Experiment | |
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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 | DIAMOND BEAMLINE I24 The make, model or name of the source of radiation. |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond Synchrotron site. |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 Synchrotron beamline. |
Temperature [K] _diffrn.ambient_temp | 100 The mean temperature in kelvins at which the intensities were |
Detector technology _diffrn_detector.detector | PIXEL The general class of the radiation detector. |
Collection date _diffrn_detector.pdbx_collection_date | 2024-01-25 The date of data collection. |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.6199 Comma separated list of wavelengths or wavelength range. |
Software | |
Data processing #1 _software.classification | autoPROC The classification of the program according to its |
Data processing #2 _software.classification | autoPROC (2.3.87) The classification of the program according to its |
Data reduction _software.classification | autoPROC The classification of the program according to its |
Data scaling _software.classification | Aimless The classification of the program according to its |
Phasing _software.classification | PHASER The classification of the program according to its |
Refinement _software.classification | BUSTER (2.11.8) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 39.349 Unit-cell length a corresponding to the structure reported in 179.535 Unit-cell length b corresponding to the structure reported in 140.115 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 | 0.61990 ÅThe radiation wavelength in angstroms. |
Diffraction limits _reflns.pdbx_aniso_diffraction_limit_{1,2,3} | Principal axes of ellipsoid fitted to diffraction cut-off surface _reflns.pdbx_aniso_diffraction_limit_axis_{1,2,3}_ortho[1..3] | ||
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1.825 ÅAnisotropic diffraction limit along principal axis 1 (of | 1.0000 Principal axis 1 (X component) of ellipsoid fitted to the | 0.0000 Principal axis 1 (Y component) of ellipsoid fitted to the | 0.0000 Principal axis 1 (Z component) of ellipsoid fitted to the |
1.756 ÅAnisotropic diffraction limit along principal axis 2 (of | 0.0000 Principal axis 2 (X component) of ellipsoid fitted to the | 1.0000 Principal axis 2 (Y component) of ellipsoid fitted to the | 0.0000 Principal axis 2 (Z component) of ellipsoid fitted to the |
1.750 ÅAnisotropic diffraction limit along principal axis 3 (of | 0.0000 Principal axis 3 (X component) of ellipsoid fitted to the | 0.0000 Principal axis 3 (Y component) of ellipsoid fitted to the | 1.0000 Principal axis 3 (Z component) of ellipsoid fitted to the |
Criteria used in determination of diffraction limits: | ||
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local <I/sigmaI> Type of signal used for | ≥ | 1.20 The threshold value for _refln.pdbx_signal as used to |
Data quality metrics | Overall | InnerShell | OuterShell |
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Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.884 The largest value in angstroms for the interplanar spacings | 44.884 The highest value in angstroms for the interplanar spacings | 1.837 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.750 The smallest value in angstroms for the interplanar spacings | 4.899 The smallest value in angstroms for the interplanar spacings | 1.750 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.406 The R value for merging intensities satisfying the observed | 0.079 The value of Rmerge(I) for reflections classified as 'observed' | 5.792 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.413 The redundancy-independent merging R factor value Rrim, | 0.080 The redundancy-independent merging R factor value Rrim, | 5.885 The redundancy-independent merging R factor value Rrim, |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.076 The precision-indicating merging R factor value Rpim, | 0.015 The precision-indicating merging R factor value Rpim, | 1.038 The precision-indicating merging R factor value Rpim, |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1279637 Total number of measured reflections. | 68413 The total number of reflections measured for this | 60735 The total number of reflections measured for this |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 43855 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 2493 The total number of measured reflections which are symmetry- | 1883 The total number of measured reflections which are symmetry- |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.13 The mean of the ratio of the intensities to their | 36.20 The ratio of the mean of the intensities of the reflections | 1.41 The ratio of the mean of the intensities of the reflections |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 86.4 Completeness (as a percentage) of symmetry-unique data | 99.9 Completeness (as a percentage) of symmetry-unique data | 27.8 Completeness (as a percentage) of symmetry-unique data |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 90.0 Completeness (as a percentage) of symmetry-unique data | 99.9 Completeness (as a percentage) of symmetry-unique data | 38.5 Completeness (as a percentage) of symmetry-unique data |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 29.2 Overall redundancy for this data set. | 27.4 Redundancy for the current shell. | 32.2 Redundancy for the current shell. |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 The Pearson's correlation coefficient expressed as a decimal value | 0.990 The Pearson's correlation coefficient expressed as a decimal value | 0.540 The Pearson's correlation coefficient expressed as a decimal value |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 86.1 Completeness (as a percentage) of symmetry-unique | 100.0 Completeness (as a percentage) of symmetry-unique | 27.9 Completeness (as a percentage) of symmetry-unique |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 90.0 Completeness (as a percentage) of symmetry-unique | 100.0 Completeness (as a percentage) of symmetry-unique | 38.9 Completeness (as a percentage) of symmetry-unique |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 15.3 The overall redundancy of anomalous difference data | 15.6 The redundancy of anomalous difference data within the | 16.6 The redundancy of anomalous difference data within the |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.165 The overall correlation coefficient between two randomly | -0.267 The correlation coefficient within the spherical shell | 0.013 The correlation coefficient within the spherical shell |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.756 The overall mean ratio of absolute anomalous intensity | 0.602 The mean ratio of absolute anomalous intensity | 0.726 The mean ratio of absolute anomalous intensity |
Refinement | |
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PDB entry ID _entry.id | 9H2X |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-10-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.2 - 1.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2061 / 0.2260 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |