| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | RIGAKU PhotonJet-S |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-12-18 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54184 |
| Software | |
Data reduction _software.classification | CrysalisPro (43.100a) |
Data scaling _software.classification | Aimless (0.7.13) |
Phasing _software.classification | MOLREP (11.9.02) |
Refinement _software.classification | REFMAC (5.8.0430) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.011 46.467 63.839 90.000 94.596 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54184 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 18.030 |
High resolution limit [Å] _reflns.d_resolution_high | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.065 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.080 |
Rpim _reflns.pdbx_Rpim_I_all | 0.045 |
| Total number of observations | - |
Total number unique _reflns.number_obs | 15270 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.30 |
Completeness [%] _reflns.percent_possible_obs | 98.2 |
Multiplicity _reflns.pdbx_redundancy | 2.7 |
CC(1/2) _reflns.pdbx_CC_half | 0.996 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9GYQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-10-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 18.0 - 2.001 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1413 / 0.1875 |
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 |