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

Data quality metrics extracted from 3bjr.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 3BJR 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	APS BEAMLINE 23-ID-D
Synchrotron site _diffrn_source.pdbx_synchrotron_site	APS
Beamline _diffrn_source.pdbx_synchrotron_beamline	23-ID-D
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2007-10-26
Detector _diffrn_detector.type	MARMOSAIC 300 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.91840, 0.97939, 0.97953
Software
Data collection _software.classification	MAR345 (CCD)
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (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	REFMAC (5.2.0019; Murshudov, G.N.; ccp4@dl.ac.uk)
Refinement #2 _software.classification	PHENIX (P.D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 32 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	93.62 93.62 99.57 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.91840 0.97939 0.97953 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	29.285	29.285	2.160
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.090	4.490	2.090
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.084	0.042	0.610
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	22122	16187
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	29521	5795	4554
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	8.84	20.50	2.20
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	97.0	98.7	83.2
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3BJR
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-12-04
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.3 - 2.090 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1750 / 0.1920
Structure solution method _refine.pdbx_method_to_determine_struct	MAD