Experiment | |
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Method _exptl.method | NEUTRON DIFFRACTION The method used in the experiment. |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | LAUE SINGLE WAVELENGTH, LAUE, or MAD. |
Source type _diffrn_source.source | SPALLATION SOURCE The general class of the radiation source. |
Source details _diffrn_source.type | ORNL Spallation Neutron Source BEAMLINE MANDI The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ORNL Spallation Neutron Source Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MANDI Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | DIFFRACTOMETER The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2018-11-15 The date of data collection. |
Detector _diffrn_detector.type | ORNL ANGER CAMERA The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.0-4.0 Comma separated list of wavelengths or wavelength range. |
Software | |
Data reduction _software.classification | Mantid The classification of the program according to its |
Data scaling _software.classification | LaueView The classification of the program according to its |
Phasing _software.classification | PHASER The classification of the program according to its |
Model building _software.classification | Coot (0.8.9.2) The classification of the program according to its |
Refinement _software.classification | PHENIX (1.14_3260) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 67.73 Unit-cell length a corresponding to the structure reported in 42.18 Unit-cell length b corresponding to the structure reported in 69.76 Unit-cell length c corresponding to the structure reported in 90.0 Unit-cell angle alpha of the reported structure in degrees. 99.0 Unit-cell angle beta of the reported structure in degrees. 90.0 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 2.00000 The radiation wavelength in angstroms. 4.00000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall |
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Low resolution limit [Å] _reflns.d_resolution_low | 14.791 The largest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high | 2.400 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.185 The R value for merging intensities satisfying the observed |
Rmeas _reflns.pdbx_Rrim_I_all | 0.215 The redundancy-independent merging R factor value Rrim, |
Rpim | - |
Total number of observations | - |
Total number unique _reflns.number_obs | 14168 The number of reflections in the REFLN list (not the DIFFRN_REFLN |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.15 The mean of the ratio of the intensities to their |
Completeness [%] _reflns.percent_possible_obs | 91.2 The percentage of geometrically possible reflections represented |
Multiplicity _reflns.pdbx_redundancy | 3.2 Overall redundancy for this data set. |
CC(1/2) _reflns.pdbx_CC_half | 0.956 The Pearson's correlation coefficient expressed as a decimal value |
Refinement | |
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PDB entry ID _entry.id | 7T5D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-12-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 14.8 - 2.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2286 / 0.3088 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5TKH |