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

Data quality metrics extracted from 3vot.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 3VOT 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	SLS BEAMLINE X06SA
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X06SA
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	PIXEL
Collection date _diffrn_detector.pdbx_collection_date	2008-05-09
Detector _diffrn_detector.type	PSI PILATUS 6M
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97920, 0.97970, 0.97200
Software
Data collection _software.classification	ADSC (Quantum)
Data reduction _software.classification	MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk)
Data scaling _software.classification	SCALA (CCP4_3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk)
Phasing #1 _software.classification	SOLVE (2.13; 24-Feb-2008; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.13; 6-Mar-2008; Thomas C. Terwilliger; terwilliger@lanl.gov)
Refinement _software.classification	REFMAC (refmac_5.6.0117; 24/04/2001; Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	58.09 90.03 154.91 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 0.97920 0.97970 0.97200 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	30.010	30.010	1.900
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.800	5.690	1.800
Rmerge _reflns.pdbx_Rmerge_I_obs	0.129	-	-
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_all	-	14924	54145
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	73218	2614	9864
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	9.71	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	96.4	99.2	90.5
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	5.6	5.7	5.5
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3VOT
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2012-02-08
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.5 - 1.800 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1959 / 0.2407
Structure solution method _refine.pdbx_method_to_determine_struct	MAD