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

Data quality metrics extracted from 3s93.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 3S93 at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SINGLE WAVELENGTH
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	CLSI BEAMLINE 08ID-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	CLSI
Beamline _diffrn_source.pdbx_synchrotron_beamline	08ID-1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2011-05-25
Detector _diffrn_detector.type	MAR 300
Software
Data scaling _software.classification	XSCALE (Wolfgang Kabsch)
Phasing #1 _software.classification	SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (Thomas C. Terwilliger; terwilliger@lanl.gov)
Refinement #1 _software.classification	BUSTER-TNT (BUSTER 2.8.0; Gerard Bricogne; buster-develop@GlobalPhasing.com)
Refinement #2 _software.classification	BUSTER (2.8.0)
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}	42.94 43.33 126.60 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.54180 0.97700 0.97949 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	30.000	2.340
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.280	2.280
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.038	0.791
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	10833	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	33.80	2.80
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	94.8	76.9
Multiplicity	-	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3S93
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2011-05-31
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	27.5 - 2.280 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2450 / 0.2710
Structure solution method _refine.pdbx_method_to_determine_struct	SAD