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

Data quality metrics extracted from 5wsh.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 5WSH at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION The method used in the experiment.
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SINGLE WAVELENGTH SINGLE WAVELENGTH, LAUE, or MAD.
Source type _diffrn_source.source	SYNCHROTRON The general class of the radiation source.
Source details _diffrn_source.type	SSRF BEAMLINE BL17U The make, model or name of the source of radiation.
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRF Synchrotron site.
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL17U Synchrotron beamline.
Temperature [K] _diffrn.ambient_temp	100 The mean temperature in kelvins at which the intensities were measured.
Detector technology _diffrn_detector.detector	PIXEL The general class of the radiation detector.
Collection date _diffrn_detector.pdbx_collection_date	2011-03-06 The date of data collection.
Detector _diffrn_detector.type	SDMS The make, model or name of the detector device used.
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.0 Comma separated list of wavelengths or wavelength range.
Software
Data reduction _software.classification	CNS The classification of the program according to its major function.
Data scaling _software.classification	CNS The classification of the program according to its major function.
Phasing _software.classification	CNS The classification of the program according to its major function.
Refinement _software.classification	PHENIX (1.9_1692) The classification of the program according to its major function.
General information
Spacegroup name _symmetry.space_group_name_H-M	C 1 2 1 Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used, always supply the FULL symbol from International Tables for Crystallography Vol. A (2002) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol, specify the _symmetry_equiv.pos_as_xyz or _symmetry.space_group_name_Hall data items as well. Leave spaces between symbols referring to different axes.
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	112.159 Unit-cell length a corresponding to the structure reported in angstroms. 78.675 Unit-cell length b corresponding to the structure reported in angstroms. 60.295 Unit-cell length c corresponding to the structure reported in angstroms. 90.00 Unit-cell angle alpha of the reported structure in degrees. 96.93 Unit-cell angle beta of the reported structure in degrees. 90.00 Unit-cell angle gamma of the reported structure in degrees.
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 The radiation wavelength in angstroms. Å

Data quality metrics	Overall
Low resolution limit [Å] _reflns.d_resolution_low	50.000 The largest value in angstroms for the interplanar spacings for the reflection data. This is called the lowest resolution.
High resolution limit [Å] _reflns.d_resolution_high	2.000 The smallest value in angstroms for the interplanar spacings for the reflection data. This is called the highest resolution.
Rmerge	-
Rmeas	-
Rpim	-
Total number of observations	-
Total number unique	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	22.61 The mean of the ratio of the intensities to their standard uncertainties, <I/sigma(I)>.
Completeness [%] _reflns.percent_possible_obs	99.7 The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion.
Multiplicity _reflns.pdbx_redundancy	5.3 Overall redundancy for this data set.
CC(1/2)	-

Refinement
PDB entry ID _entry.id	5WSH
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2016-12-07
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	28.0 - 2.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1615 / 0.1962