| 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 | 2022-05-20 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97948 |
| Software | |
Data reduction _software.classification | XDS (Jan 10, 2022 (BUILT 20220110)) |
Data scaling #1 _software.classification | Aimless (0.7.7) |
Data scaling #2 _software.classification | STARANISO (2.3.79 (20211010)) |
Phasing _software.classification | PHASER (2.8.3) |
Model building _software.classification | Coot (0.9.8.1) |
Refinement _software.classification | PHENIX (1.19.2_4158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 91.760 38.833 111.209 90.00 96.65 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97948 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 110.461 |
High resolution limit [Å] _reflns.d_resolution_high | 3.184 |
| Rmerge | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.176 |
Rpim _reflns.pdbx_Rpim_I_all | 0.069 |
| Total number of observations | - |
Total number unique _reflns.number_obs | 4022 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.20 |
Completeness [%] _reflns.percent_possible_obs | 59.2 |
Multiplicity _reflns.pdbx_redundancy | 6.4 |
CC(1/2) _reflns.pdbx_CC_half | 0.997 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9RXY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-07-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.6 - 3.184 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2999 / 0.3391 |
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 |