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

Data quality metrics extracted from 4wfl.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 4WFL 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	ESRF BEAMLINE ID23-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ESRF
Beamline _diffrn_source.pdbx_synchrotron_beamline	ID23-1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	PIXEL
Collection date _diffrn_detector.pdbx_collection_date	2013-09-27
Detector _diffrn_detector.type	DECTRIS PILATUS 6M-F
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.60549, 1.60489, 1.03321
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	Aimless
Phasing _software.classification	PHENIX
Refinement _software.classification	PHENIX (phenix.refine: 1.8.4_1496)
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}	62.466 68.283 82.991 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.60549 1.60489 1.03321 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	46.090	2.590
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.490	2.490
Rmerge	-	-
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	12953	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	12.00	2.00
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.9	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	10.5	10.8
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	4WFL
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2014-09-15
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	41.5 - 2.490 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1797 / 0.2090
Structure solution method _refine.pdbx_method_to_determine_struct	SAD