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

Data quality metrics extracted from 3hwu.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 3HWU 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	SSRL BEAMLINE BL9-2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL9-2
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2009-03-19
Detector _diffrn_detector.type	MARMOSAIC 325 mm CCD
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.91162,0.97929,0.97918
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (Wolfgang Kabsch)
Phasing #1 _software.classification	SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2 _software.classification	SHELXD
Phasing #3 _software.classification	autoSHARP
Model building _software.classification	MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement #1 _software.classification	REFMAC (5.2.0019; Garib N. Murshudov; garib@ysbl.york.ac.uk)
Refinement #2 _software.classification	PHENIX (P.D. Adams; PDAdams@lbl.gov)
General information
Spacegroup name _symmetry.space_group_name_H-M	H 3
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	53.897 53.897 111.100 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.91162 0.97929 0.97918 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	26.948	26.948	1.350
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.300	2.800	1.300
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.028	0.017	0.258
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	8447	5315
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs	29085	5755	4046
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	13.78	34.10	2.40
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	91.6	96.6	64.0
Multiplicity _reflns.pdbx_redundancy	2.7	-	-
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3HWU
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2009-06-18
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	26.9 - 1.300 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1190 / 0.1400
Structure solution method _refine.pdbx_method_to_determine_struct	MAD