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

Data quality metrics extracted from 4iwy.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 4IWY 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	APS BEAMLINE 22-BM
Synchrotron site _diffrn_source.pdbx_synchrotron_site	APS
Beamline _diffrn_source.pdbx_synchrotron_beamline	22-BM
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2012-07-30
Detector _diffrn_detector.type	MARMOSAIC 300 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.97921, 0.97934, 0.97471
Software
Data collection _software.classification	CBASS
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com)
Phasing _software.classification	SHELXS
Refinement _software.classification	PHENIX (1.8.1_1168; Paul D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 64 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	129.030 129.030 171.238 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97921 0.97934 0.97471 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	50.000	2.950
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.900	7.860	2.900
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.126	0.053	0.803
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	18059	1090	495
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	8.20	-	-
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	93.4	97.8	53.5
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	15.6	15.6	7.7
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	4IWY
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2013-01-24
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	26.6 - 2.900 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2049 / 0.2527
Structure solution method _refine.pdbx_method_to_determine_struct	MAD