| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-04-27 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.272 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.16) |
| 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} | 31.021 35.939 64.043 86.01 86.51 65.28 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.27200 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.630 | 1.657 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.599 | 1.599 |
| Rmerge | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.097 | 0.447 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.038 | 0.192 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 29102 | 2868 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 88.10 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 87.8 | 85.6 |
Multiplicity _reflns.pdbx_redundancy | 6.5 | - |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.928 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9DDU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-08-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 1.599 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1928 / 0.2179 |
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 |