| 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 | SLS BEAMLINE X10SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X10SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-03-23 |
Detector _diffrn_detector.type | DECTRIS EIGER2 S 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9999 |
| Software | |
Data reduction #1 _software.classification | autoPROC |
Data reduction #2 _software.classification | XDS (VERSION Jan 31 |
Data reduction #3 _software.classification | XDS |
Data scaling #1 _software.classification | autoPROC (Version 1.1.7) |
Data scaling #2 _software.classification | Aimless |
Data scaling #3 _software.classification | XDS |
Phasing _software.classification | PHASES |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 67.458 100.962 90.426 90.00 108.33 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99990 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 64.120 | 2.418 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.377 | 2.377 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.096 | 2.333 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.093 | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.050 | 0.988 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 46172 | 2286 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.30 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 98.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.4 | 4.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.376 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9S2V |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-07-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 64.1 - 2.380 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1931 / 0.2452 |
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 |