| 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 VMXi |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | VMXi |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-08-10 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.7749 |
| Software | |
Data reduction _software.classification | DIALS (3.16.1) |
Data scaling _software.classification | DIALS (3.16.1) |
Phasing _software.classification | REFMAC (5.8.0419) |
Refinement _software.classification | REFMAC (5.8.0430) |
| 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} | 46.657 80.627 84.695 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.77490 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 58.390 | 1.719 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.660 | 1.660 |
| Rmerge | - | - |
| Rmeas | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.085 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 38507 | 3807 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 18.92 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 97.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 80.5 | 33.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.428 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9HS4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-12-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 58.4 - 1.660 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1422 / 0.1832 |
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 |