| 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 | DIAMOND BEAMLINE I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-10-15 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95373 |
| Software | |
Data reduction #1 _software.classification | DIALS |
Data reduction #2 _software.classification | xia2 |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | STARANISO (v3.347 1-Sep-2022) |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | REFMAC (5.8.0352) |
Refinement #2 _software.classification | PDB-REDO |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 157.471 157.471 212.339 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95373 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 115.010 |
High resolution limit [Å] _reflns.d_resolution_high | 2.393 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.564 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.569 |
Rpim _reflns.pdbx_Rpim_I_all | 0.073 |
| Total number of observations | - |
Total number unique _reflns.number_obs | 70836 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.40 |
Completeness [%] _reflns.percent_possible_obs | 96.3 |
Multiplicity _reflns.pdbx_redundancy | 60.8 |
CC(1/2) _reflns.pdbx_CC_half | 1.000 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8C41 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-12-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 115.0 - 2.393 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1922 / 0.2432 |
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 |