| 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 | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P13 (MX1) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2025-06-16 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.05960 |
| Software | |
Data reduction _software.classification | XDS (VERSION Jan 19, 2025) |
Data scaling _software.classification | XSCALE (VERSION Jan 19, 2025) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | REFMAC (5.8.0430 (refmacat 0.4.105)) |
| 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} | 51.564 96.535 101.435 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.05960 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 50.000 |
High resolution limit [Å] _reflns.d_resolution_high | 3.060 |
Rmerge _reflns.pdbx_Rsym_value | 0.227 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 10462 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.30 |
Completeness [%] _reflns.percent_possible_obs | 99.6 |
Multiplicity _reflns.pdbx_redundancy | 12.8 |
CC(1/2) _reflns.pdbx_CC_half | 0.997 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9S50 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-07-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.3 - 3.060 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2232 / 0.2871 |
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 |