| 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 | MAX IV BEAMLINE BioMAX |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MAX IV |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BioMAX |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-12-05 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.72931 |
| Software | |
Data reduction _software.classification | autoPROC |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHENIX (1.21rc1_5127) |
Refinement _software.classification | PHENIX (1.21rc1_5127) |
| 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} | 102.342 158.093 69.274 90.000 124.593 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.72931 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 79.050 | 1.780 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.620 | 1.720 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.117 | 1.585 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.127 | 0.127 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.047 | 0.628 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 79380 | 3969 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.90 | 1.50 |
Completeness [%] _reflns.percent_possible_obs | 69.2 | - |
Multiplicity _reflns.pdbx_redundancy | 7.2 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.452 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9S1S |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-07-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.8 - 1.620 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1678 / 0.2067 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |