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

Data quality metrics extracted from 3fke.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 3FKE 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	ALS BEAMLINE 4.2.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ALS
Beamline _diffrn_source.pdbx_synchrotron_beamline	4.2.2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2008-04-30
Detector _diffrn_detector.type	NOIR-1
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9792, 0.9795, 0.9643
Software
Data collection _software.classification	CrystalClear
Data reduction _software.classification	d*TREK
Data scaling _software.classification	d*TREK
Phasing #1 _software.classification	SOLVE
Phasing #2 _software.classification	RESOLVE
Model building _software.classification	RESOLVE
Refinement _software.classification	REFMAC (5.2.0019)
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}	51.49 66.21 72.13 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97920 0.97950 0.96430 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	41.910	1.450
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.400	1.400
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.061	0.441
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	47946	4615
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	11.00	2.40
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.7	98.8
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	6.7	4.9
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3FKE
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2008-12-16
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	5.0 - 1.400 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1977 / 0.2365
Structure solution method _refine.pdbx_method_to_determine_struct	MAD