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

Data quality metrics extracted from 2dh4.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 2DH4 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	NSRRC BEAMLINE BL17B2
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSRRC
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL17B2
Temperature [K] _diffrn.ambient_temp	100.0
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	2005-03-21
Detector _diffrn_detector.type	MAR scanner 345 mm plate
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.1274
Software
Data collection _software.classification	HKL-2000
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	HKL-2000
Phasing _software.classification	SOLVE
Refinement _software.classification	CNS (1.1)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	48.747 116.331 129.768 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.03320 0.97990 0.97960 0.95370 1.12740 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	2.050
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.980	1.980
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.053	0.528
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	50750	5175
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	28.00	2.50
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	96.2	82.7
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	5.0	4.1
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	2DH4
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2006-03-22
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	50.0 - 1.980 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1890 / 0.2430
Structure solution method _refine.pdbx_method_to_determine_struct	SAD with data collected on Se-Met crystal at 0.9796 A.