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

Data quality metrics extracted from 4qdp.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 4QDP 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	LANSCE BEAMLINE PCS
Synchrotron site _diffrn_source.pdbx_synchrotron_site	LANSCE
Beamline _diffrn_source.pdbx_synchrotron_beamline	PCS
Temperature [K] _diffrn.ambient_temp	291
Detector technology _diffrn_detector.detector	AREA DETECTOR
Collection date _diffrn_detector.pdbx_collection_date	2011-10-20
Detector _diffrn_detector.type	3He position sensitive detector
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.7-6.0
Software
Data reduction #1 _software.classification	HKL-3000 (for X-ray)
Data reduction #2 _software.classification	RETREAT (for neutron)
Data scaling #1 _software.classification	d*TREK
Data scaling #2 _software.classification	HKL-3000 (for X-ray)
Data scaling #3 _software.classification	RETREAT (for neutron)
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	I 2 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	93.930 99.693 102.973 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.54000 0.70000 6.00000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	39.280	2.110	1.660
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.000	2.000	1.600
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.208	0.370	0.379
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	28786	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	29.30	1.60	5.30
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	87.7	74.0	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	7.1	1.9	6.8
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4QDP
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2014-05-14
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	20.0 - 2.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2310 / 0.2470
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