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

Data quality metrics extracted from 2o6k.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 2O6K 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	NSLS BEAMLINE X4A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X4A
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2006-11-22
Detector _diffrn_detector.type	ADSC QUANTUM 4
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97916, 0.97949, 0.96863
Software
Data collection _software.classification	ADSC (QUANTUM)
Data reduction #1 _software.classification	DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Data reduction #2 _software.classification	HKL-2000
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu)
Phasing #1 _software.classification	RESOLVE (2.08; 14-Sept-2004; Terwilliger, T. C; terwilliger@LANL.gov)
Phasing #2 _software.classification	SnB
Refinement _software.classification	CNS (1.1; Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	29.223 52.157 115.268 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97916 0.97949 0.96863 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	50.000	2.180
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.100	4.520	2.100
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.104	0.059	0.415
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	19912	2010	1956
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	17.40	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.6	99.4	99.9
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	6.0	6.2	5.7
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	2O6K
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2006-12-07
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	20.0 - 2.100 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2080 / 0.2170
Structure solution method _refine.pdbx_method_to_determine_struct	MAD