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

Data quality metrics extracted from 3cjj.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 3CJJ 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	SLS BEAMLINE X06SA
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X06SA
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2006-08-21
Detector _diffrn_detector.type	MARMOSAIC 225 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.008, 1.28, 1.283
Software
Data scaling _software.classification	XSCALE (Wolfgang Kabsch)
Phasing #1 _software.classification	SHELX (George Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2 _software.classification	RESOLVE (Terwilliger, T. C; terwilliger@LANL.gov)
Phasing #3 _software.classification	SHELXD
Refinement _software.classification	REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk)
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}	74.85 119.96 28.89 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00800 1.28000 1.28300 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	35.180	35.180	2.000
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.850	10.000	1.850
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.090	0.041	0.589
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	710	33541
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	23066	143	4712
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	11.38	19.90	3.20
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.8	77.3	100.0
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3CJJ
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2008-03-13
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	35.0 - 1.850 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2090 / 0.2400
Structure solution method _refine.pdbx_method_to_determine_struct	MAD