| 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 MICROMAX-002 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-11-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS 200K |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | PHENIX (1.21) |
Model building _software.classification | PHENIX (1.21) |
Refinement _software.classification | PHENIX (1.21) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 74.816 74.816 156.312 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.080 | 1.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.846 | 1.846 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.081 | 0.207 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.092 | 0.297 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.149 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 67407 | 1258 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 42.92 | 3.68 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.5 | 66.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 18.3 | 3.4 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.945 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9BEB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-04-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.1 - 1.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1608 / 0.1874 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |