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

Data quality metrics extracted from 1e8s.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 1E8S 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	ESRF BEAMLINE ID14-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ESRF
Beamline _diffrn_source.pdbx_synchrotron_beamline	ID14-2
Temperature [K] _diffrn.ambient_temp	100.0
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	1999-11-15
Detector _diffrn_detector.type	MARRESEARCH
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.7757,1.7753,1.033,0.9326
Software
Data reduction #1 _software.classification	HKL
Data reduction #2 _software.classification	MOSFLM (V. 6.0)
Data scaling #1 _software.classification	HKL
Data scaling #2 _software.classification	SCALA
Phasing #1 _software.classification	SHARP
Phasing #2 _software.classification	SOLOMON
Refinement _software.classification	CNS (1.0)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 42 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	143.33 143.33 60.36 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.77570 1.77530 1.03300 0.93260 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	4.100
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	4.000	4.000
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.059	0.541
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	5053	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	5.90	1.50
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	90.3	59.6
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	2.9	1.9
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1E8S
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2000-09-29
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	37.5 - 4.000 Å
R _refine.ls_R_factor_obs	0.3880
Rwork _refine.ls_R_factor_R_work	0.3880 WARNING: no Rfree given?
Structure solution method _refine.pdbx_method_to_determine_struct	MAD