| 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 | APS BEAMLINE 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-08-05 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97930 |
| Software | |
Data reduction _software.classification | XDS (Jan 26, 2018 (BUILT 20180808)) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0430) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 61.117 115.769 108.306 90.000 95.459 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97930 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 107.815 | 1.963 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.846 | 1.846 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.046 | 0.724 |
| Rmeas | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 0.515 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 98186 | 4910 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.40 | - |
Completeness [%] _reflns.percent_possible_obs | 76.4 | - |
Multiplicity _reflns.pdbx_redundancy | 3.3 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9OTL |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-05-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 107.8 - 1.846 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1865 / 0.2326 |
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 |