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

Data quality metrics extracted from 2gjl.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 2GJL at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SINGLE WAVELENGTH
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	PAL/PLS BEAMLINE 6B
Synchrotron site _diffrn_source.pdbx_synchrotron_site	PAL/PLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	6B
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2004-03-14
Detector _diffrn_detector.type	BRUKER PROTEUM 300
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.0000
Software
Data collection _software.classification	ADSC
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing #1 _software.classification	SOLVE (Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.03; 10-Aug-2002; Terwilliger, T. C; terwilliger@LANL.gov)
Refinement _software.classification	CNS (Axel T. Brunger; axel.brunger@yale.edu)
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}	93.546 93.546 80.704 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97915 0.97948 0.95000 1.00000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	15.000	15.000	2.070
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.000	4.280	2.000
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.074	0.042	0.279
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	27790	2809	2753
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	9.40	-	-
Completeness [%] _reflns.percent_possible_obs	99.5	-	-
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	2GJL
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2006-03-31
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	8.0 - 2.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1910 / 0.2270
Structure solution method _refine.pdbx_method_to_determine_struct	MAD