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

Data quality metrics extracted from 4i93.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 4I93 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	SLS BEAMLINE X10SA
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X10SA
Temperature [K] _diffrn.ambient_temp	90
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2008-11-29
Detector _diffrn_detector.type	MAR CCD 165 mm
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.971490
Software
Data reduction _software.classification	XDS
Data scaling #1 _software.classification	XSCALE (Wolfgang Kabsch)
Data scaling #2 _software.classification	XDS
Phasing _software.classification	PHENIX
Refinement _software.classification	REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 1 21 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	50.898 77.552 68.147 90.00 105.67 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	0.97967 0.97916 0.97149 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	35.000	35.000	1.600
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.500	16.000	1.500
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.049	0.039	0.268
Rmeas _reflns_shell.pdbx_Rrim_I_all	-	0.027	0.250
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	190	58805
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	79966	94	26194
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	19.20	25.56	6.58
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.0	73.1	97.0
Multiplicity _reflns.pdbx_redundancy	4.2	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4I93
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2012-12-04
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	33.4 - 1.500 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1804 / 0.2078
Structure solution method _refine.pdbx_method_to_determine_struct	MAD