| 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 | 2023-08-03 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9795 |
| Software | |
Data reduction #1 _software.classification | autoPROC (1.0.5) |
Data reduction #2 _software.classification | XDS (Jan 10, 2022) |
Data scaling #1 _software.classification | Aimless (0.7.9) |
Data scaling #2 _software.classification | STARANISO (2.3.94) |
Phasing _software.classification | PHENIX (1.21.2-5419) |
Refinement _software.classification | PHENIX (1.21.2-5419) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 52.853 75.087 165.134 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 68.350 | 68.350 | 2.770 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.550 | 8.080 | 2.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.215 | 0.060 | 1.682 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.224 | 0.063 | 1.803 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.062 | 0.019 | 0.626 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15881 | 794 | 794 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.90 | 21.10 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.9 | 99.9 | 63.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.9 | 11.5 | 8.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.999 | 0.464 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9IF9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-02-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.3 - 2.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2108 / 0.2108 |
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 |