| 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 | ESRF BEAMLINE MASSIF-3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-10-10 |
Detector _diffrn_detector.type | DECTRIS EIGER X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9677 |
| Software | |
Data processing _software.classification | autoPROC (1.0.5 20230726) |
Data reduction _software.classification | XDS (Jun 30, 2023) |
Data scaling #1 _software.classification | Aimless (0.7.13) |
Data scaling #2 _software.classification | STARANISO (2.3.94) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.4) |
| 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} | 151.664 62.730 116.549 90.00 117.84 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96770 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] | ||
|---|---|---|---|
| 1.701 Å | 0.8248 | 0.0000 | 0.5654 |
| 1.652 Å | 0.0000 | 0.0000 | 0.0000 |
| 2.124 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 | 67.055 | 67.055 | 1.807 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.653 | 5.119 | 1.653 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.098 | 0.059 | 1.175 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.106 | 0.063 | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.024 | 0.460 |
Total number of observations _reflns.pdbx_number_measured_all | 580593 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 80855 | 4043 | 4043 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.02 | 27.12 | 1.64 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical | 69.7 | - | - |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal | 91.6 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.2 | 7.1 | 7.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.996 | 0.687 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous | 69.6 | - | - |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous | 91.5 | - | - |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous | 3.7 | - | - |
CC(ano) _reflns.pdbx_CC_half_anomalous | 0.013 | - | - |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous | 0.727 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9GM3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-08-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 67.1 - 1.653 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1928 / 0.2130 |
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 |