| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-04-22 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978565 |
| Software | |
Data collection _software.classification | MxCuBE |
Data processing _software.classification | autoPROC |
Data reduction _software.classification | autoPROC |
Data scaling #1 _software.classification | Aimless (0.7.4) |
Data scaling #2 _software.classification | STARANISO (2.3.63) |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | BUSTER (2.10.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 132.574 229.734 155.174 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97857 Å |
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] | ||
|---|---|---|---|
| 2.492 Å | 1.0000 | 0.0000 | 0.0000 |
| 2.902 Å | 0.0000 | 0.0000 | 0.0000 |
| 4.693 Å | 0.0000 | 0.0000 | 0.0000 |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 114.867 | 114.867 | 2.862 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.492 | 8.470 | 2.492 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.325 | 0.098 | 0.780 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.352 | 0.106 | 0.887 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.132 | 0.039 | 0.411 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 228757 | 15445 | 7138 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 34324 | 2268 | 1651 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 4.27 | 9.67 | 1.56 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 41.5 | 99.2 | 5.9 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 89.3 | 99.2 | 65.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 6.8 | 4.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.983 | 0.994 | 0.707 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 40.3 | 99.4 | 5.3 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 88.8 | 99.4 | 62.6 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.5 | 3.8 | 2.3 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.004 | -0.077 | -0.009 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.642 | 0.593 | 0.635 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9GJ9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-08-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 114.9 - 2.492 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2552 / 0.2870 |
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 |