESTRAINT PLANES (A) :	s_from_restr_planes
ZERO CHIRAL VOLUMES (A**3) :	s_zero_chiral_vol
NON-ZERO CHIRAL VOLUMES (A**3) :	s_non_zero_chiral_vol
ANTI-BUMPING DISTANCE RESTRAINTS (A) :	s_anti_bump_dis_restr
RIGID-BOND ADP COMPONENTS (A**2) :	s_rigid_bond_adp_cmpnt
SIMILAR ADP COMPONENTS (A**2) :	s_similar_adp_cmpnt
APPROXIMATELY ISOTROPIC ADPS (A**2) :	s_approx_iso_adps
BULK SOLVENT MODELING.
METHOD USED:	_refine.solvent_model_details
STEREOCHEMISTRY TARGET VALUES :	_refine.pdbx_stereochemistry_target_values
SPECIAL CASE:	_refine.pdbx_stereochem_target_val_spec_case
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program TNT)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : TNT	_software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
USING DATA ABOVE SIGMA CUTOFF.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) :	_refine.ls_R_factor_obs
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
USING ALL DATA, NO SIGMA CUTOFF.
R VALUE (WORKING + TEST SET, NO CUTOFF) :	_pdbx_refine.R_factor_all_no_cutoff
R VALUE (WORKING SET, NO CUTOFF) :	_pdbx_refine.R_factor_obs_no_cutoff
FREE R VALUE (NO CUTOFF) :	_pdbx_refine.free_R_factor_no_cutoff
FREE R VALUE TEST SET SIZE (%, NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff
FREE R VALUE TEST SET COUNT (NO CUTOFF) :	_pdbx_refine.free_R_val_test_set_ct_no_cutoff
TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) :	_refine.ls_number_reflns_all
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
WILSON B VALUE (FROM FCALC, A**2) :	_reflns.B_iso_Wilson_estimate
RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT	_refine_ls_restr.dev_ideal	- and/or -
	_refine_ls_restr.weight	- and/or -
	_refine_ls_restr.number
BOND LENGTHS (A) :	t_bond_d
BOND ANGLES (DEGREES) :	t_angle_deg
TORSION ANGLES (DEGREES) :	t_dihedral_angle_d
PSEUDOROTATION ANGLES (DEGREES) :	t_pseud_angle
TRIGONAL CARBON PLANES (A) :	t_trig_c_planes
GENERAL PLANES (A) :	t_gen_planes
ISOTROPIC THERMAL FACTORS (A**2) :	t_it
NON-BONDED CONTACTS (A) :	t_nbd
INCORRECT CHIRAL-CENTERS (COUNT) :	t_incorr_chiral_ct
BULK SOLVENT MODELING.
METHOD USED :	_refine.solvent_model_details
KSOL :	_refine.solvent_model_param_ksol
BSOL :	_refine.solvent_model_param_bsol
RESTRAINT LIBRARIES.
STEREOCHEMISTRY :	_refine.pdbx_stereochemistry_target_values
ISOTROPIC THERMAL FACTOR RESTRAINTS :	_refine.pdbx_isotropic_thermal_model
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 3 (Program BUSTER-TNT)

Remark Field Name	mmCIF Data Item
REFINEMENT.
PROGRAM : BUSTER-TNT	_software.name
AUTHORS :
DATA USED IN REFINEMENT.
RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine.ls_d_res_high
RESOLUTION RANGE LOW (ANGSTROMS) :	_refine.ls_d_res_low
DATA CUTOFF (SIGMA(F)) :	_refine.pdbx_ls_sigma_F
COMPLETENESS FOR RANGE (%) :	_refine.ls_percent_reflns_obs
NUMBER OF REFLECTIONS :	_refine.ls_number_reflns_obs
FIT TO DATA USED IN REFINEMENT.
CROSS-VALIDATION METHOD :	_refine.pdbx_ls_cross_valid_method
FREE R VALUE TEST SET SELECTION :	_refine.pdbx_R_Free_selection_details
R VALUE (WORKING + TEST SET) :	_refine.ls_R_factor_obs
R VALUE (WORKING SET) :	_refine.ls_R_factor_R_work
FREE R VALUE :	_refine.ls_R_factor_R_free
FREE R VALUE TEST SET SIZE (%) :	_refine.ls_percent_reflns_R_free
FREE R VALUE TEST SET COUNT :	_refine.ls_number_reflns_R_free
ESTIMATED ERROR OF FREE R VALUE :	_refine.ls_R_factor_R_free_error
FIT IN THE HIGHEST RESOLUTION BIN.
TOTAL NUMBER OF BINS USED :	_refine_ls_shell.pdbx_total_number_of_bins_used
BIN RESOLUTION RANGE HIGH (ANGSTROMS) :	_refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW (ANGSTROMS) :	_refine_ls_shell.d_res_low
BIN COMPLETENESS (WORKING+TEST) (%) :	_refine_ls_shell.percent_reflns_obs
REFLECTIONS IN BIN (WORKING + TEST SET) :	_refine_ls_shell.number_reflns_all
BIN R VALUE (WORKING + TEST SET) :	_refine_ls_shell.R_factor_all
REFLECTIONS IN BIN (WORKING SET) :	_refine_ls_shell.number_reflns_R_work
BIN R VALUE (WORKING SET) :	_refine_ls_shell.R_factor_R_work
BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free
BIN FREE R VALUE TEST SET SIZE (%) :	_refine_ls_shell.percent_reflns_R_free
BIN FREE R VALUE TEST SET COUNT :	_refine_ls_shell.number_reflns_R_free
ESTIMATED ERROR OF BIN FREE R VALUE :	_refine_ls_shell.R_factor_R_free_error
NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
PROTEIN ATOMS :	_refine_hist.pdbx_number_atoms_protein
NUCLEIC ACID ATOMS :	_refine_hist.pdbx_number_atoms_nucleic_acid
HETEROGEN ATOMS :	_refine_hist.pdbx_number_atoms_ligand
SOLVENT ATOMS :	_refine_hist.number_atoms_solvent
B VALUES.
B VALUE TYPE :	_refine.pdbx_TLS_residual_ADP_flag
FROM WILSON PLOT (A**2) :	_reflns.B_iso_Wilson_estimate
MEAN B VALUE (OVERALL, A**2) :	_refine.B_iso_mean
OVERALL ANISOTROPIC B VALUE.
B11 (A**2) :	_refine.aniso_B[1][1]
B22 (A**2) :	_refine.aniso_B[2][2]
B33 (A**2) :	_refine.aniso_B[3][3]
B12 (A**2) :	_refine.aniso_B[1][2]
B13 (A**2) :	_refine.aniso_B[1][3]
B23 (A**2) :	_refine.aniso_B[2][3]
ESTIMATED COORDINATE ERROR.
ESD FROM LUZZATI PLOT (A) :	_refine_analyze.Luzzati_coordinate_error_obs
DPI (BLOW EQ-10) BASED ON R VALUE (A) :	_refine.pdbx_overall_SU_R_Blow_DPI
DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) :	_refine.pdbx_overall_SU_R_free_Blow_DPI
DPI (CRUICKSHANK) BASED ON R VALUE (A) :	_refine.overall_SU_R_Cruickshank_DPI
DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) :	_refine.pdbx_overall_SU_R_free_Cruickshank_DPI
REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
CORRELATION COEFFICIENTS.
CORRELATION COEFFICIENT FO-FC :	_refine.correlation_coeff_Fo_to_Fc
CORRELATION COEFFICIENT FO-FC FREE :	_refine.correlation_coeff_Fo_to_Fc_free
NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
TERM COUNT WEIGHT FUNCTION.	_refine_ls_restr.number	- and/or -
	_refine_ls_restr.weight	- and/or -
	_refine_ls_restr.pdbx_restraint_function
BOND LENGTHS :	t_bond_d
BOND ANGLES :	t_angle_deg
TORSION ANGLES :	t_dihedral_angle_d
TRIGONAL CARBON PLANES :	t_trig_c_planes
GENERAL PLANES :	t_gen_planes
ISOTROPIC THERMAL FACTORS :	t_it
BAD NON-BONDED CONTACTS :	t_nbd
IMPROPER TORSIONS :	t_improper_torsion
PSEUDOROTATION ANGLES :	t_pseud_angle
CHIRAL IMPROPER TORSION :	t_chiral_improper_torsion
SUM OF OCCUPANCIES :	t_sum_occupancies
UTILITY DISTANCES :	t_utility_distance
UTILITY ANGLES :	t_utility_angle
UTILITY TORSION :	t_utility_torsion
IDEAL-DIST CONTACT TERM :	t_ideal_dist_contact
RMS DEVIATIONS FROM IDEAL VALUES.	_refine_ls_restr.dev_ideal
BOND LENGTHS (A) :	t_bond_d
BOND ANGLES (DEGREES) :	t_angle_deg
PEPTIDE OMEGA TORSION ANGLES (DEGREES) :	t_omega_torsion
OTHER TORSION ANGLES (DEGREES) :	t_other_torsion
TLS DETAILS
NUMBER OF TLS GROUPS :
TLS GROUP :	_pdbx_refine_tls.id
SELECTION:	_pdbx_refine_tls_group.selection_details
ORIGIN FOR THE GROUP (A):	_pdbx_refine_tls.origin_x	- and/or -
	_pdbx_refine_tls.origin_y	- and/or -
	_pdbx_refine_tls.origin_z
T TENSOR
T11: T22:	_pdbx_refine_tls.T[1][1]	- and/or -
	_pdbx_refine_tls.T[2][2]
T33: T12:	_pdbx_refine_tls.T[3][3]	- and/or -
	_pdbx_refine_tls.T[1][2]
T13: T23:	_pdbx_refine_tls.T[1][3]	- and/or -
	_pdbx_refine_tls.T[2][3]
L TENSOR
L11: L22:	_pdbx_refine_tls.L[1][1]	- and/or -
	_pdbx_refine_tls.L[2][2]
L33: L12:	_pdbx_refine_tls.L[3][3]	- and/or -
	_pdbx_refine_tls.L[1][2]
L13: L23:	_pdbx_refine_tls.L[1][3]	- and/or -
	_pdbx_refine_tls.L[2][3]
S TENSOR
S11: S12: S13:	_pdbx_refine_tls.S[1][1]	- and/or -
	_pdbx_refine_tls.S[1][2]	- and/or -
	_pdbx_refine_tls.S[1][3]
S21: S22: S23:	_pdbx_refine_tls.S[2][1]	- and/or -
	_pdbx_refine_tls.S[2][2]	- and/or -
	_pdbx_refine_tls.S[2][3]
S31: S32: S33:	_pdbx_refine_tls.S[3][1]	- and/or -
	_pdbx_refine_tls.S[3][2]	- and/or -
	_pdbx_refine_tls.S[3][3]
OTHER REFINEMENT REMARKS:	_refine.details

PDB record REMARK 200 - X-ray Diffraction Data Collection

Remark Field Name	mmCIF Data Item
EXPERIMENTAL DETAILS
EXPERIMENT TYPE :	_exptl.method
DATE OF DATA COLLECTION :	_diffrn_detector.pdbx_collection_date
TEMPERATURE (KELVIN) :	_diffrn.ambient_temp
PH :	_exptl_crystal_grow.pH	- and/or -
	_exptl_crystal_grow.pdbx_pH_range
NUMBER OF CRYSTALS USED :	_exptl.crystals_number
SYNCHROTRON (Y/N) :	_diffrn_source.pdbx_synchrotron_y_n
RADIATION SOURCE :	_diffrn_source.source
BEAMLINE :	_diffrn_source.pdbx_synchrotron_beamline
X-RAY GENERATOR MODEL :	_diffrn_source.type
MONOCHROMATIC OR LAUE (M/L) :	_diffrn_radiation.pdbx_monochromatic_or_laue_m_l
WAVELENGTH OR RANGE (A) :	_diffrn_source.pdbx_wavelength
MONOCHROMATOR :	_diffrn_radiation.monochromator
OPTICS :	_diffrn_detector.details
DETECTOR TYPE :	_diffrn_detector.detector
DETECTOR MANUFACTURER :	_diffrn_detector.type
INTENSITY-INTEGRATION SOFTWARE :	_computing.pdbx_data_reduction_ii
DATA SCALING SOFTWARE :	_computing.pdbx_data_reduction_ds
NUMBER OF UNIQUE REFLECTIONS :	_reflns.number_obs
RESOLUTION RANGE HIGH (A) :	_reflns.d_resolution_high
RESOLUTION RANGE LOW (A) :	_reflns.d_resolution_low
REJECTION CRITERIA (SIGMA(I)) :	_reflns.observed_criterion_sigma_I
OVERALL.
COMPLETENESS FOR RANGE (%) :	_reflns.percent_possible_obs
DATA REDUNDANCY :	_reflns.pdbx_redundancy
R MERGE (I) :	_reflns.pdbx_Rmerge_I_obs
R SYM (I) :	_reflns.pdbx_Rsym_value
<I/SIGMA(I)> FOR THE DATA SET :	_reflns.pdbx_netI_over_sigmaI
IN THE HIGHEST RESOLUTION SHELL.
HIGHEST RESOLUTION SHELL, RANGE HIGH (A) :	_reflns_shell.d_res_high
HIGHEST RESOLUTION SHELL, RANGE LOW (A) :	_reflns_shell.d_res_low
COMPLETENESS FOR SHELL (%) :	_reflns_shell.percent_possible_all
DATA REDUNDANCY IN SHELL :	_reflns_shell.pdbx_redundancy
R MERGE FOR SHELL (I) :	_reflns_shell.Rmerge_I_obs
R SYM FOR SHELL (I) :	_reflns_shell.pdbx_Rsym_value
<I/SIGMA(I)> FOR SHELL :	_reflns_shell.meanI_over_sigI_obs
DIFFRACTION PROTOCOL:	_diffrn_radiation.pdbx_diffrn_protocol
METHOD USED TO DETERMINE THE STRUCTURE:	_refine.pdbx_method_to_determine_struct
SOFTWARE USED:	_computing.structure_solution
STARTING MODEL:	_refine.pdbx_starting_model
REMARK:	_exptl_crystal.description

PDB record REMARK 210 - NMR Data Collection

Remark Field Name	mmCIF Data Item
EXPERIMENTAL DETAILS
EXPERIMENT TYPE : NMR
TEMPERATURE (KELVIN) :	_pdbx_nmr_exptl_sample_conditions.temperature
PH :	_pdbx_nmr_exptl_sample_conditions.pH
IONIC STRENGTH :	_pdbx_nmr_exptl_sample_conditions.ionic_strength
PRESSURE :	_pdbx_nmr_exptl_sample_conditions.pressure
SAMPLE CONTENTS :	_pdbx_nmr_sample_details.contents
NMR EXPERIMENTS CONDUCTED :	_pdbx_nmr_exptl.type
SPECTROMETER FIELD STRENGTH :	_pdbx_nmr_spectrometer.field_strength
SPECTROMETER MODEL :	_pdbx_nmr_spectrometer.model
SPECTROMETER MANUFACTURER :	_pdbx_nmr_spectrometer.manufacturer
STRUCTURE DETERMINATION.
SOFTWARE USED :	_pdbx_nmr_software.name
METHOD USED :	_pdbx_nmr_refine.method
CONFORMERS, NUMBER CALCULATED :	_pdbx_nmr_ensemble.conformers_calculated_total_number
CONFORMERS, NUMBER SUBMITTED :	_pdbx_nmr_ensemble.conformers_submitted_total_number
CONFORMERS, SELECTION CRITERIA :	_pdbx_nmr_ensemble.conformer_selection_criteria
BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE :	_pdbx_nmr_representative.conformer_id
REMARK:	_pdbx_nmr_details.text

PDB record REMARK 230 - Neutron Diffraction Data Collection

Remark Field Name	mmCIF Data Item
EXPERIMENTAL DETAILS
EXPERIMENT TYPE : NEUTRON DIFFRACTION
DATE OF DATA COLLECTION :	_diffrn_detector.pdbx_collection_date
TEMPERATURE (KELVIN) :	_diffrn.ambient_temp
PH :	_exptl_crystal_grow.pH	- and/or -
	_exptl_crystal_grow.pdbx_pH_range
NUMBER OF CRYSTALS USED :	_exptl.crystals_number
NEUTRON SOURCE :	_diffrn_source.source
BEAMLINE :	_diffrn_source.pdbx_synchrotron_beamline
WAVELENGTH OR RANGE (A) :	_diffrn_source.pdbx_wavelength
MONOCHROMATOR :	_diffrn_radiation.monochromator
OPTICS :	_diffrn_detector.details
DETECTOR TYPE :	_diffrn_detector.detector
DETECTOR MANUFACTURER :	_diffrn_detector.type
INTENSITY-INTEGRATION SOFTWARE :	_computing.pdbx_data_reduction_ii
DATA SCALING SOFTWARE :	_computing.pdbx_data_reduction_ds
NUMBER OF UNIQUE REFLECTIONS :	_reflns.number_obs
RESOLUTION RANGE HIGH (A) :	_reflns.d_resolution_high
RESOLUTION RANGE LOW (A) :	_reflns.d_resolution_low
REJECTION CRITERIA (SIGMA(I)) :	_reflns.observed_criterion_sigma_I
OVERALL.
COMPLETENESS FOR RANGE (%) :	_reflns.percent_possible_obs
DATA REDUNDANCY :	_reflns.pdbx_redundancy
R MERGE (I) :	_reflns.pdbx_Rmerge_I_obs
R SYM (I) :	_reflns.pdbx_Rsym_value
<I/SIGMA(I)> FOR THE DATA SET :	_reflns.pdbx_netI_over_sigmaI
IN THE HIGHEST RESOLUTION SHELL.
HIGHEST RESOLUTION SHELL, RANGE HIGH (A) :	_reflns_shell.d_res_high
HIGHEST RESOLUTION SHELL, RANGE LOW (A) :	_reflns_shell.d_res_low
COMPLETENESS FOR SHELL (%) :	_reflns_shell.percent_possible_all
DATA REDUNDANCY IN SHELL :	_reflns_shell.pdbx_redundancy
R MERGE FOR SHELL (I) :	_reflns_shell.Rmerge_I_obs
R SYM FOR SHELL (I) :	_reflns_shell.pdbx_Rsym_value
<I/SIGMA(I)> FOR SHELL :	_reflns_shell.meanI_over_sigI_obs
METHOD USED TO DETERMINE THE STRUCTURE:	_refine.pdbx_method_to_determine_struct
SOFTWARE USED :	_computing.structure_solution
STARTING MODEL:	_refine.pdbx_starting_model
REMARK:	_exptl_crystal.description

PDB record REMARK 240 - Electron Crystallography Data Collection

Remark Field Name	mmCIF Data Item
EXPERIMENTAL DETAILS
RECONSTRUCTION METHOD :	_em_experiment.reconstruction_method
SAMPLE TYPE :	_em_assembly.aggregation_state
SPECIMEN TYPE :	_em_experiment.specimen_type
DATA ACQUISITION
DATE OF DATA COLLECTION :	_diffrn_detector.pdbx_collection_date
TEMPERATURE (KELVIN) :	_diffrn.ambient_temp
PH :	_exptl_crystal_grow.pH	- and/or -
	_exptl_crystal_grow.pdbx_pH_range
NUMBER OF CRYSTALS USED :	_exptl.crystals_number
MICROSCOPE MODEL :	_em_imaging.microscope_model
DETECTOR TYPE :	_em_detector.type
ACCELERATION VOLTAGE (KV) :	_em_imaging.accelerating_voltage
NUMBER OF UNIQUE REFLECTIONS :	_reflns.number_obs
RESOLUTION RANGE HIGH (A) :	_reflns.d_resolution_high
RESOLUTION RANGE LOW (A) :	_reflns.d_resolution_low
DATA SCALING SOFTWARE :	_computing.pdbx_data_reduction_ds
COMPLETENESS FOR RANGE (%) :	_reflns.percent_possible_obs
DATA REDUNDANCY :	_reflns.pdbx_redundancy
IN THE HIGHEST RESOLUTION SHELL
HIGHEST RESOLUTION SHELL, RANGE HIGH (A) :	_reflns_shell.d_res_high
HIGHEST RESOLUTION SHELL, RANGE LOW (A) :	_reflns_shell.d_res_low
COMPLETENESS FOR SHELL (%) :	_reflns_shell.percent_possible_all
DATA REDUNDANCY IN SHELL :	_reflns_shell.pdbx_redundancy
R MERGE FOR SHELL (I) :	_reflns_shell.Rmerge_I_obs
METHOD USED TO DETERMINE THE STRUCTURE:	_refine.pdbx_method_to_determine_struct
SOFTWARE USED :	_computing.structure_solution
STARTING MODEL :	_refine.pdbx_starting_model

PDB record REMARK 245 - EM Data Collection

Remark Field Name	mmCIF Data Item
EXPERIMENTAL DETAILS
RECONSTRUCTION METHOD :	_em_experiment.reconstruction_method
SPECIMEN TYPE :	_em_experiment.specimen_type
ELECTRON MICROSCOPE SAMPLE
SAMPLE TYPE :	_em_assembly.aggregation_state
PARTICLE TYPE :	_em_single_particle_entity.symmetry_type
NAME OF SAMPLE :	_em_assembly.name
SAMPLE CONCENTRATION (MG ML-1) :	_em_sample_preparation.sample_concentration
SAMPLE SUPPORT DETAILS :	_em_sample_support.details
SAMPLE VITRIFICATION DETAILS :	_em_vitrification.details
SAMPLE BUFFER :	_em_buffer.name
PH :	_em_sample_preparation.ph
SAMPLE DETAILS :	_em_assembly.details
DATA ACQUISITION
DATE OF EXPERIMENT :	_em_imaging.date
NUMBER OF MICROGRAPHS-IMAGES :	_em_image_scans.number_digital_images
TEMPERATURE (KELVIN) :	_em_imaging.temperature
MICROSCOPE MODEL :	_em_imaging.microscope_model
DETECTOR TYPE :	_em_detector.type
MINIMUM DEFOCUS (NM) :	_em_imaging.nominal_defocus_min
MAXIMUM DEFOCUS (NM) :	_em_imaging.nominal_defocus_max
MINIMUM TILT ANGLE (DEGREES) :	_em_imaging.tilt_angle_min
MAXIMUM TILT ANGLE (DEGREES) :	_em_imaging.tilt_angle_max
NOMINAL CS :	_em_imaging.nominal_cs
IMAGING MODE :	_em_imaging.mode
ELECTRON DOSE (ELECTRONS NM**-2) :	_em_imaging.electron_dose
ILLUMINATION MODE :	_em_imaging.illumination_mode
NOMINAL MAGNIFICATION :	_em_imaging.nominal_magnification
CALIBRATED MAGNIFICATION :	_em_imaging.calibrated_magnification
SOURCE :	_em_imaging.electron_source
ACCELERATION VOLTAGE (KV) :	_em_imaging.accelerating_voltage
IMAGING DETAILS :	_em_imaging.details

PDB record REMARK 265 - Solution Scattering Data Collection

Remark Field Name	mmCIF Data Item
EXPERIMENTAL DETAILS
EXPERIMENT TYPE :	_pdbx_soln_scatter.type
DATA ACQUISITION
RADIATION/NEUTRON SOURCE :	_pdbx_soln_scatter.source_type
SYNCHROTRON (Y/N) :	_pdbx_soln_scatter.source_class
BEAMLINE TYPE :	_pdbx_soln_scatter.source_beamline
BEAMLINE INSTRUMENT :	_pdbx_soln_scatter.source_beamline_instrument
DETECTOR TYPE :	_pdbx_soln_scatter.detector_type
DETECTOR MANUFACTURER DETAILS :	_pdbx_soln_scatter.detector_specific
TEMPERATURE (KELVIN) :	_pdbx_soln_scatter.temperature
PH :	_pdbx_soln_scatter.ph
NUMBER OF TIME FRAMES USED :	_pdbx_soln_scatter.num_time_frames
PROTEIN CONCENTRATION RANGE (MG/ML) :	_pdbx_soln_scatter.concentration_range
SAMPLE BUFFER :	_pdbx_soln_scatter.buffer_name
DATA REDUCTION SOFTWARE :	_pdbx_soln_scatter.data_reduction_software_list
GUINIER MEAN RADIUS OF GYRATION (NM) :	_pdbx_soln_scatter.mean_guiner_radius
SIGMA MEAN RADIUS OF GYRATION :	_pdbx_soln_scatter.mean_guiner_radius_esd
R(XS-1) MEAN CROSS SECTIONAL RADII (NM) :	_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration
R(XS-1) SIGMA MEAN CROSS SECTIONAL RADII :	_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd
R(XS-2) MEAN CROSS SECTIONAL RADII (NM) :	_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration
R(XS-2) SIGMA MEAN CROSS SECTIONAL RADII :	_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd
P(R) PROTEIN LENGTH (NM) :	_pdbx_soln_scatter.protein_length
DATA ANALYSIS AND MODEL FITTING:
METHOD USED TO DETERMINE THE STRUCTURE:	_pdbx_soln_scatter_model.method
SOFTWARE USED :	_pdbx_soln_scatter_model.software_list
SOFTWARE AUTHORS :	_pdbx_soln_scatter_model.software_author_list
STARTING MODEL :	_pdbx_soln_scatter_model.entry_fitting_list
CONFORMERS, NUMBER CALCULATED :	_pdbx_soln_scatter_model.num_conformers_calculated
CONFORMERS, NUMBER SUBMITTED :	_pdbx_soln_scatter_model.num_conformers_submitted
CONFORMERS, SELECTION CRITERIA :	_pdbx_soln_scatter_model.conformer_selection_criteria
BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE :	_pdbx_soln_scatter_model.representative_conformer
OTHER DETAILS:	_pdbx_soln_scatter_model.details

PDB record REMARK 280 - Crystallization

Remark Field Name	mmCIF Data Item
CRYSTAL
SOLVENT CONTENT, VS (%):	_exptl_crystal.density_percent_sol
MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA):	_exptl_crystal.density_Matthews
CRYSTALLIZATION CONDITIONS:	_exptl_crystal_grow.pdbx_details

PDB record REMARK 500 - Geometry and Stereochemistry

Remark Field Name	mmCIF Category
CLOSE CONTACTS IN SAME ASYMMETRIC UNIT:	pdbx_validate_close_contact
CLOSE CONTACTS:	pdbx_validate_symm_contact
COVALENT BOND LENGTHS:	pdbx_validate_rmsd_bond
COVALENT BOND ANGLES:	pdbx_validate_rmsd_angle
TORSION ANGLES:	pdbx_validate_torsion
NON-CIS, NON-TRANS:	pdbx_validate_peptide_omega
PLANAR GROUPS:	pdbx_validate_planes
MAIN CHAIN PLANARITY:	pdbx_validate_main_chain_plane
CHIRAL CENTERS:	pdbx_validate_chiral

PDB record REMARK 800 - Site Details

Remark Field Name	mmCIF Data Item
SITE
SITE_IDENTIFIER:	_struct_site.id
EVIDENCE_CODE:	_struct_site.pdbx_evidence_code
SITE_DESCRIPTION:	_struct_site.details

PDB Records DBREF/DBREF1/DBREF2

Field Name	mmCIF Data Item
Section	n.a.
PDB_ID_Code	_struct_ref_seq.pdbx_PDB_id_code
Strand_ID	_struct_ref_seq.pdbx_strand_id
Begin_Residue_Number	_struct_ref_seq.seq_align_beg
Begin_Ins_Code	_struct_ref_seq.pdbx_seq_align_beg_ins_code
End_Residue_Number	_struct_ref_seq.seq_align_end
End_Ins_Code	_struct_ref_seq.pdbx_seq_align_end_ins_code
Database	_struct_ref.db_name
Database_Accession_No	_struct_ref_seq.pdbx_db_accession
Database_ID_Code	_struct_ref.db_code
Database_Begin_Residue_Number	_struct_ref_seq.db_align_beg
Databaes_Begin_Ins_Code	n.a.
Database_End_Residue_Number	_struct_ref_seq.db_align_end
Databaes_End_Ins_Code	n.a.

PDB record SEQADV

Field Name	mmCIF Data Item
Section	n.a.
PDB_ID_Code	_struct_ref_seq_dif.pdbx_pdb_id_code
PDB_Res_Name_In_Conflict	_struct_ref_seq_dif.mon_id
PDB_Strand_ID	_struct_ref_seq_dif.pdbx_pdb_strand_id
PDB_Residue_Number	_struct_ref_seq_dif.seq_num
PDB_Ins_Code	_struct_ref_seq_dif.pdbx_pdb_ins_code
Sequence_Database	_struct_ref_seq_dif.pdbx_seq_db_name
Seq_Database_Accession_No	_struct_ref_seq_dif.pdbx_seq_db_accession_code
Seq_Res_Name	_struct_ref_seq_dif.db_mon_id
Seq_Residue_Number	_struct_ref_seq_dif.pdbx_seq_db_seq_num
Conflict_Comment	_struct_ref_seq_dif.details

PDB record SEQRES

Field Name	mmCIF Data Item
Section	n.a.
Serial_No	n.a.
Strand_ID	_pdbx_poly_seq_scheme.pdb_strand_id
Strand_Length	n.a.
Residue_Name01	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name02	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name03	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name04	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name05	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name06	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name07	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name08	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name09	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name10	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name11	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name12	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id
Residue_Name13	_entity_poly_seq.mon_id	- and/or -
	_pdbx_poly_seq_scheme.mon_id

PDB record MODRES

Field Name	mmCIF Data Item
Section	n.a.
PDB_ID_Code	n.a.
Residue_Name_Used	_pdbx_struct_mod_residue.auth_comp_id
Strand_ID	_pdbx_struct_mod_residue.auth_asym_id
Residue_Number	_pdbx_struct_mod_residue.auth_seq_id
Ins_Code	_pdbx_struct_mod_residue.PDB_ins_code
Standard_Residue_Name	_pdbx_struct_mod_residue.parent_comp_id
Modification_Description	_pdbx_struct_mod_residue.details

PDB record HET

Field Name	mmCIF Data Item
Section	_n.a.
Het_Group_ID	_pdbx_nonpoly_scheme.pdb_mon_id
Het_Strand_ID	_pdbx_nonpoly_scheme.pdb_strand_id
Het_Seq_No	_pdbx_nonpoly_scheme.pdb_seq_num
Het_Ins_Code	_pdbx_nonpoly_scheme.pdb_ins_code
Het_No_Atoms	_n.a.
Het_Text	_n.a.

PDB record HETNAM

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
Het_Group_ID	n.a.
Chemical_Name	_chem_comp.name

PDB record HETSYN

Field Name	mmCIF Data Item
Section	n.a.
Continuation	n.a.
Het_Group_ID	n.a.
Synonyms	_chem_comp.pdbx_synonyms

PDB record FORMUL

Field Name	mmCIF Data Item
Section	n.a.
Formula_Component_No	n.a.
Het_Group_ID	_chem_comp.id
Continuation	n.a.
Formula_MW	_chem_comp.formula_weight
Formula	_chem_comp.formula

PDB record HELIX

Field Name	mmCIF Data Item
Section	_struct_conf.conf_type_id	- and/or -
	_struct_conf_type.id
Serial_No	_struct_conf.id
Helix_id	_struct_conf.pdbx_PDB_helix_id
Beg_NDB_res_name	_struct_conf.beg_auth_comp_id
Beg_NDB_Strand_ID	_struct_conf.beg_auth_asym_id
Beg_NDB_res_num	_struct_conf.beg_auth_seq_id
Beg_NDB_ins_code	_struct_conf.pdbx_beg_PDB_ins_code
End_NDB_res_name	_struct_conf.end_auth_comp_id
End_NDB_Strand_ID	_struct_conf.end_auth_asym_id
End_NDB_res_num	_struct_conf.end_auth_seq_id
End_NDB_ins_code	_struct_conf.pdbx_end_PDB_ins_code
Helix_class	_struct_conf.pdbx_PDB_helix_class
Details	_struct_conf.details
Length	_struct_conf.pdbx_PDB_helix_length

PDB record SHEET

Field Name	mmCIF Data Item
Section	n.a.
Range_id	_pdbx_struct_sheet_hbond.range_id_2	- and/or -
	_struct_sheet_order.range_id_1	- and/or -
	_struct_sheet_order.range_id_2	- and/or -
	_struct_sheet_range.id
Sheet_id	_pdbx_struct_sheet_hbond.sheet_id	- and/or -
	_struct_sheet.id	- and/or -
	_struct_sheet_order.sheet_id	- and/or -
	_struct_sheet_range.sheet_id
Number_of_strands	_struct_sheet.number_strands
Beg_NDB_res_name	_struct_sheet_range.beg_auth_comp_id
Beg_NDB_Strand_ID	_struct_sheet_range.beg_auth_asym_id
Beg_NDB_res_num	_struct_sheet_range.beg_auth_seq_id
Beg_NDB_ins_code	_struct_sheet_range.pdbx_beg_PDB_ins_code
End_NDB_res_name	_struct_sheet_range.end_auth_comp_id
End_NDB_Strand_ID	_struct_sheet_range.end_auth_asym_id
End_NDB_res_num	_struct_sheet_range.end_auth_seq_id
End_NDB_ins_code	_struct_sheet_range.pdbx_end_PDB_ins_code
Sense	_struct_sheet_order.sense
H_bond_cur_str_NDB_atom_id	_pdbx_struct_sheet_hbond.range_2_auth_atom_id
H_bond_cur_str_NDB_res_name	_pdbx_struct_sheet_hbond.range_2_auth_comp_id
H_bond_cur_str_NDB_Strand_ID	_pdbx_struct_sheet_hbond.range_2_auth_asym_id
H_bond_cur_str_NDB_res_num	_pdbx_struct_sheet_hbond.range_2_auth_seq_id
H_bond_cur_str_NDB_ins_code	_pdbx_struct_sheet_hbond.range_2_PDB_ins_code
H_bond_prev_str_NDB_atom_id	_pdbx_struct_sheet_hbond.range_1_auth_atom_id
H_bond_prev_str_NDB_res_name	_pdbx_struct_sheet_hbond.range_1_auth_comp_id
H_bond_prev_str_NDB_Strand_ID	_pdbx_struct_sheet_hbond.range_1_auth_asym_id
H_bond_prev_str_NDB_res_num	_pdbx_struct_sheet_hbond.range_1_auth_seq_id
H_bond_prev_str_NDB_ins_code	_pdbx_struct_sheet_hbond.range_1_PDB_ins_code

PDB record SSBOND

Field Name	mmCIF Data Item
Section	_struct_conn.conn_type_id	- and/or -
	_struct_conn_type.id
Serial_No	_struct_conn.id
NDB_Res_Name_CYS_1	_struct_conn.ptnr1_auth_comp_id
NDB_Strand_ID_CYS_1	_struct_conn.ptnr1_auth_asym_id
NDB_Res_No_CYS_1	_struct_conn.ptnr1_auth_seq_id
NDB_Ins_Code_CYS_1	_struct_conn.pdbx_ptnr1_PDB_ins_code
NDB_Res_Name_CYS_2	_struct_conn.ptnr2_auth_comp_id
NDB_Strand_ID_CYS_2	_struct_conn.ptnr2_auth_asym_id
NDB_Res_No_CYS_2	_struct_conn.ptnr2_auth_seq_id
NDB_Ins_Code_CYS_2	_struct_conn.pdbx_ptnr2_PDB_ins_code
Symmetry_Operator_1	_struct_conn.ptnr1_symmetry
Symmetry_Operator_2	_struct_conn.ptnr2_symmetry
Distance	_struct_conn.pdbx_dist_value

PDB record LINK

Field Name	mmCIF Data Item
Section	_struct_conn.conn_type_id	- and/or -
	_struct_conn_type.id
Atom_Name_1	_struct_conn.ptnr1_label_atom_id
Alt_Loc_1	_struct_conn.pdbx_ptnr1_label_alt_id
Residue_Name_1	_struct_conn.ptnr1_auth_comp_id
Strand_ID_1	_struct_conn.ptnr1_auth_asym_id
Residue_Number_1	_struct_conn.ptnr1_auth_seq_id
Ins_Code_1	_struct_conn.pdbx_ptnr1_PDB_ins_code
Atom_Name_2	_struct_conn.ptnr2_label_atom_id
Alt_Loc_2	_struct_conn.pdbx_ptnr2_label_alt_id
Residue_Name_2	_struct_conn.ptnr2_auth_comp_id
Strand_ID_2	_struct_conn.ptnr2_auth_asym_id
Residue_Number_2	_struct_conn.ptnr2_auth_seq_id
Ins_Code_2	_struct_conn.pdbx_ptnr2_PDB_ins_code
Symmetry_Operator_1	_struct_conn.ptnr1_symmetry
Symmetry_Operator_2	_struct_conn.ptnr2_symmetry
Distance	_struct_conn.pdbx_dist_value

PDB record CISPEP

Field Name	mmCIF Data Item
Section	n.a.
Serial_No	_struct_mon_prot_cis.pdbx_id
Residue_Name_1	_struct_mon_prot_cis.auth_comp_id
Strand_ID_1	_struct_mon_prot_cis.auth_asym_id
Sequence_Number_1	_struct_mon_prot_cis.auth_seq_id
Ins_Code_1	_struct_mon_prot_cis.pdbx_PDB_ins_code
Residue_Name_2	_struct_mon_prot_cis.pdbx_auth_comp_id_2
Strand_ID_2	_struct_mon_prot_cis.pdbx_auth_asym_id_2
Sequence_Number_2	_struct_mon_prot_cis.pdbx_auth_seq_id_2
Ins_Code_2	_struct_mon_prot_cis.pdbx_PDB_ins_code_2
Model_Num	_struct_mon_prot_cis.pdbx_PDB_model_num
Angle	_struct_mon_prot_cis.pdbx_omega_angle

PDB record SITE

Field Name	mmCIF Data Item
Section	n.a.
Serial_No	_struct_site_gen.id
Site_ID	_struct_site_gen.site_id
Residue_No	_struct_site_gen.pdbx_num_res
Residue_Name_1	_struct_site_gen.auth_comp_id
Strand_ID_1	_struct_site_gen.auth_asym_id
Seq_No_1	_struct_site_gen.auth_seq_id
Ins_Code_1	_struct_site_gen.pdbx_auth_ins_code
Residue_Name_2	_struct_site_gen.auth_comp_id
Strand_ID_2	_struct_site_gen.auth_asym_id
Seq_No_2	_struct_site_gen.auth_seq_id
Ins_Code_2	_struct_site_gen.pdbx_auth_ins_code
Residue_Name_3	_struct_site_gen.auth_comp_id
Strand_ID_3	_struct_site_gen.auth_asym_id
Seq_No_3	_struct_site_gen.auth_seq_id
Ins_Code_3	_struct_site_gen.pdbx_auth_ins_code
Residue_Name_4	_struct_site_gen.auth_comp_id
Strand_ID_4	_struct_site_gen.auth_asym_id
Seq_No_4	_struct_site_gen.auth_seq_id
Ins_Code_4	_struct_site_gen.pdbx_auth_ins_code

PDB record CRYST1

Field Name	mmCIF Data Item
Section	n.a.
a	_cell.length_a
b	_cell.length_b
c	_cell.length_c
Alpha	_cell.angle_alpha
Beta	_cell.angle_beta
Gamma	_cell.angle_gamma
Space_Group	_symmetry.space_group_name_H-M
Z	_cell.Z_PDB

PDB record ORIGX

Field Name	mmCIF Data Item
Section	n.a.
X	_database_PDB_matrix.origx[1][1]	- and/or -
	_database_PDB_matrix.origx[2][1]	- and/or -
	_database_PDB_matrix.origx[3][1]
Y	_database_PDB_matrix.origx[1][2]	- and/or -
	_database_PDB_matrix.origx[2][2]	- and/or -
	_database_PDB_matrix.origx[3][2]
Z	_database_PDB_matrix.origx[1][3]	- and/or -
	_database_PDB_matrix.origx[2][3]	- and/or -
	_database_PDB_matrix.origx[3][3]
T	_database_PDB_matrix.origx_vector[1]	- and/or -
	_database_PDB_matrix.origx_vector[2]	- and/or -
	_database_PDB_matrix.origx_vector[3]

PDB record SCALE

Field Name	mmCIF Data Item
Section	n.a.
X	_atom_sites.fract_transf_matrix[1][1]	- and/or -
	_atom_sites.fract_transf_matrix[2][1]	- and/or -
	_atom_sites.fract_transf_matrix[3][1]
Y	_atom_sites.fract_transf_matrix[1][2]	- and/or -
	_atom_sites.fract_transf_matrix[2][2]	- and/or -
	_atom_sites.fract_transf_matrix[3][2]
Z	_atom_sites.fract_transf_matrix[1][3]	- and/or -
	_atom_sites.fract_transf_matrix[2][3]	- and/or -
	_atom_sites.fract_transf_matrix[3][3]
U	_atom_sites.fract_transf_vector[1]	- and/or -
	_atom_sites.fract_transf_vector[2]	- and/or -
	_atom_sites.fract_transf_vector[3]

PDB record MTRIX

Field Name	mmCIF Data Item
Section	n.a.
SerialNo	_struct_ncs_oper.id
X	_struct_ncs_oper.matrix[1][1]	- and/or -
	_struct_ncs_oper.matrix[2][1]	- and/or -
	_struct_ncs_oper.matrix[3][1]
Y	_struct_ncs_oper.matrix[1][2]	- and/or -
	_struct_ncs_oper.matrix[2][2]	- and/or -
	_struct_ncs_oper.matrix[3][2]
Z	_struct_ncs_oper.matrix[1][3]	- and/or -
	_struct_ncs_oper.matrix[2][3]	- and/or -
	_struct_ncs_oper.matrix[3][3]
V	_struct_ncs_oper.vector[1]	- and/or -
	_struct_ncs_oper.vector[2]	- and/or -
	_struct_ncs_oper.vector[3]
IGIVEN	_struct_ncs_oper.code

PDB record MODEL

Field Name	mmCIF Data Item
Section	n.a.
SerialNo	_atom_site.pdbx_PDB_model_num

PDB Records ATOM/HETATM/SIGATM

Field Name	mmCIF Data Item
Section	_atom_site.group_PDB
Serial_No	_atom_site.id
Atom_Name	_atom_site.auth_atom_id
Alt_Loc	_atom_site.label_alt_id
Residue_Name	_atom_site.auth_comp_id
Strand_ID	_atom_site.auth_asym_id
Residue_No	_atom_site.auth_seq_id
Ins_Code	_atom_site.pdbx_PDB_ins_code
X	_atom_site.Cartn_x
Y	_atom_site.Cartn_y
Z	_atom_site.Cartn_z
Occupancy	_atom_site.occupancy
T_Factor	_atom_site.B_iso_or_equiv
Sigma_X	_atom_site.Cartn_x_esd
Sigma_Y	_atom_site.Cartn_y_esd
Sigma_Z	_atom_site.Cartn_z_esd
Sigma_Occupancy	_atom_site.occupancy_esd
Sigma_T_Factor	_atom_site.B_iso_or_equiv_esd
Symbol	_atom_site.type_symbol
Charge	_atom_site.pdbx_formal_charge

PDB Records ANISOU/SIGUIJ

Field Name	mmCIF Data Item
Section	_n.a.
Serial_No	_atom_site_anisotrop.id
Atom_Name	_atom_site_anisotrop.pdbx_auth_atom_id
Alt_Loc	_atom_site_anisotrop.pdbx_label_alt_id
Residue_Name	_atom_site_anisotrop.pdbx_auth_comp_id
Strand_ID	_atom_site_anisotrop.pdbx_auth_asym_id
Residue_No	_atom_site_anisotrop.pdbx_auth_seq_id
Ins_Code	_atom_site_anisotrop.pdbx_PDB_ins_code
U11	_atom_site_anisotrop.U[1][1]
U22	_atom_site_anisotrop.U[2][2]
U33	_atom_site_anisotrop.U[3][3]
U12	_atom_site_anisotrop.U[1][2]
U13	_atom_site_anisotrop.U[1][3]
U23	_atom_site_anisotrop.U[2][3]
Sigma_U11	_atom_site_anisotrop.U[1][1]_esd
Sigma_U22	_atom_site_anisotrop.U[2][2]_esd
Sigma_U33	_atom_site_anisotrop.U[3][3]_esd
Sigma_U12	_atom_site_anisotrop.U[1][2]_esd
Sigma_U13	_atom_site_anisotrop.U[1][3]_esd
Sigma_U23	_atom_site_anisotrop.U[2][3]_esd
Symbol	_atom_site_anisotrop.type_symbol

PDB record CONECT

Field Name	mmCIF Data Item
Section	n.a.
Serial_No	n.a.
Bonded_Atom_1	n.a.
Bonded_Atom_2	n.a.
Bonded_Atom_3	n.a.
Bonded_Atom_4	n.a.
H_Bond_Donor_1	n.a.
H_Bond_Donor_2	n.a.
Salt_Bridge_1	n.a.
H_Bond_Acceptor_1	n.a.
H_Bond_Acceptor_2	n.a.
Salt_Bridge_2	n.a.