| 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 ID30B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID30B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-03-01 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97625 |
| Software | |
Data processing _software.classification | autoPROC |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | BUSTER (2.10.4 (8-JUN-2022)) |
Refinement _software.classification | BUSTER (2.10.4 (8-JUN-2022)) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 70.156 91.184 164.219 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97625 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] | ||
|---|---|---|---|
| 1.962 Å | 1.0000 | 0.0000 | 0.0000 |
| 1.979 Å | 0.0000 | 0.0000 | 0.0000 |
| 2.430 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 | 82.109 | 82.109 | 2.098 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.962 | 6.063 | 1.962 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.137 | 0.047 | 1.022 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.154 | 0.053 | 1.194 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.070 | 0.025 | 0.604 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 256508 | 12190 | 9995 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 55487 | 2773 | 2774 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.55 | 20.93 | 1.83 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 72.9 | 99.0 | 20.3 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 89.1 | 99.0 | 47.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.6 | 4.4 | 3.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.998 | 0.468 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 70.3 | 96.9 | 18.7 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 86.2 | 96.9 | 43.3 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 2.5 | 2.5 | 1.9 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.117 | -0.294 | 0.028 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.764 | 0.642 | 0.792 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8OTN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.5 - 1.962 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1944 / 0.2330 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |