| 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 | 2023-12-19 |
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 | AutoSol |
Refinement _software.classification | PHENIX (1.21_5207) |
| 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} | 74.713 74.713 156.010 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 | 37.360 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.020 | 2.020 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.105 | 0.300 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.337 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.023 | 0.149 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 54278 | 916 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 47.00 | 5.93 |
Completeness [%] _reflns.percent_possible_obs | 97.7 | - |
Multiplicity _reflns.pdbx_redundancy | 18.9 | - |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.911 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9BED |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-04-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.4 - 2.020 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1506 / 0.2048 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |