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

Data quality metrics extracted from 3c2j.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 3C2J 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	BESSY BEAMLINE 14.2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	BESSY
Beamline _diffrn_source.pdbx_synchrotron_beamline	14.2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2007-08-08
Detector _diffrn_detector.type	MAR CCD 165 mm
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.92039, 0.92032, 0.92047
Software
Data collection _software.classification	MAR345dtb
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	SADABS
Phasing _software.classification	SHELXDE
Refinement _software.classification	REFMAC (5.2.0019; Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 41 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	37.60 37.60 91.62 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.92039 0.92032 0.92047 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	37.600	1.760
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.670	1.670
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.039	0.640
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	8225	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	27.81	2.92
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.0	94.7
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	12.5	9.0
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3C2J
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2008-01-25
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	25.5 - 1.780 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2200 / 0.2650
Structure solution method _refine.pdbx_method_to_determine_struct	MAD