Experiment | |
---|---|
Method _exptl.method | X-RAY DIFFRACTION The method used in the experiment. |
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 | NUCLEAR REACTOR The general class of the radiation source. |
Source details _diffrn_source.type | ILL BEAMLINE LADI III The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ILL Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | LADI III Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 293 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | IMAGE PLATE The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2019-08-04 The date of data collection. |
Detector _diffrn_detector.type | LADI III The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 3.07-4.05 Comma separated list of wavelengths or wavelength range. |
Software | |
Data processing #1 _software.classification | iMOSFLM The classification of the program according to its |
Data processing #2 _software.classification | LAUEGEN The classification of the program according to its |
Data reduction _software.classification | LAUEGEN The classification of the program according to its |
Data scaling #1 _software.classification | Aimless The classification of the program according to its |
Data scaling #2 _software.classification | SCALA The classification of the program according to its |
Data scaling #3 _software.classification | LSCALE The classification of the program according to its |
Phasing _software.classification | PHENIX The classification of the program according to its |
Refinement _software.classification | PHENIX (1.16_3549) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 72.665 Unit-cell length a corresponding to the structure reported in 89.210 Unit-cell length b corresponding to the structure reported in 159.235 Unit-cell length c corresponding to the structure reported in 90.0 Unit-cell angle alpha of the reported structure in degrees. 90.0 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 | 1.54200 The radiation wavelength in angstroms. 3.07000 The radiation wavelength in angstroms. 4.05000 ÅThe radiation wavelength in angstroms. |
Data quality metrics | Overall | InnerShell | OuterShell |
---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 33.000 The largest value in angstroms for the interplanar spacings | 2.320 The highest value in angstroms for the interplanar spacings | 1.880 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.840 The smallest value in angstroms for the interplanar spacings | 2.200 The smallest value in angstroms for the interplanar spacings | 1.840 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.110 The R value for merging intensities satisfying the observed | 0.330 The value of Rmerge(I) for reflections classified as 'observed' | 0.580 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas | - | - | - |
Rpim | - | - | - |
Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 45276 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 2822 The total number of measured reflections classified as 'observed' | 2766 The total number of measured reflections classified as 'observed' |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.70 The mean of the ratio of the intensities to their | - | - |
Completeness [%] _reflns.percent_possible_obs | 100.0 The percentage of geometrically possible reflections represented | - | - |
Multiplicity _reflns.pdbx_redundancy | 11.5 Overall redundancy for this data set. | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 The Pearson's correlation coefficient expressed as a decimal value | - | 0.830 The Pearson's correlation coefficient expressed as a decimal value |
Refinement | |
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PDB entry ID _entry.id | 7BBC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-12-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.0 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1906 / 0.2211 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5c9o |