| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | LIQUID ANODE |
Source details _diffrn_source.type | BRUKER METALJET |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-05-04 |
Detector _diffrn_detector.type | Bruker PHOTON III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.34138 |
| Software | |
Data reduction _software.classification | PROTEUM2 (2021.10-0) |
Data scaling _software.classification | Aimless (0.7.9) |
Phasing _software.classification | MOLREP (11.9.12) |
Refinement _software.classification | REFMAC (5.8.0425) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 79.999 105.327 108.406 90.00 93.83 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.34138 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 24.430 | 1.890 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.850 | 1.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.167 | 1.836 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 76317 | 4518 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.60 | - |
Completeness [%] _reflns.percent_possible_obs | 99.9 | - |
Multiplicity _reflns.pdbx_redundancy | 6.6 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9DIE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-09-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 24.4 - 1.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1188 / 0.1674 |
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 |