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

Data quality metrics extracted from 3ofe.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 3OFE 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	NSLS BEAMLINE X25
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X25
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2005-09-14
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9794
Software
Data collection _software.classification	CBASS
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing #1 _software.classification	SOLVE (2.08; 14-Sept-2004; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.08; 14-Sept-2004; Thomas C. Terwilliger; terwilliger@lanl.gov)
Refinement _software.classification	PHENIX (Paul D. Adams; PDAdams@lbl.gov)
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}	34.106 34.106 311.238 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97950 0.98020 0.96450 0.97940 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	20.000	20.000	2.380
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.300	4.930	2.300
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.069	0.035	0.282
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	15757	1571	1526
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	10.00	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.3	97.6	99.3
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	6.5	6.1	6.5
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3OFE
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2010-08-14
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	19.8 - 2.288 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1892 / 0.2279
Structure solution method _refine.pdbx_method_to_determine_struct	MAD