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

Data quality metrics extracted from 1tmn.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 1TMN 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 CRYSTAL SINGLE WAVELENGTH, LAUE, or MAD.
Source type _diffrn_source.source	ROTATING ANODE The general class of the radiation source.
Source details _diffrn_source.type	ELLIOTT GX-21 The make, model or name of the source of radiation.
Temperature [K] _diffrn.ambient_temp	285 The mean temperature in kelvins at which the intensities were measured.
Detector technology _diffrn_detector.detector	FILM The general class of the radiation detector.
Collection date _diffrn_detector.pdbx_collection_date	1983 The date of data collection.
Detector _diffrn_detector.type	KODAK The make, model or name of the detector device used.
Software
Data reduction _software.classification	OSCTST The classification of the program according to its major function.
Data scaling _software.classification	AGROVATA/ROTAVATE The classification of the program according to its major function.
Phasing _software.classification	RICHARDS (BOX MODELING) The classification of the program according to its major function.
Refinement _software.classification	EREF The classification of the program according to its major function.
General information
Spacegroup name _symmetry.space_group_name_H-M	P 61 2 2 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}	94.2 Unit-cell length a corresponding to the structure reported in angstroms. 94.2 Unit-cell length b corresponding to the structure reported in angstroms. 131.4 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	1.54000 The radiation wavelength in angstroms. Å

Data quality metrics	Overall
Low resolution limit [Å] _reflns.d_resolution_low	14.900 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	1.700 The smallest value in angstroms for the interplanar spacings for the reflection data. This is called the highest resolution.
Rmerge _reflns.pdbx_Rmerge_I_obs	0.069 The R value for merging intensities satisfying the observed criteria in this data set.
Rmeas	-
Rpim	-
Total number of observations	-
Total number unique _reflns.number_obs	23734 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	1TMN
Deposition date _pdbx_database_status.recvd_initial_deposition_date	1987-06-29
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	14.9 - 1.900 Å
Rwork _refine.ls_R_factor_R_work	0.1710 WARNING: no Rfree given (but Rwork)!?
Structure solution method _refine.pdbx_method_to_determine_struct	MOLECULAR SUBSTATUTION