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

Data quality metrics extracted from 2d5w.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 2D5W 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	SPRING-8 BEAMLINE BL41XU
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SPring-8
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL41XU
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2004-10-04
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.900
Software
Data collection _software.classification	HKL-2000
Data reduction #1 _software.classification	TRUNCATE
Data reduction #2 _software.classification	HKL-2000
Data scaling _software.classification	CCP4 (TRUNCATE)
Phasing _software.classification	SOLVE
Refinement _software.classification	CNS (1.1)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	100.6 109.2 114.6 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.90000 0.97880 0.97930 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	1.290
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.250	1.250
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.095	0.412
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	346050	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	31.00	6.30
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	100.0	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	10.1	6.7
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	2D5W
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2005-11-07
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	15.0 - 1.300 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1860 / 0.1960
Structure solution method _refine.pdbx_method_to_determine_struct	MAD