| 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 | PETRA III, DESY BEAMLINE P11 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P11 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-05-15 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0331 |
| Software | |
Data processing _software.classification | autoPROC (v1.0.5 (20240123)) |
Data reduction _software.classification | XDS (Jun 30, 2023) |
Data scaling _software.classification | Aimless (v0.7.9) |
Phasing _software.classification | PHASER (v2.8.3) |
Refinement _software.classification | PHENIX (v1.20.1-4487) |
| 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} | 69.933 69.015 83.350 90.00 90.13 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03310 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 69.930 | 1.610 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.580 | 1.580 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.132 | 1.271 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.142 | 1.370 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.053 | 0.505 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 107445 | 5343 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.00 | 2.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 98.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 7.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.985 | 0.875 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9F8R |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-05-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 53.6 - 1.580 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1926 / 0.2168 |
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 |