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

Data quality metrics extracted from 3gfi.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 3GFI 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	SPRING-8 BEAMLINE BL26B1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SPring-8
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL26B1
Temperature [K] _diffrn.ambient_temp	180
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2008-11-27
Detector _diffrn_detector.type	RIGAKU JUPITER 210
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97896, 0.97930, 1.000
Software
Data collection _software.classification	CrystalClear
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	HKL-2000
Phasing _software.classification	SOLVE
Refinement _software.classification	CNS (1.1; Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name _symmetry.space_group_name_H-M	C 2 2 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	94.44 106.73 82.26 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97896 0.97930 1.00000 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	40.000	2.180
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.100	2.100
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.067	0.281
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	24231	2372
<I/σ(I)>	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.0	98.6
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	9.6	9.8
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3GFI
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2009-02-26
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	19.8 - 2.100 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2340 / 0.2800