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

Data quality metrics extracted from 3ibv.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 3IBV 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	SLS BEAMLINE X10SA
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X10SA
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2007-10-31
Detector _diffrn_detector.type	MARMOSAIC 225 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.978
Software
Data reduction _software.classification	XDS
Data scaling #1 _software.classification	XSCALE (Wolfgang Kabsch)
Data scaling #2 _software.classification	XDS
Phasing _software.classification	SHELXS
Refinement _software.classification	CNS (Axel T. Brunger; axel.brunger@yale.edu)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	119.9 130.1 173.9 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.96000 1.03700 1.00600 0.97800 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	49.900	49.900	3.200
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	3.100	10.000	3.100
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.092	0.033	0.750
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	17659	19853
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	48907	1599	4107
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	17.22	44.80	2.30
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	97.7	97.2	92.4
Multiplicity	-	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3IBV
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2009-07-17
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	29.9 - 3.100 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2750 / 0.3130
Structure solution method _refine.pdbx_method_to_determine_struct	MIR