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

Data quality metrics extracted from 4ixq.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 4IXQ 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	FREE ELECTRON LASER The general class of the radiation source.
Source details _diffrn_source.type	SLAC LCLS BEAMLINE CXI The make, model or name of the source of radiation.
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SLAC LCLS Synchrotron site.
Beamline _diffrn_source.pdbx_synchrotron_beamline	CXI Synchrotron beamline.
Temperature [K] _diffrn.ambient_temp	298 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	2011-12-04 The date of data collection.
Detector _diffrn_detector.type	Cornell-SLAC Pixel Array Detector (CSPAD) The make, model or name of the detector device used.
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.2967, 1.7546 Comma separated list of wavelengths or wavelength range.
Software
Data reduction _software.classification	cctbx.xfel The classification of the program according to its major function.
Phasing _software.classification	PHASER The classification of the program according to its major function.
Refinement _software.classification	PHENIX (phenix.refine: dev_1265) The classification of the program according to its major function.
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 21 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}	131.864 Unit-cell length a corresponding to the structure reported in angstroms. 227.511 Unit-cell length b corresponding to the structure reported in angstroms. 307.219 Unit-cell length c corresponding to the structure reported in angstroms. 90.0 Unit-cell angle alpha of the reported structure in degrees. 90.0 Unit-cell angle beta of the reported structure in degrees. 90.0 Unit-cell angle gamma of the reported structure in degrees.
Wavelength _diffrn_radiation_wavelength.wavelength	1.29670 The radiation wavelength in angstroms. 1.75460 The radiation wavelength in angstroms. Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	82.940 The largest value in angstroms for the interplanar spacings for the reflection data. This is called the lowest resolution.	82.940 The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution.	5.930 The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution.
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	5.700 The smallest value in angstroms for the interplanar spacings for the reflection data. This is called the highest resolution.	11.850 The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution.	5.700 The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution.
Rmerge	-	-	-
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	27220 The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see _reflns.observed_criterion). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used.	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	26.50 The mean of the ratio of the intensities to their standard uncertainties, <I/sigma(I)>.	-	3.30 The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell.
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.3 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.	100.0 The percentage of geometrically possible reflections represented by all reflections measured for this shell.	86.0 The percentage of geometrically possible reflections represented by all reflections measured for this shell.
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	54.2 Overall redundancy for this data set.	-	3.5 Redundancy for the current shell.
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4IXQ
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2013-01-27
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	82.9 - 5.700 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2770 / 0.3142
Structure solution method _refine.pdbx_method_to_determine_struct	MOLECULAR REPLACEMENT
Starting model (for MR) _refine.pdbx_starting_model	PDB ENTRY 3BZ1