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

Data quality metrics extracted from 1vk5.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 1VK5 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 32-ID
Synchrotron site _diffrn_source.pdbx_synchrotron_site	APS
Beamline _diffrn_source.pdbx_synchrotron_beamline	32-ID
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2004-02-27
Detector _diffrn_detector.type	MAR CCD 165 mm
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.96408, 0.97916, 0.97931
Software
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing #1 _software.classification	SOLVE (2.05; 30-Jul-2003; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.05; 29-May-2003; Terwilliger, T. C; terwilliger@LANL.gov)
Model building _software.classification	ARP/wARP (Victor S. Lamzin)
Refinement _software.classification	REFMAC (refmac_5.1.24; 24/04/2001; Murshudov, G.N.; ccp4@dl.ac.uk)
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}	83.450 83.450 60.575 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97900 0.96408 0.97916 0.97931 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	50.000	1.660
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.600	3.450	1.600
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.037	0.021	0.302
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	32231	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	38.61	-	9.30
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.2	99.8	92.2
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	10.9	-	10.4
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	1VK5
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2004-05-06
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	34.3 - 1.604 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1599 / 0.1835
Structure solution method _refine.pdbx_method_to_determine_struct	MAD