| 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 I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-04-18 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9537 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | xia2 |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0430) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 82.233 83.652 180.130 91.85 95.99 115.61 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95370 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 89.240 | 2.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.270 | 2.270 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.101 | 1.660 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.119 | 1.943 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.063 | 1.004 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 194208 | 9525 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.60 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 96.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.963 | 0.325 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9QWK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-04-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 89.2 - 2.270 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2263 / 0.2529 |
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 |