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

Data quality metrics extracted from 2ewr.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 2EWR 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	APS BEAMLINE 23-ID-D
Synchrotron site _diffrn_source.pdbx_synchrotron_site	APS
Beamline _diffrn_source.pdbx_synchrotron_beamline	23-ID-D
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2005-08-04
Detector _diffrn_detector.type	MARMOSAIC 300 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.95372, 0.97960, 0.97942
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (Wolfgang Kabsch)
Phasing _software.classification	SOLVE
Refinement _software.classification	REFMAC (5.2.0005; Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	32.56 36.21 39.28 74.11 86.38 79.69
Wavelength _diffrn_radiation_wavelength.wavelength	0.95372 0.97960 0.97942 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	29.643	29.643	1.660
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.600	3.440	1.600
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.028	0.134	0.095
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	8667	3969
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	20185	4384	2364
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	18.43	30.94	6.96
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	88.8	-	50.4
Multiplicity _reflns.pdbx_redundancy	3.8	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	2EWR
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2005-11-05
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.7 - 1.600 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1450 / 0.1800
Structure solution method _refine.pdbx_method_to_determine_struct	MAD