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

Data quality metrics extracted from 2qa7.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 2QA7 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	ALS BEAMLINE 4.2.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ALS
Beamline _diffrn_source.pdbx_synchrotron_beamline	4.2.2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2007-02-07
Detector _diffrn_detector.type	NOIR-1
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.96407, 0.97907, 0.97892
Software
Data collection _software.classification	CrystalClear
Data reduction _software.classification	d*TREK
Data scaling _software.classification	d*TREK (9.7LDz; Jan 16 2007; Pflugrath, J.W.; jwp@RigakuMSC.com)
Phasing #1 _software.classification	RESOLVE (2.03; 10-Aug-2002; Terwilliger, T. C; terwilliger@LANL.gov)
Phasing #2 _software.classification	SOLVE
Refinement _software.classification	CNS (Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 43
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	72.9 72.9 106.5 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.96407 0.97907 0.97892 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	46.390	2.800
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.700	2.700
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.093	0.488
Rmeas	-	-
Rpim	-	-
Total number of observations _reflns_shell.number_measured_all	-	10273
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	15320	1523
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	10.30	2.90
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.8	99.9
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	7.1	6.7
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	2QA7
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-06-14
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	30.0 - 2.800 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2650 / 0.3240
Structure solution method _refine.pdbx_method_to_determine_struct	MAD
Starting model _refine.pdbx_starting_model	none