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

Data quality metrics extracted from 1es5.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 1ES5 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	ROTATING ANODE
Source details _diffrn_source.type	RIGAKU RU200
Synchrotron site _diffrn_source.pdbx_synchrotron_site	LURE
Beamline _diffrn_source.pdbx_synchrotron_beamline	DW32
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	AREA DETECTOR
Collection date _diffrn_detector.pdbx_collection_date	1999-09-20
Detector _diffrn_detector.type	SIEMENS X1000
Software
Data reduction #1 _software.classification	MOSFLM
Data reduction #2 _software.classification	SAINT
Data scaling #1 _software.classification	CCP4 (SCALA
Data scaling #2 _software.classification	TRUNCATE
Data scaling #3 _software.classification	SAINT
Phasing _software.classification	AMoRE
Refinement _software.classification	X-PLOR (3.851)
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}	45.930 53.756 105.061 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.96600 1.54180 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	52.530	1.440
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.380	1.380
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.051	0.284
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	50481	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	8.60	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	93.7	95.2
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.5	2.9
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1ES5
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2000-04-07
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	8.0 - 1.400 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2120 / 0.2450