| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU FR-E DW |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-12-14 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54184 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | XDS |
Phasing _software.classification | MrBUMP |
Refinement _software.classification | PHENIX (1.18.2_3874) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.901 72.213 70.139 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54184 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 14.050 |
High resolution limit [Å] _reflns.d_resolution_high | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.028 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.031 |
Rpim _reflns.pdbx_Rpim_I_all | 0.013 |
| Total number of observations | - |
Total number unique _reflns.number_obs | 4028 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 61.28 |
Completeness [%] _reflns.percent_possible_obs | 98.9 |
Multiplicity _reflns.pdbx_redundancy | 5.2 |
CC(1/2) _reflns.pdbx_CC_half | 1.000 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8HT3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-12-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 14.1 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1946 / 0.2533 |
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 |