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

Data quality metrics extracted from 3gty.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 3GTY 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	2005-03-21
Detector _diffrn_detector.type	ADSC QUANTUM 4
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9792,0.9794,0.9687
Software
Data collection _software.classification	ADSC (Quantum)
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 (2.06; 28-Dec-2003; Tom Terwilliger; terwilliger@LANL.gov)
Phasing #2 _software.classification	RESOLVE (2.06; 02-Jan-2004; Thomas C. Terwilliger; terwilliger@lanl.gov)
Refinement _software.classification	REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 43 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	94.162 94.162 193.072 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97920 0.97940 0.96870 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	50.000	3.420
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	3.300	7.100	3.300
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.057	0.022	0.369
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	13240	2224	2467
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	21.37	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	98.4	88.9	99.9
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.3	3.2	3.4
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3GTY
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2009-03-28
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	12.0 - 3.400 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2570 / 0.3290
Structure solution method _refine.pdbx_method_to_determine_struct	MAD