| 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 | DIAMOND BEAMLINE I23 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I23 |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-10-22 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.7552 |
| Software | |
Data reduction _software.classification | autoPROC |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | HKL2Map |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 140.893 140.893 41.037 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 2.75520 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 70.450 | 2.334 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.180 | 2.181 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.107 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 12554 | 628 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 33.30 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.7 | 67.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 90.6 | 55.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.842 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8R79 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-11-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 70.5 - 2.180 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2101 / 0.2488 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |