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

Data quality metrics extracted from 4ny6.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 4NY6 at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	NEUTRON DIFFRACTION
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	LAUE
Source type _diffrn_source.source	NUCLEAR REACTOR
Source details _diffrn_source.type	OTHER
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ESRF
Beamline _diffrn_source.pdbx_synchrotron_beamline	ID23-1
Temperature [K] _diffrn.ambient_temp	298
Detector technology _diffrn_detector.detector	LADI-III
Collection date _diffrn_detector.pdbx_collection_date	2008-05-28
Detector _diffrn_detector.type	Image Plate
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	3.18-4.22
Software
Data collection _software.classification	QLD
Data reduction _software.classification	LAUEGEN
Data scaling #1 _software.classification	LSCALE
Data scaling #2 _software.classification	SCALA
Phasing _software.classification	PHENIX
Model building _software.classification	PHENIX
Refinement _software.classification	PHENIX (phenix.refine: 1.8_1069)
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}	32.73 39.12 46.54 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.65250 3.18000 4.22000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	1.900	1.090
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.050	1.800	1.050
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.048	0.169	0.638
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	28534	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	32.50	6.60	2.66
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.7	71.4	99.9
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	6.1	-	3.5
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4NY6
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2013-12-10
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	26.8 - 1.850 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1757 / 0.2245