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

Data quality metrics extracted from 2qor.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 2QOR 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	SSRL BEAMLINE BL9-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2007-06-15
Detector _diffrn_detector.type	MARMOSAIC 300 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97907, 0.97922, 0.91162
Software
Data collection _software.classification	MAR345 (CCD)
Data reduction #1 _software.classification	TRUNCATE (CCP4_5.99; K.S. Wilson and S. French; ccp4@dl.ac.uk)
Data reduction #2 _software.classification	DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data reduction #3 _software.classification	HKL-2000
Data scaling #1 _software.classification	SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling #2 _software.classification	HKL-2000
Phasing _software.classification	SOLVE
Refinement _software.classification	REFMAC (5.2.0019)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 65 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	43.535 43.535 342.800 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97907 0.97922 0.91162 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	42.840	50.000	1.860
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.800	3.880	1.800
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.099	0.075	0.612
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	19333	2258	1806
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	12.10	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.7	99.7	98.2
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	17.2	22.0	9.5
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	2QOR
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-07-20
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	37.5 - 1.800 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2000 / 0.2270
Structure solution method _refine.pdbx_method_to_determine_struct	MAD