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

Data quality metrics extracted from 2q2r.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 2Q2R 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	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site _diffrn_source.pdbx_synchrotron_site	EMBL/DESY, HAMBURG
Beamline _diffrn_source.pdbx_synchrotron_beamline	X11
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	2006-02-25
Detector _diffrn_detector.type	MAR scanner 180 mm plate
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.8140, 0.9776, 0.9769, 0.9732
Software
Data collection _software.classification	HKL-2000
Data reduction _software.classification	DENZO
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	SHARP
Refinement _software.classification	REFMAC (5.2.0019)
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}	107.937 125.697 65.112 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.81400 0.97760 0.97690 0.97320 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	30.000	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	0.103	0.898
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	52608	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	18.10	2.00
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.8	98.5
Multiplicity _reflns.pdbx_redundancy	6.8	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	2Q2R
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-05-29
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.5 - 2.100 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1939 / 0.2581
Structure solution method _refine.pdbx_method_to_determine_struct	MAD