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

Data quality metrics extracted from 4fvs.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 4FVS 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 BL9-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2012-05-03
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9785,0.9792,0.91162
Software
Data reduction _software.classification	MOSFLM
Data scaling _software.classification	SCALA (3.3.20; Phil Evans; pre@mrc-lmb.cam.ac.uk)
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 (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 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	140.86 154.51 72.64 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97850 0.97920 0.91162 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	29.830	29.830	2.770
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.700	12.070	2.700
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs	0.079	0.036	0.664
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_all	-	1697	11871
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	44235	519	3214
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	10.60	17.90	1.10
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.8	91.5	99.9
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.7	3.3	3.7
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4FVS
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2012-06-29
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.8 - 2.700 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1872 / 0.2243
Structure solution method _refine.pdbx_method_to_determine_struct	MAD