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

Data quality metrics extracted from 3i9y.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 3I9Y 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 X4C
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X4C
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	2005-01-01
Detector _diffrn_detector.type	MAR scanner 345 mm plate
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.98950,0.97940,0.97912,0.96863
Software
Data reduction _software.classification	DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com)
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing _software.classification	SOLVE (2.11; 12-May-2006; Tom Terwilliger; terwilliger@LANL.gov)
Refinement _software.classification	CNS (1.2; Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 65
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	149.880 149.880 42.712 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.98950 0.97940 0.97912 0.96863 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	20.000	20.000	2.230
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.160	4.610	2.160
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.095	0.045	0.419
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	29951	3119	2944
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	9.20	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.9	99.7	99.9
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	5.5	5.1	5.3
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3I9Y
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2009-07-13
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	19.8 - 2.160 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2220 / 0.2610
Structure solution method _refine.pdbx_method_to_determine_struct	MAD