| 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 | DIAMOND BEAMLINE I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-11-20 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97629 |
| Software | |
Data processing _software.classification | autoPROC (1.0.5 20230726; 2023-07-26) |
Data reduction _software.classification | XDS (Jun 30, 2023; 2023-06-30) |
Data scaling #1 _software.classification | Aimless (0.7.13; 20230720) |
Data scaling #2 _software.classification | STARANISO (2.3.94; 2.3.94 (25-05-2023)) |
Phasing _software.classification | PHASER () |
Refinement _software.classification | BUSTER (2.10.4; 2024-07-10) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 208.443 112.896 189.009 90.00 91.06 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97629 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] | ||
|---|---|---|---|
| 2.057 Å | 0.7792 | 0.0000 | -0.6268 |
| 2.435 Å | 0.0000 | 0.0000 | 0.0000 |
| 2.363 Å | 0.0000 | 0.0000 | 0.0000 |
| Criteria used in determination of diffraction limits: | ||
|---|---|---|
| local <I/sigmaI> | ≥ | 1.20 |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 104.204 | 104.204 | 2.280 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.062 | 6.411 | 2.062 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.127 | 0.038 | 1.162 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.137 | 0.041 | 1.258 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.051 | 0.015 | 0.475 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1310724 | 68094 | 64815 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 184428 | 9221 | 9221 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.89 | 31.26 | 1.52 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 68.5 | 100.0 | 13.2 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 91.3 | 100.0 | 65.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.1 | 7.4 | 7.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.995 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 68.1 | 99.8 | 13.1 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 91.2 | 99.8 | 66.5 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.6 | 3.9 | 3.6 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.063 | -0.131 | -0.029 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.753 | 0.731 | 0.742 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9R3M |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-05-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 189.0 - 2.062 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1987 / 0.2348 |
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 |