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

Data quality metrics extracted from 4lb8.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 4LB8 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	2013-05-02
Detector _diffrn_detector.type	DECTRIS PILATUS 6M
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.91162,0.9786,0.97805
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (July 4, 2012; Wolfgang Kabsch)
Phasing _software.classification	SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Model building _software.classification	MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement #1 _software.classification	BUSTER-TNT (Gerard Bricogne; buster-develop@GlobalPhasing.com)
Refinement #2 _software.classification	BUSTER (2.10.0)
General information
Spacegroup name _symmetry.space_group_name_H-M	C 2 2 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	64.595 140.829 89.289 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.91162 0.97860 0.97805 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	29.357	29.357	2.580
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.490	5.330	2.490
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.067	0.029	0.634
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	4972	4653
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	14384	2686	2622
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	8.96	22.50	1.20
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	95.2	94.4	94.0
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4LB8
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2013-06-20
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.4 - 2.490 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1804 / 0.2282
Structure solution method _refine.pdbx_method_to_determine_struct	MAD