| 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 | 2023-05-26 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.987 |
| Software | |
Data collection _software.classification | MxCuBE |
Data processing _software.classification | autoPROC (1.0.5 20211020) |
Data reduction #1 _software.classification | autoPROC (1.0.5 20211020) |
Data reduction #2 _software.classification | XDS |
Data scaling #1 _software.classification | STARANISO |
Data scaling #2 _software.classification | Aimless (0.7.7) |
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 | P 64 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 197.886 197.886 65.284 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98700 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] | ||
|---|---|---|---|
| 2.130 Å | 1.0000 | 0.0000 | 0.0000 |
| 2.130 Å | 0.0000 | 0.0000 | 0.0000 |
| 1.727 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 | 98.943 | 98.943 | 1.967 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.736 | 5.537 | 1.736 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.161 | 0.063 | 1.429 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.166 | 0.066 | 1.490 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.043 | 0.017 | 0.421 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1474201 | 73913 | 59485 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 96838 | 4842 | 4844 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.26 | 32.67 | 1.88 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 64.2 | 100.0 | 10.3 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 96.0 | 100.0 | 70.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 15.2 | 15.3 | 12.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.705 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 64.2 | 99.9 | 10.6 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 96.0 | 99.9 | 70.3 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 7.8 | 8.1 | 6.1 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.108 | -0.179 | 0.015 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.737 | 0.627 | 0.721 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9FXD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-07-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.3 - 1.736 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1976 / 0.2215 |
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 |