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

Data quality metrics extracted from 2pij.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 2PIJ at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	MAD
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	SSRL BEAMLINE BL9-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2005-07-21
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97935,0.97921,0.91165
Software
Data collection _software.classification	Blu-Ice
Data reduction _software.classification	CrystalClear
Data scaling #1 _software.classification	d*TREK (9.2SSI; Nov 2 2004; Pflugrath, J.W.; jwp@RigakuMSC.com)
Data scaling #2 _software.classification	CrystalClear
Phasing #1 _software.classification	SOLVE (2.09; 25-Apr-2005; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.09; 25-Apr-2005; Terwilliger, T. C; terwilliger@LANL.gov)
Refinement _software.classification	REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 31 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	40.94 40.94 123.50 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97935 0.97921 0.91165 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	34.080	1.760
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.700	1.700
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.055	0.434
Rmeas	-	-
Rpim	-	-
Total number of observations _reflns_shell.number_measured_all	-	5236
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	13741	1222
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	13.50	3.00
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.1	90.7
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	4.8	4.3
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	2PIJ
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2007-04-13
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	34.1 - 1.700 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2180 / 0.2710
Structure solution method _refine.pdbx_method_to_determine_struct	MAD