| 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 | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-03-28 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978565 |
| Software | |
Data collection _software.classification | MxCuBE (2.1) |
Data reduction _software.classification | XDS (VERSION Feb 5, 2021) |
Data scaling _software.classification | STARANISO (2.3.36) |
Phasing #1 _software.classification | SHELXD |
Phasing #2 _software.classification | PHASER |
Phasing #3 _software.classification | PARROT |
Model building _software.classification | Coot (0.9.8.1) |
Refinement _software.classification | BUSTER (2.10.4 (3-FEB-2022)) |
| 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} | 116.526 169.738 201.855 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97857 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.350 | 3.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.700 | 3.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.082 | 4.306 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.083 | 4.390 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.016 | 0.844 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 13191 | 217 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 21.40 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 60.1 | 13.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 27.6 | 26.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.542 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8AAJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-07-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.4 - 3.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2377 / 0.2547 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |