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

Data quality metrics extracted from 4cvi.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 4CVI at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Method _exptl.method	NEUTRON DIFFRACTION
Source type _diffrn_source.source	NUCLEAR REACTOR
Source details _diffrn_source.type	ILL BEAMLINE LADI III
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ILL
Beamline _diffrn_source.pdbx_synchrotron_beamline	LADI III
Temperature [K] _diffrn.ambient_temp	290.000
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	2013-08-01
Detector _diffrn_detector.type	MAR scanner 345 mm plate
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	3.2-4.2
Software
Data reduction _software.classification	LAUEGEN
Data scaling _software.classification	SCALA
Phasing #1 _software.classification	PHENIX
Phasing #2 _software.classification	PHENIX
Phasing #3 _software.classification	PHENIX
Model building _software.classification	PHENIX
Refinement _software.classification	PHENIX (PHENIX.REFINE: 1.7.3_928)
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}	51.7 76.8 107.6 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.54180 3.20000 4.20000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	14.800	2.530	2.150
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.100	2.400	2.100
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.061	0.194	0.243
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	24307	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	14.60	4.40	4.60
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	94.7	48.0	97.3
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.5	2.4	2.4
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4CVI
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2014-03-27
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	39.8 - 2.407 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1759 / 0.2433