| 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 | 2023-07-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS 12M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.75520 |
| Software | |
Data reduction _software.classification | XDS (Jan 10, 2022 BUILT=20220820) |
Data scaling _software.classification | Aimless (Version 0.7.9) |
Refinement _software.classification | PHENIX (1.20.1-4487-000) |
| 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} | 36.845 36.845 140.913 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.965462.75520 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.647 | 1.830 | 1.117 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.098 | 1.800 | 1.098 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.267 | 0.295 | 3.850 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.273 | 0.316 | 3.951 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.056 | 0.108 | 0.868 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 40695 | 340 | 2017 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.20 | - | 9.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 73.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 23.4 | 7.9 | 19.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.988 | 0.922 | 0.394 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8RF5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-12-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.6 - 1.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1721 / 0.2016 |
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 |