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

Data quality metrics extracted from 5cg5.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 5CG5 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	SPALLATION SOURCE
Source details _diffrn_source.type	J-PARC MLF BEAMLINE BL-03
Synchrotron site _diffrn_source.pdbx_synchrotron_site	JPARC MLF
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL-03
Temperature [K] _diffrn.ambient_temp	293
Detector technology _diffrn_detector.detector	OSCILLATION CAMERA
Collection date _diffrn_detector.pdbx_collection_date	2013-11-06
Detector _diffrn_detector.type	CUSTOM-MADE
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	3.99
Software
Data collection _software.classification	HKL-2000
Data reduction _software.classification	DENZO
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	MOLREP
Refinement _software.classification	PHENIX (1.8.1_1168)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 41 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	111.966 111.966 72.754 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 3.99000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.070	2.490	1.420
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.400	2.400	1.400
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.062	0.612	0.482
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	87200	-	-
<I/σ(I)>	-	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	96.2	98.0	95.9
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	7.1	2.7	3.2
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	5CG5
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2015-07-09
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	53.6 - 2.400 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1857 / 0.2292
Structure solution method _refine.pdbx_method_to_determine_struct	MOLECULAR REPLACEMENT
Starting model (for MR) _refine.pdbx_starting_model	1yv5