| 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 | APS BEAMLINE 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-02-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97918 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.21.2_5419) |
| 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} | 51.927 48.534 124.963 90.344 85.206 70.418 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.000 | 8.130 | 3.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.148 | 0.033 | 0.883 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.200 | 0.044 | 1.227 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.135 | 0.030 | 0.849 |
Total number of observations _reflns.pdbx_number_measured_all | 38063 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 20607 | 1097 | 820 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.20 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 88.9 | 95.1 | 66.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.8 | 2.0 | 1.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.940 | 0.978 | 0.478 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9PUO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-07-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.2 - 3.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2363 / 0.2772 |
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 |