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

Data quality metrics extracted from 3u2j.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 3U2J at RCSB, PDBe, PDBj

Experiment
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	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	STORAGE PHOSPHORS
Collection date _diffrn_detector.pdbx_collection_date	2010-11-20
Detector _diffrn_detector.type	wavelength-shift-fiber type of position-sensitive detector
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	3.2 - 6.2
Software
Data collection _software.classification	iBIX_GUI
Data reduction _software.classification	STARGazer
Data scaling _software.classification	STARGazer
Phasing _software.classification	PHENIX
Model building _software.classification	PHENIX
Refinement _software.classification	PHENIX (phenix.refine: 1.7.1_743)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	44.094 86.103 66.313 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	3.20000 6.20000 Å

Data quality metrics	Overall
Low resolution limit [Å] _reflns.d_resolution_low	12.100
High resolution limit [Å] _reflns.d_resolution_high	2.000
Rmerge _reflns.pdbx_Rsym_value	0.191
Rmeas	-
Rpim	-
Total number of observations	-
Total number unique _reflns.number_obs	15307
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	4.30
Completeness [%] _reflns.percent_possible_obs	86.4
Multiplicity _reflns.pdbx_redundancy	2.6
CC(1/2)	-

Refinement
PDB entry ID _entry.id	3U2J
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2011-10-03
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	12.1 - 2.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2321 / 0.2724
Structure solution method _refine.pdbx_method_to_determine_struct	MOLECULAR REPLACEMENT
Starting model (for MR) _refine.pdbx_starting_model	PDB entry 3U2I