Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 1wq7.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 1WQ7 at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	MAD
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	SPRING-8 BEAMLINE BL26B1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SPring-8
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL26B1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	2004-02-14
Detector _diffrn_detector.type	RIGAKU RAXIS V
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.0, 0.97934, 0.97972, 0.9650
Software
Data collection _software.classification	HKL-2000
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	SOLVE
Refinement _software.classification	CNS (1.1)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 1 21 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	38.601 78.264 70.147 90.00 101.48 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 0.97934 0.97972 0.96500 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	40.000	1.660
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.600	1.600
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.061	0.371
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	50181	4689
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	13.40	3.74
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	93.1	87.9
Multiplicity _reflns.pdbx_redundancy	3.5	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1WQ7
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2004-09-23
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	39.1 - 1.600 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2160 / 0.2420
Structure solution method _refine.pdbx_method_to_determine_struct	MAD