| 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 | 2024-04-13 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978 |
| Software | |
Data processing _software.classification | autoPROC (1.0.5) |
Data reduction _software.classification | XDS (Jun 30, 2024) |
Data scaling _software.classification | STARANISO (2.4.16) |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.21.2-5419) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 74.632 74.632 251.059 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97800 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] | ||
|---|---|---|---|
| 3.948 Å | 1.0000 | 0.0000 | 0.0000 |
| 3.948 Å | 0.0000 | 0.0000 | 0.0000 |
| 3.725 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 | 19.905 | 19.905 | 4.039 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.738 | 10.684 | 3.738 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.145 | 0.048 | 1.604 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.152 | 0.051 | 1.685 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.046 | 0.017 | 0.508 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 80984 | 3516 | 3924 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 7395 | 370 | 370 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.95 | 34.52 | 1.34 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 83.1 | 100.0 | 20.5 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 92.1 | 100.0 | 39.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.9 | 9.5 | 10.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.679 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 81.8 | 100.0 | 18.6 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 91.7 | 100.0 | 37.1 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 6.1 | 6.0 | 6.1 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | 0.141 | 0.135 | -0.030 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.788 | 1.241 | 0.670 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9HE2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-11-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 3.740 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2171 / 0.2627 |
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 |