| 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 ID23-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-11-18 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8856 |
| Software | |
Data processing _software.classification | autoPROC (1.0.5 20230222) |
Data reduction _software.classification | XDS (Jun 30, 2023) |
Data scaling #1 _software.classification | Aimless (0.7.13) |
Data scaling #2 _software.classification | STARANISO (2.3.92) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 116.417 86.988 198.228 90.00 95.76 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.88560 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] | ||
|---|---|---|---|
| 2.649 Å | 0.7892 | 0.0000 | 0.6141 |
| 4.089 Å | 0.0000 | 0.0000 | 0.0000 |
| 3.120 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 | 69.557 | 69.557 | 3.053 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.797 | 9.091 | 2.797 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.121 | 0.054 | 0.632 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.135 | 0.060 | 0.714 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.058 | 0.026 | 0.325 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 292693 | 15033 | 13399 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 58850 | 2943 | 2942 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.73 | 21.61 | 2.09 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 60.1 | 98.5 | 13.1 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 92.7 | 98.5 | 75.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.0 | 5.1 | 4.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.994 | 0.768 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 58.9 | 99.0 | 12.2 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 92.7 | 99.0 | 76.0 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 2.6 | 2.8 | 2.4 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.078 | -0.109 | -0.035 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.749 | 0.693 | 0.660 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8S5F |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-02-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 69.6 - 2.797 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2349 / 0.2548 |
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 |