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

Data quality metrics extracted from 1vmf.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 1VMF 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	CCD
Collection date _diffrn_detector.pdbx_collection_date	2004-08-27
Detector _diffrn_detector.type	ADSC
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97957,0.979694,1.019859
Software
Data reduction _software.classification	XDS
Data scaling #1 _software.classification	XDS
Data scaling #2 _software.classification	SCALA (5.0))
Data scaling #3 _software.classification	CCP4 (SCALA)
Phasing #1 _software.classification	SHARP
Phasing #2 _software.classification	SHELX
Model building _software.classification	SHELX
Refinement _software.classification	REFMAC (5.2.0005)
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}	57.601 58.951 134.964 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.98008 0.97957 0.97969 1.01986 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	29.480	1.540
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.460	1.460
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.059	0.742
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	78750	10604
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	16.50	2.40
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	97.9	92.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	5.6	3.7
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1VMF
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2004-09-23
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.5 - 1.460 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1483 / 0.1748
Structure solution method _refine.pdbx_method_to_determine_struct	MAD