| 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 | 2024-01-20 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X CdTe 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.885603 |
| Software | |
Data reduction #1 _software.classification | autoPROC |
Data reduction #2 _software.classification | XDS (Jun 30, 2023) |
Data scaling #1 _software.classification | autoPROC (1.1.7) |
Data scaling #2 _software.classification | Aimless (0.7.13) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0267) |
| 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} | 77.291 232.312 105.519 90.00 90.35 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.88560 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 116.160 |
High resolution limit [Å] _reflns.d_resolution_high | 2.539 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.129 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 59436 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.10 |
Completeness [%] _reflns.percent_possible_obs | 97.2 |
Multiplicity _reflns.pdbx_redundancy | 2.8 |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9R2E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-04-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 116.2 - 2.540 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2109 / 0.2518 |
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 |