| 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 | 45 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-02-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 12M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 4.5 |
| Software | |
Data processing _software.classification | autoPROC |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | xia2 |
Refinement _software.classification | PHENIX (1.20.1-4487) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 36.524 36.524 141.988 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.965462.750004.50000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 36.520 | 2.950 | 1.100 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.040 | 2.900 | 1.040 |
| Rmerge | - | - | - |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.012 | - | 0.079 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 85622 | 70 | 11714 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.18 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.9 | - | 63.6 |
Multiplicity _reflns.pdbx_redundancy | 5.7 | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.990 | 0.170 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8CRK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-03-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.5 - 1.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1675 / 0.1918 |
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 |