| 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 I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-02-24 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95374 |
| Software | |
Data reduction _software.classification | AutoProcess |
Data scaling _software.classification | AutoProcess |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.4 (20-OCT-2021)) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.303 121.380 78.998 90.00 90.18 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95374 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 79.000 | 1.980 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.945 | 1.945 |
| Rmerge | - | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 106577 | 5404 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.00 | - |
Completeness [%] _reflns.percent_possible_obs | 98.5 | - |
Multiplicity _reflns.pdbx_redundancy | 6.9 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.337 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8PWW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-07-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 79.0 - 1.945 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2301 / 0.2515 |
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 |