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

Data quality metrics extracted from 3a0w.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 3A0W 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	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2006-05-30
Detector _diffrn_detector.type	RIGAKU JUPITER 210
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.0072, 1.0090, 0.9900
Software
Data collection _software.classification	SPACE
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	HKL-2000
Phasing _software.classification	SHARP
Refinement _software.classification	REFMAC (5.2.0019; Garib N. Murshudov; garib@ysbl.york.ac.uk)
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}	59.092 61.148 90.287 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00720 1.00900 0.99000 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	20.000	1.750
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.690	1.690
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.069	0.305
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	36504	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	25.40	4.70
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	97.5	93.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	4.0	3.0
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3A0W
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2009-03-24
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	20.0 - 1.690 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2130 / 0.2400
Structure solution method _refine.pdbx_method_to_determine_struct	MAD