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

Data quality metrics extracted from 4r7s.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 4R7S 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	SSRL BEAMLINE BL14-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL14-1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2014-05-23
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.95369,0.97937,0.97922
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (Wolfgang Kabsch)
Phasing #1 _software.classification	SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2 _software.classification	SHARP (Eric de La Fortelle; sharp-develop@globalphasing.com)
Phasing #3 _software.classification	SHELXD
Model building _software.classification	MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement #1 _software.classification	BUSTER-TNT (2.10.0; Gerard Bricogne; buster-develop@GlobalPhasing.com)
Refinement #2 _software.classification	BUSTER (2.10.0)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	39.676 72.540 109.341 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.95369 0.97937 0.97922 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	39.676	39.676	2.480
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.390	5.120	2.390
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.077	0.037	0.606
Rmeas _reflns_shell.pdbx_Rrim_I_all	-	0.042	0.680
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	6298	6496
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	13045	1452	1345
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	13.27	30.10	2.40
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.3	99.0	99.9
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4R7S
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2014-08-28
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	39.7 - 2.390 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1896 / 0.2449
Structure solution method _refine.pdbx_method_to_determine_struct	MAD