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

Data quality metrics extracted from 3u7r.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 3U7R 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 X13
Synchrotron site _diffrn_source.pdbx_synchrotron_site	EMBL/DESY, HAMBURG
Beamline _diffrn_source.pdbx_synchrotron_beamline	X13
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2009-11-05
Detector _diffrn_detector.type	MARMOSAIC 225 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97522, 0.97714, 0.97753
Software
Data collection _software.classification	MAR345 (v.0.10.22)
Data reduction _software.classification	XDS
Data scaling _software.classification	XDS
Phasing _software.classification	Auto-Rickshaw
Refinement _software.classification	REFMAC (5.5.0102)
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}	61.03 89.14 71.28 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97522 0.97714 0.97753 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	19.560	1.436
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.400	1.400
Rmerge	-	-
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	75170	-
<I/σ(I)>	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	76.9	86.0
Multiplicity	-	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3U7R
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2011-10-14
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	19.1 - 1.400 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1601 / 0.1739
Structure solution method _refine.pdbx_method_to_determine_struct	MAD