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

Data quality metrics extracted from 3dkx.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 3DKX at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SAD
Source type _diffrn_source.source	ROTATING ANODE
Source details _diffrn_source.type	RIGAKU
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ESRF
Beamline _diffrn_source.pdbx_synchrotron_beamline	ID29
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	IMAGE PLATE
Collection date _diffrn_detector.pdbx_collection_date	2006-02-14
Detector _diffrn_detector.type	MAR scanner 345 mm plate
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.54179
Software
Data collection _software.classification	ProDC (ESRF)
Data reduction _software.classification	MOSFLM
Data scaling _software.classification	SCALA
Phasing #1 _software.classification	SHELX
Phasing #2 _software.classification	DM
Phasing #3 _software.classification	DMMulti
Refinement _software.classification	REFMAC (5.2.0019)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 32 2 1
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	85.611 85.611 245.530 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.00520 0.97920 0.97910 0.96860 1.07207 1.07244 1.06736 1.54179 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	24.950	2.850
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	2.700	2.700
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.100	0.748
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs _reflns_shell.number_unique_all	29572	4243
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	15.10	2.40
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.9	100.0
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	6.5	6.7
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	3DKX
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2008-06-26
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	24.9 - 2.700 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2281 / 0.2757
Structure solution method _refine.pdbx_method_to_determine_struct	MAD