PDB -> mmCIF Data Item Correspondences

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

Enumeration Field Name	mmCIF Data Item
FRAGMENT	_entity_src_nat.pdbx_fragment
	_entity_src_gen.pdbx_gene_src_fragment	- and/or -
ORGANISM_SCIENTIFIC	_entity_src_nat.pdbx_organism_scientific
	_entity_src_gen.pdbx_gene_src_scientific_name	- and/or -
ORGANISM_COMMON	_entity_src_nat.common_name
	_entity_src_gen.gene_src_common_name	- and/or -
GENUS	_entity_src_nat.genus
	_entity_src_gen.gene_src_genus	- and/or -
SPECIES	_entity_src_nat.species
	_entity_src_gen.gene_src_species	- and/or -
STRAIN	_entity_src_nat.strain
	_entity_src_gen.gene_src_strain	- and/or -
VARIANT	_entity_src_nat.pdbx_variant
	_entity_src_gen.pdbx_gene_src_variant	- and/or -
CELL_LINE	_entity_src_nat.pdbx_cell_line
	_entity_src_gen.pdbx_gene_src_cell_line	- and/or -
ATCC	_entity_src_nat.pdbx_atcc
	_entity_src_gen.pdbx_gene_src_atcc	- and/or -
ORGAN	_entity_src_nat.pdbx_organ
	_entity_src_gen.pdbx_gene_src_organ	- and/or -
TISSUE	_entity_src_nat.tissue
	_entity_src_gen.gene_src_tissue	- and/or -
CELL	_entity_src_nat.pdbx_cell
	_entity_src_gen.pdbx_gene_src_cell	- and/or -
ORGANELLE	_entity_src_nat.pdbx_organelle
	_entity_src_gen.pdbx_gene_src_organelle	- and/or -
SECRETION	_entity_src_nat.pdbx_secretion
CELLULAR_LOCATION	_entity_src_nat.pdbx_cellular_location
	_entity_src_gen.pdbx_gene_src_cellular_location	- and/or -
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_GENUS	_entity_src_gen.host_org_genus
EXPRESSION_SYSTEM_SPECIES	_entity_src_gen.host_org_species
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
	_entity_src_gen.pdbx_description	- and/or -

Remark Field Name	mmCIF Data Item
REMARK 3: Refinement using X-PLOR
REFINEMENT.
PROGRAM : X-PLOR	_computing.structure_refinement
AUTHORS : BRUNGER
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.rcsb_number_atoms_solvent
B VALUES.
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.
BOND LENGTHS (A) :	_refine_ls_restr.dev_ideal
BOND ANGLES (DEGREES) :	_refine_ls_restr.dev_ideal
DIHEDRAL ANGLES (DEGREES) :	_refine_ls_restr.dev_ideal
IMPROPER ANGLES (DEGREES) :	_refine_ls_restr.dev_ideal
ISOTROPIC THERMAL MODEL :	_refine.pdbx_isotropic_thermal_model
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
MAIN-CHAIN BOND (A**2) :	an instance of refine_ls_restr
MAIN-CHAIN ANGLE (A**2) :	an instance of refine_ls_restr
SIDE-CHAIN BOND (A**2) :	an instance of refine_ls_restr
SIDE-CHAIN ANGLE (A**2) :	an instance of refine_ls_restr
NCS MODEL :	_refine_ls_restr_ncs.ncs_model_details
NCS RESTRAINTS. RMS SIGMA/WEIGHT
GROUP POSITIONAL (A) :	an instance of refine_ls_restr_ncs
GROUP B-FACTOR (A**2) :	an instance of refine_ls_restr_ncs
PARAMETER FILE :	an instance of pdbx_xplor_file
TOPOLOGY FILE :	an instance of pdbx_xplor_file
OTHER REFINEMENT REMARKS:	_refine.details

Remark Field Name	mmCIF Data Item
REMARK 3: Refinement using CNS
REFINEMENT.
PROGRAM : CNS	_computing.structure_refinement
AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,
GROS,GROSSE-KUNSTLEVE,JIANG,
KUSZEWSKI,NILGES,PANNU,READ,
RICE,SIMONSON,WARREN
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.rcsb_number_atoms_solvent
B VALUES.
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.
BOND LENGTHS (A) :	_refine_ls_restr.dev_ideal
BOND ANGLES (DEGREES) :	_refine_ls_restr.dev_ideal
DIHEDRAL ANGLES (DEGREES) :	_refine_ls_restr.dev_ideal
IMPROPER ANGLES (DEGREES) :	_refine_ls_restr.dev_ideal
ISOTROPIC THERMAL MODEL :	_refine.pdbx_isotropic_thermal_model
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
MAIN-CHAIN BOND (A**2) :	an instance of refine_ls_restr
MAIN-CHAIN ANGLE (A**2) :	an instance of refine_ls_restr
SIDE-CHAIN BOND (A**2) :	an instance of refine_ls_restr
SIDE-CHAIN ANGLE (A**2) :	an instance of refine_ls_restr
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) :	an instance of refine_ls_restr_ncs
GROUP B-FACTOR (A**2) :	an instance of refine_ls_restr_ncs
PARAMETER FILE :	an instance of pdbx_xplor_file
TOPOLOGY FILE :	an instance of pdbx_xplor_file
OTHER REFINEMENT REMARKS:	_refine.details

Remark Field Name	mmCIF Data Item
REMARK 3: Refinement using NUCLSQ
REFINEMENT.
PROGRAM : NUCLSQ	_computing.structure_refinement
AUTHORS : WESTHOF,DUMAS,MORAS
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.rcsb_number_atoms_solvent
B VALUES.
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
SUGAR-BASE BOND DISTANCE (A) :	an instance of refine_ls_restr
SUGAR-BASE BOND ANGLE DISTANCE (A) :	an instance of refine_ls_restr
PHOSPHATE BONDS DISTANCE (A) :	an instance of refine_ls_restr
PHOSPHATE BOND ANGLE, H-BOND (A) :	an instance of refine_ls_restr
PLANE RESTRAINT (A) :	an instance of refine_ls_restr
CHIRAL-CENTER RESTRAINT (A**3) :	an instance of refine_ls_restr
NON-BONDED CONTACT RESTRAINTS.
SINGLE TORSION CONTACT (A) :	an instance of refine_ls_restr
MULTIPLE TORSION CONTACT (A) :	an instance of refine_ls_restr
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
SUGAR-BASE BONDS (A**2) :	an instance of refine_ls_restr
SUGAR-BASE ANGLES (A**2) :	an instance of refine_ls_restr
PHOSPHATE BONDS (A**2) :	an instance of refine_ls_restr
PHOSPHATE BOND ANGLE, H-BOND (A**2) :	an instance of refine_ls_restr
OTHER REFINEMENT REMARKS:	_refine.details

Remark Field Name	mmCIF Data Item
REMARK 3: Refinement using PROLSQ,
CCP4, PROFFT, GPRLSA, ...
REFINEMENT.
PROGRAM : PROLSQ	_computing.structure_refinement
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.rcsb_number_atoms_solvent
B VALUES.
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
BOND LENGTH (A) :	an instance of refine_ls_restr
ANGLE DISTANCE (A) :	an instance of refine_ls_restr
INTRAPLANAR 1-4 DISTANCE (A) :	an instance of refine_ls_restr
H-BOND OR METAL COORDINATION (A) :	an instance of refine_ls_restr
PLANE RESTRAINT (A) :	an instance of refine_ls_restr
CHIRAL-CENTER RESTRAINT (A**3) :	an instance of refine_ls_restr
NON-BONDED CONTACT RESTRAINTS.
SINGLE TORSION (A) :	an instance of refine_ls_restr
MULTIPLE TORSION (A) :	an instance of refine_ls_restr
H-BOND (X...Y) (A) :	an instance of refine_ls_restr
H-BOND (X-H...Y) (A) :	an instance of refine_ls_restr
CONFORMATIONAL TORSION ANGLE RESTRAINTS.
SPECIFIED (DEGREES) :	an instance of refine_ls_restr
PLANAR (DEGREES) :	an instance of refine_ls_restr
STAGGERED (DEGREES) :	an instance of refine_ls_restr
TRANSVERSE (DEGREES) :	an instance of refine_ls_restr
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
MAIN-CHAIN BOND (A**2) :	an instance of refine_ls_restr
MAIN-CHAIN ANGLE (A**2) :	an instance of refine_ls_restr
SIDE-CHAIN BOND (A**2) :	an instance of refine_ls_restr
SIDE-CHAIN ANGLE (A**2) :	an instance of refine_ls_restr
OTHER REFINEMENT REMARKS:	_refine.details

Remark Field Name	mmCIF Data Item
REMARK 3: Refinement using REFMAC
REFINEMENT.
PROGRAM : REFMAC	_computing.structure_refinement
AUTHORS : MURSHUDOV,VAGIN,DODSON
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.rcsb_number_atoms_solvent
B VALUES.
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.rcsb_overall_esu_r
ESU BASED ON FREE R VALUE (A):	_refine.pdbx_overall_esu_r_free
ESU BASED ON MAXIMUM LIKELIHOOD (A):	_refine.ebi_overall_esu_ml
ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):	_refine.ebi_overall_esu_b
RMS DEVIATIONS FROM IDEAL VALUES.
DISTANCE RESTRAINTS. RMS SIGMA
BOND LENGTH (A) :	an instance of refine_ls_restr
ANGLE DISTANCE (A) :	an instance of refine_ls_restr
INTRAPLANAR 1-4 DISTANCE (A) :	an instance of refine_ls_restr
H-BOND OR METAL COORDINATION (A) :	an instance of refine_ls_restr
PLANE RESTRAINT (A) :	an instance of refine_ls_restr
CHIRAL-CENTER RESTRAINT (A**3) :	an instance of refine_ls_restr
NON-BONDED CONTACT RESTRAINTS.
SINGLE TORSION (A) :	an instance of refine_ls_restr
MULTIPLE TORSION (A) :	an instance of refine_ls_restr
H-BOND (X...Y) (A) :	an instance of refine_ls_restr
H-BOND (X-H...Y) (A) :	an instance of refine_ls_restr
CONFORMATIONAL TORSION ANGLE RESTRAINTS.
SPECIFIED (DEGREES) :	an instance of refine_ls_restr
PLANAR (DEGREES) :	an instance of refine_ls_restr
STAGGERED (DEGREES) :	an instance of refine_ls_restr
TRANSVERSE (DEGREES) :	an instance of refine_ls_restr
ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
MAIN-CHAIN BOND (A**2) :	an instance of refine_ls_restr
MAIN-CHAIN ANGLE (A**2) :	an instance of refine_ls_restr
SIDE-CHAIN BOND (A**2) :	an instance of refine_ls_restr
SIDE-CHAIN ANGLE (A**2) :	an instance of refine_ls_restr
OTHER REFINEMENT REMARKS:	_refine.details

Remark Field Name	mmCIF Data Item
REMARK 3: Refinement using REFMAC 5.XXX
REFINEMENT.
PROGRAM : REFMAC	_computing.structure_refinement
AUTHORS : MURSHUDOV,VAGIN,DODSON
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 :	_refine_ls_shell.d_res_high
BIN RESOLUTION RANGE LOW :	_refine_ls_shell.d_res_low
REFLECTION 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 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.
ALL ATOMS :
B VALUES.
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.rcsb_overall_esu_r
ESU BASED ON FREE R VALUE (A):	_refine.pdbx_overall_esu_r_free
ESU BASED ON MAXIMUM LIKELIHOOD (A):	_refine.ebi_overall_esu_ml
ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2):	_refine.ebi_overall_esu_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
BOND LENGTHS REFINED ATOMS (A):	an instance of refine_ls_restr
BOND LENGTHS OTHERS (A):	an instance of refine_ls_restr
BOND ANGLES REFINED ATOMS (DEGREES):	an instance of refine_ls_restr
BOND ANGLES OTHERS (DEGREES):	an instance of refine_ls_restr
TORSION ANGLES, PERIOD 1 (DEGREES):	an instance of refine_ls_restr
TORSION ANGLES, PERIOD 2 (DEGREES):	an instance of refine_ls_restr
TORSION ANGLES, PERIOD 3 (DEGREES):	an instance of refine_ls_restr
TORSION ANGLES, PERIOD 4 (DEGREES):	an instance of refine_ls_restr
CHIRAL-CENTER RESTRAINTS (A**3):	an instance of refine_ls_restr
GENERAL PLANES REFINED ATOMS (A):	an instance of refine_ls_restr
GENERAL PLANES OTHERS (A):	an instance of refine_ls_restr
NON-BONDED CONTACTS REFINED ATOMS (A):	an instance of refine_ls_restr
NON-BONDED CONTACTS OTHERS (A):	an instance of refine_ls_restr
NON-BONDED TORSION REFINED ATOMS (A):	an instance of refine_ls_restr
NON-BONDED TORSION OTHERS (A):	an instance of refine_ls_restr
H-BOND (X...Y) REFINED ATOMS (A):	an instance of refine_ls_restr
H-BOND (X...Y) OTHERS (A):	an instance of refine_ls_restr
POTENTIAL METAL-ION REFINED ATOMS (A):	an instance of refine_ls_restr
POTENTIAL METAL-ION OTHERS (A):	an instance of refine_ls_restr
SYMMETRY VDW REFINED ATOMS (A):	an instance of refine_ls_restr
SYMMETRY VDW OTHERS (A):	an instance of refine_ls_restr
SYMMETRY H-BOND REFINED ATOMS (A):	an instance of refine_ls_restr
SYMMETRY H-BOND OTHERS (A):	an instance of refine_ls_restr
ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
MAIN-CHAIN BOND REFINED ATOMS (A**2):	an instance of refine_ls_restr
MAIN-CHAIN ANGLE REFINED ATOMS (A**2):	an instance of refine_ls_restr
SIDE-CHAIN BOND REFINED ATOMS (A**2):	an instance of refine_ls_restr
SIDE-CHAIN ANGLE REFINED ATOMS (A**2):	an instance of refine_ls_restr
ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
RIGID-BOND RESTRAINTS (A**2):	an instance of refine_ls_restr
SPHERICITY; FREE ATOMS (A**2):	an instance of refine_ls_restr
SPHERICITY; BONDED ATOMS (A**2):	an instance of refine_ls_restr
NCS RESTRAINTS STATISTICS
NUMBER OF DIFFERENT NCS GROUPS :
NCS GROUP NUMBER :	_struct_ncs_dom.id
CHAIN NAMES :	_struct_ncs_dom.details
NUMBER OF COMPONENTS NCS GROUP :
COMPONENT C SSSEQI TO C SSSEQI CODE
	an instance of ccp4_struct_ncs_dom_lim
GROUP CHAIN COUNT RMS WEIGHT
TIGHT POSITIONAL (A):	an instance of
MEDIUM POSITIONAL (A):	an instance of
LOOSE POSITIONAL (A):	an instance of
TIGHT THERMAL (A**2):	an instance of
MEDIUM THERMAL (A**2):	an instance of
LOOSE THERMAL (A**2):	an instance of
TLS DETAILS
NUMBER OF TLS GROUPS :
TLS GROUP :	_pdbx_refine_tls.id
NUMBER OF COMPONENTS GROUP :
COMPONENTS C SSSEQI TO C SSSEQI
RESIDUE RANGE :	an instance of pdbx_refine_tls_group
ORIGIN FOR THE GROUP (A):	an instance of pdbx_refine_tls
T TENSOR
T11: T22:	an instance of pdbx_refine_tls
T33: T12:	an instance of pdbx_refine_tls
T13: T23:	an instance of pdbx_refine_tls
L TENSOR
L11: L22:	an instance of pdbx_refine_tls
L33: L12:	an instance of pdbx_refine_tls
L13: L23:	an instance of pdbx_refine_tls
S TENSOR
S11: S12: S13:	an instance of pdbx_refine_tls
S21: S22: S23:	an instance of pdbx_refine_tls
S31: S32: S33:	an instance of pdbx_refine_tls
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

Remark Field Name	mmCIF Data Item
REMARK 3: Refinement using SHELXL
REFINEMENT.
PROGRAM : SHELXL	_computing.structure_refinement
AUTHORS : G.M.SHELDRICK
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.rcsb_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.
BOND LENGTHS (A) :	_refine_ls_restr.dev_ideal
ANGLE DISTANCES (A) :	_refine_ls_restr.dev_ideal
SIMILAR DISTANCES (NO TARGET VALUES) (A) :	_refine_ls_restr.dev_ideal
DISTANCES FROM RESTRAINT PLANES (A) :	_refine_ls_restr.dev_ideal
ZERO CHIRAL VOLUMES (A**3) :	_refine_ls_restr.dev_ideal
NON-ZERO CHIRAL VOLUMES (A**3) :	_refine_ls_restr.dev_ideal
ANTI-BUMPING DISTANCE RESTRAINTS (A) :	_refine_ls_restr.dev_ideal
RIGID-BOND ADP COMPONENTS (A**2) :	_refine_ls_restr.dev_ideal
SIMILAR ADP COMPONENTS (A**2) :	_refine_ls_restr.dev_ideal
APPROXIMATELY ISOTROPIC ADPS (A**2) :	_refine_ls_restr.dev_ideal
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

Remark Field Name	mmCIF Data Item
REMARK 3: Refinement using TNT
REFINEMENT.
PROGRAM : TNT	_computing.structure_refinement
AUTHORS : TRONRUD,TEN EYCK,MATTHEWS
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.rcsb_number_atoms_solvent
WILSON B VALUE (FROM FCALC, A**2) :	_reflns.b_iso_wilson_estimate
RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT
BOND LENGTHS (A) :	an instance of refine_ls_restr
BOND ANGLES (DEGREES) :	an instance of refine_ls_restr
TORSION ANGLES (DEGREES) :	an instance of refine_ls_restr
PSEUDOROTATION ANGLES (DEGREES) :	an instance of refine_ls_restr
TRIGONAL CARBON PLANES (A) :	an instance of refine_ls_restr
GENERAL PLANES (A) :	an instance of refine_ls_restr
ISOTROPIC THERMAL FACTORS (A**2) :	an instance of refine_ls_restr
NON-BONDED CONTACTS (A) :	an instance of refine_ls_restr
INCORRECT CHIRAL-CENTERS (COUNT) :	_refine_ls_restr.dev_ideal
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

Remark Field Name	mmCIF Data Item
REMARK 200, X-ray Diffraction Experimental Details
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
NUMBER OF CRYSTALS USED :	_exptl.crystals_number

SYNCHROTRON (Y/N) :	_diffrn_source.ndb_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_radiation.pdbx_wavelength
MONOCHROMATOR :	_diffrn_radiation.monochromator
OPTICS :	_diffrn_detector.details

DETECTOR TYPE :	_diffrn_detector.detector
DETECTOR MANUFACTURER :	_diffrn_detector.type
INTENSITY-INTEGRATION SOFTWARE :	_computing.data_collection
DATA SCALING SOFTWARE :	_computing.data_reduction

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
FOR THE DATA SET :	_reflns.pdbx_neti_over_av_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
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

Remark Field Name	mmCIF Data Item
REMARK 280, Crystal
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