| 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 2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-03-29 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98399 |
| Software | |
Data collection _software.classification | MxCuBE |
Data processing _software.classification | autoPROC (1.0.5) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling #1 _software.classification | Aimless (0.7.7) |
Data scaling #2 _software.classification | STARANISO (2.3.79) |
Phasing _software.classification | PHASER (2.7) |
Model building _software.classification | Coot (0.9.8) |
Refinement _software.classification | BUSTER (2.10.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 133.328 155.890 232.079 90.00 90.24 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98399 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] | ||
|---|---|---|---|
| 2.852 Å | 0.9049 | 0.0000 | 0.4255 |
| 3.152 Å | 0.0000 | 0.0000 | 0.0000 |
| 2.522 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 | 232.077 | 232.077 | 2.820 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.522 | 7.857 | 2.522 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.322 | 0.068 | 1.219 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.350 | 0.074 | 1.326 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.136 | 0.029 | 0.516 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1354142 | 67536 | 67155 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 214191 | 10709 | 10710 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.90 | 16.72 | 1.63 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 67.2 | 99.2 | 11.9 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 93.6 | 99.2 | 61.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.3 | 6.3 | 6.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.980 | 0.996 | 0.440 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 66.5 | 97.8 | 11.5 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 93.2 | 97.8 | 61.5 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.2 | 3.3 | 3.2 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.043 | -0.324 | -0.009 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.773 | 0.622 | 0.794 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9HDE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-11-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 232.1 - 2.522 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2577 / 0.2652 |
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 |