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

Data quality metrics extracted from 4s2f.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 4S2F at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Method _exptl.method	NEUTRON DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	LAUE
Source type _diffrn_source.source	NUCLEAR REACTOR
Source details _diffrn_source.type	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ORNL Spallation Neutron Source
Beamline _diffrn_source.pdbx_synchrotron_beamline	MANDI
Temperature [K] _diffrn.ambient_temp	291
Detector technology _diffrn_detector.detector	AREA DETECTOR
Collection date _diffrn_detector.pdbx_collection_date	2014-04-14
Detector _diffrn_detector.type	ANGER CAMERA/ORNL
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	2-4
Software
Data collection _software.classification	HKL-3000 (FOR X-RAY)
Data reduction #1 _software.classification	Mantid (FOR NEUTRON)
Data reduction #2 _software.classification	HKL-3000 (FOR X-RAY)
Data scaling _software.classification	HKL-3000 (FOR X-RAY)
Phasing _software.classification	CNS
Refinement _software.classification	nCNS (1.0.0; 2008; Marat Mustyakimov; marat@lanl.gov)
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}	49.963 59.621 70.588 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.54000 2.00000 4.00000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	40.000	2.110	1.760
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.700	2.000	1.700
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.027	0.271	0.343
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	22796	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	39.80	3.20	2.70
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	95.1	84.2	91.7
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	4.0	2.7	4.0
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4S2F
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2015-01-20
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	9.9 - 2.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2610 / 0.3040
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