| 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 | Excillum MetalJet D2+ 70 kV |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-01-23 |
Detector _diffrn_detector.type | Bruker PHOTON III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.342 |
| Software | |
Data reduction _software.classification | PROTEUM PLUS |
Data scaling _software.classification | SAINT |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.21_5207) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 37.549 46.899 66.209 86.005 74.022 84.760 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.34200 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.500 | 1.930 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.061 | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.068 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.029 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 41796 | 1612 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.48 | - |
Completeness [%] _reflns.percent_possible_obs | 99.0 | - |
Multiplicity _reflns.pdbx_redundancy | 4.5 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.247 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9BEZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-04-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.5 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2504 / 0.2885 |
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 |