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

Data quality metrics extracted from 4goq.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 4GOQ 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 BL11-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL11-1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	PIXEL
Collection date _diffrn_detector.pdbx_collection_date	2012-06-28
Detector _diffrn_detector.type	DECTRIS PILATUS 6M
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97849,0.91837,0.97898
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (March 15, 2012; 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 31 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	59.73 59.73 323.01 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97849 0.91837 0.97898 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	49.262	49.260	1.940
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.870	4.020	1.870
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.075	0.032	0.902
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	36927	37710
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	56900	6150	5785
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	16.30	45.80	2.27
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.7	99.2	99.5
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	6.5	-	6.5
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4GOQ
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2012-08-20
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	49.3 - 1.870 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1803 / 0.2106
Structure solution method _refine.pdbx_method_to_determine_struct	MAD