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

Data quality metrics extracted from 2hxv.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 2HXV 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 BL11-1
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SSRL
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL11-1
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2006-07-17
Detector _diffrn_detector.type	ADSC QUANTUM 315
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.979170, 0.918370, 0.978913
Software
Data reduction _software.classification	XDS
Data scaling _software.classification	XSCALE (Wolfgang Kabsch)
Phasing #1 _software.classification	SHELX (George Sheldrick; gsheldr@shelx.uni-ac.gwdg.de)
Phasing #2 _software.classification	SHARP
Model building _software.classification	MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu)
Refinement _software.classification	REFMAC (5.2.0005; Murshudov, G.N.; ccp4@dl.ac.uk)
General information
Spacegroup name _symmetry.space_group_name_H-M	I 4 2 2
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	104.18 104.18 145.89 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00000 0.97917 0.91837 0.97891 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	28.341	28.341	1.860
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.800	3.070	1.800
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.072	0.043	0.719
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations _reflns_shell.number_measured_obs	-	42101	22207
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	37367	7176	5938
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	14.96	35.00	1.71
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.7	99.7	97.7
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	4.9	-	3.7
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	2HXV
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2006-08-04
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	28.3 - 1.800 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1600 / 0.1950
Structure solution method _refine.pdbx_method_to_determine_struct	MAD