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

Data quality metrics extracted from 1r7a.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 1R7A 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	BESSY BEAMLINE 14.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	BESSY
Beamline _diffrn_source.pdbx_synchrotron_beamline	14.2
Temperature [K] _diffrn.ambient_temp	120
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2003-06-26
Detector _diffrn_detector.type	MARRESEARCH
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.918
Software
Data reduction _software.classification	MOSFLM
Data scaling _software.classification	CCP4 (SCALA)
Phasing _software.classification	SHARP
Refinement _software.classification	CNS (1.1)
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}	55.040 123.360 151.481 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.54200 0.99600 0.91800 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	23.300	1.660
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.580	1.580
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.109	0.530
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	138899	17475
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	4.30	0.90
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	97.8	97.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.7	3.2
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1R7A
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2003-10-21
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	19.9 - 1.770 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1640 / 0.1950
Structure solution method _refine.pdbx_method_to_determine_struct	SIRAS