| 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 | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P13 (MX1) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-10-01 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.976260 |
| Software | |
Data collection _software.classification | MxCuBE (v2) |
Data reduction #1 _software.classification | autoPROC (1.1.7) |
Data reduction #2 _software.classification | XDS (Jun 30, 2023) |
Data scaling #1 _software.classification | STARANISO (2.3.74) |
Data scaling #2 _software.classification | pointless (1.13.4) |
Data scaling #3 _software.classification | Aimless (0.8.2) |
Phasing _software.classification | PHASER (2.8.3) |
Model building #1 _software.classification | BUCCANEER (3.5.2) |
Model building #2 _software.classification | Coot (0.9.8.95) |
Refinement #1 _software.classification | BUSTER (2.10.4) |
Refinement #2 _software.classification | REFMAC (5.8.0430) |
Refinement #3 _software.classification | PDB-REDO (8.11) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 66.979 66.979 45.280 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97626 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 58.010 | 2.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 2.100 |
| Rmerge | - | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 7072 | 570 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.80 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 98.5 |
Multiplicity _reflns.pdbx_redundancy | 18.5 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.939 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9HX5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-01-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 58.0 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2475 / 0.2578 |
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 |