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

Data quality metrics extracted from 5kwf.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 5KWF at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Method _exptl.method	NEUTRON DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SINGLE WAVELENGTH
Source type _diffrn_source.source	ROTATING ANODE
Source details _diffrn_source.type	RIGAKU MICROMAX-007 HF
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ORNL High Flux Isotope Reactor
Beamline _diffrn_source.pdbx_synchrotron_beamline	CG4D
Temperature [K] _diffrn.ambient_temp	293
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	2013-07-01
Detector _diffrn_detector.type	RIGAKU RAXIS IV++
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.54
Software
Data reduction _software.classification	HKL-3000
Data scaling _software.classification	SCALA
Phasing _software.classification	PHASER
Refinement _software.classification	PHENIX (1.9_1692)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 1 21 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	51.605 74.084 63.828 90.00 105.21 90.00
Wavelength _diffrn_radiation_wavelength.wavelength	2.80000 4.30000 1.54000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	61.593	61.199	2.320
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.192	6.960	2.200
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.258	0.130	0.349
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	17714	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	4.00	4.50	1.90
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	76.7	91.9	61.1
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	4.0	3.6	3.3
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	5KWF
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2016-07-18
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	61.6 - 2.214 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2835 / 0.3117
Structure solution method _refine.pdbx_method_to_determine_struct	MOLECULAR REPLACEMENT
Starting model (for MR) _refine.pdbx_starting_model	WARNING: no starting model (for MR) given