| 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 | SLS BEAMLINE X06SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X06SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-02-17 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000032 |
| Software | |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling #1 _software.classification | Aimless (0.7.9) |
Data scaling #2 _software.classification | STARANISO (2.3.87) |
Phasing _software.classification | BUSTER (2.11.8 (8-JUN-2022)) |
Refinement _software.classification | BUSTER (2.11.8 (8-JUN-2022)) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 93.205 61.383 118.741 90.00 102.52 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00003 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 33.218 | 2.172 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.855 | 1.855 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.907 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.063 | 0.982 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.024 | 0.373 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35249 | 3526 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.40 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 63.4 | 17.0 |
Multiplicity _reflns.pdbx_redundancy | 6.8 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.813 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8SC9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 33.2 - 1.855 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2116 / 0.2411 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |