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

Data quality metrics extracted from 3a6u.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 3A6U 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	SPRING-8 BEAMLINE BL41XU
Synchrotron site _diffrn_source.pdbx_synchrotron_site	SPring-8
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL41XU
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2003-02-16
Detector _diffrn_detector.type	MARRESEARCH
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.9730
Software
Data reduction _software.classification	HKL-2000
Data scaling _software.classification	SCALEPACK
Phasing _software.classification	CNS
Refinement _software.classification	CNS
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}	38.234 56.003 59.339 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	1.29060 0.97300 Å

Data quality metrics	Overall
Low resolution limit [Å] _reflns.d_resolution_low	18.560
High resolution limit [Å] _reflns.d_resolution_high	2.560
Rmerge _reflns.pdbx_Rmerge_I_obs	0.077
Rmeas	-
Rpim	-
Total number of observations	-
Total number unique _reflns.number_obs	4395
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI	45.90
Completeness [%] _reflns.percent_possible_obs	99.2
Multiplicity _reflns.pdbx_redundancy	6.0
CC(1/2)	-

Refinement
PDB entry ID _entry.id	3A6U
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2009-09-09
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	18.2 - 2.560 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1930 / 0.2420
Structure solution method _refine.pdbx_method_to_determine_struct	FOURIER SYNTHESIS
Starting model _refine.pdbx_starting_model	PDB ENTRY 3A6T