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 MASSIF-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 | MASSIF-1 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 | 2022-11-11 The date of data collection. |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M The make, model or name of the detector device used. |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.965459 Comma separated list of wavelengths or wavelength range. |
Software | |
Data processing _software.classification | autoPROC (1.1.7 20220608) The classification of the program according to its |
Data reduction _software.classification | XDS (Jan 10, 2022) The classification of the program according to its |
Data scaling #1 _software.classification | Aimless (0.7.9) The classification of the program according to its |
Data scaling #2 _software.classification | STARANISO (2.3.87) The classification of the program according to its |
Phasing _software.classification | REFMAC (5.8.0352) The classification of the program according to its |
Refinement _software.classification | REFMAC (5.8.0352) The classification of the program according to its |
General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 Hermann-Mauguin space-group symbol. Note that the |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 143.934 Unit-cell length a corresponding to the structure reported in 67.452 Unit-cell length b corresponding to the structure reported in 106.983 Unit-cell length c corresponding to the structure reported in 90.000 Unit-cell angle alpha of the reported structure in degrees. 95.274 Unit-cell angle beta of the reported structure in degrees. 90.000 Unit-cell angle gamma of the reported structure in degrees. |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96546 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] | ||
---|---|---|---|
2.977 ÅAnisotropic diffraction limit along principal axis 1 (of | 0.9004 Principal axis 1 (X component) of ellipsoid fitted to the | 0.0000 Principal axis 1 (Y component) of ellipsoid fitted to the | 0.4351 Principal axis 1 (Z component) of ellipsoid fitted to the |
2.734 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 |
2.680 ÅAnisotropic diffraction limit along principal axis 3 (of | -0.4351 Principal axis 3 (X component) of ellipsoid fitted to the | 0.0000 Principal axis 3 (Y component) of ellipsoid fitted to the | 0.9004 Principal axis 3 (Z component) of ellipsoid fitted to the |
Criteria used in determination of diffraction limits: | ||
---|---|---|
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 |
---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 33.726 The largest value in angstroms for the interplanar spacings | 33.726 The highest value in angstroms for the interplanar spacings | 2.975 The highest value in angstroms for the interplanar spacings |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.687 The smallest value in angstroms for the interplanar spacings | 6.248 The smallest value in angstroms for the interplanar spacings | 2.687 The smallest value in angstroms for the interplanar spacings |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.072 The R value for merging intensities satisfying the observed | 0.033 The value of Rmerge(I) for reflections classified as 'observed' | 1.221 The value of Rmerge(I) for reflections classified as 'observed' |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.079 The redundancy-independent merging R factor value Rrim, | 0.036 The redundancy-independent merging R factor value Rrim, | 1.338 The redundancy-independent merging R factor value Rrim, |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.032 The precision-indicating merging R factor value Rpim, | 0.015 The precision-indicating merging R factor value Rpim, | 0.541 The precision-indicating merging R factor value Rpim, |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 143017 Total number of measured reflections. | 12847 The total number of reflections measured for this | 14204 The total number of reflections measured for this |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 23452 The number of reflections in the REFLN list (not the DIFFRN_REFLN | 2344 The total number of measured reflections which are symmetry- | 2346 The total number of measured reflections which are symmetry- |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.96 The mean of the ratio of the intensities to their | 34.85 The ratio of the mean of the intensities of the reflections | 1.34 The ratio of the mean of the intensities of the reflections |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 81.6 Completeness (as a percentage) of symmetry-unique data | 99.2 Completeness (as a percentage) of symmetry-unique data | 31.3 Completeness (as a percentage) of symmetry-unique data |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 91.6 Completeness (as a percentage) of symmetry-unique data | 99.2 Completeness (as a percentage) of symmetry-unique data | 53.7 Completeness (as a percentage) of symmetry-unique data |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 Overall redundancy for this data set. | 5.5 Redundancy for the current shell. | 6.0 Redundancy for the current shell. |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 The Pearson's correlation coefficient expressed as a decimal value | 0.998 The Pearson's correlation coefficient expressed as a decimal value | 0.547 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 | 81.0 Completeness (as a percentage) of symmetry-unique | 99.2 Completeness (as a percentage) of symmetry-unique | 31.1 Completeness (as a percentage) of symmetry-unique |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 91.0 Completeness (as a percentage) of symmetry-unique | 99.2 Completeness (as a percentage) of symmetry-unique | 53.1 Completeness (as a percentage) of symmetry-unique |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.1 The overall redundancy of anomalous difference data | 2.9 The redundancy of anomalous difference data within the | 3.1 The redundancy of anomalous difference data within the |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.362 The overall correlation coefficient between two randomly | -0.477 The correlation coefficient within the spherical shell | 0.004 The correlation coefficient within the spherical shell |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.692 The overall mean ratio of absolute anomalous intensity | 0.607 The mean ratio of absolute anomalous intensity | 0.688 The mean ratio of absolute anomalous intensity |
Refinement | |
---|---|
PDB entry ID _entry.id | 8SC8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-05 |