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

Data quality metrics extracted from 1tjr.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 1TJR at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION The method used in the experiment.
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SINGLE WAVELENGTH SINGLE WAVELENGTH, LAUE, or MAD.
Source type _diffrn_source.source	SYNCHROTRON The general class of the radiation source.
Source details _diffrn_source.type	ESRF BEAMLINE ID14-1 The make, model or name of the source of radiation.
Synchrotron site _diffrn_source.pdbx_synchrotron_site	ESRF Synchrotron site.
Beamline _diffrn_source.pdbx_synchrotron_beamline	ID14-1 Synchrotron beamline.
Temperature [K] _diffrn.ambient_temp	100 The mean temperature in kelvins at which the intensities were measured.
Detector technology _diffrn_detector.detector	CCD The general class of the radiation detector.
Detector _diffrn_detector.type	ADSC QUANTUM 4 The make, model or name of the detector device used.
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	0.934 Comma separated list of wavelengths or wavelength range.
Software
Data reduction _software.classification	PROCOR The classification of the program according to its major function.
Data scaling _software.classification	XDS The classification of the program according to its major function.
Phasing _software.classification	AMoRE The classification of the program according to its major function.
Refinement _software.classification	CNS (1.0) The classification of the program according to its major function.
General information
Spacegroup name _symmetry.space_group_name_H-M	H 3 Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used, always supply the FULL symbol from International Tables for Crystallography Vol. A (2002) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol, specify the _symmetry_equiv.pos_as_xyz or _symmetry.space_group_name_Hall data items as well. Leave spaces between symbols referring to different axes.
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	123.0 Unit-cell length a corresponding to the structure reported in angstroms. 123.0 Unit-cell length b corresponding to the structure reported in angstroms. 98.8 Unit-cell length c corresponding to the structure reported in angstroms. 90.0 Unit-cell angle alpha of the reported structure in degrees. 90.0 Unit-cell angle beta of the reported structure in degrees. 120.0 Unit-cell angle gamma of the reported structure in degrees.
Wavelength _diffrn_radiation_wavelength.wavelength	0.93400 The radiation wavelength in angstroms. Å

Data quality metrics	Overall
Low resolution limit [Å] _reflns.d_resolution_low	20.000 The largest value in angstroms for the interplanar spacings for the reflection data. This is called the lowest resolution.
High resolution limit [Å] _reflns.d_resolution_high	2.000 The smallest value in angstroms for the interplanar spacings for the reflection data. This is called the highest resolution.
Rmerge	-
Rmeas	-
Rpim	-
Total number of observations	-
Total number unique _reflns.number_obs	62014 The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see _reflns.observed_criterion). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used.
<I/σ(I)>	-
Completeness [%]	-
Multiplicity	-
CC(1/2)	-

Refinement
PDB entry ID _entry.id	1TJR
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2004-06-07
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	19.7 - 2.300 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2850 / 0.3380
Structure solution method _refine.pdbx_method_to_determine_struct	MOLECULAR REPLACEMENT
Starting model (for MR) _refine.pdbx_starting_model	pdb entry 1qop