| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | FREE ELECTRON LASER |
Source details _diffrn_source.type | EUROPEAN XFEL BEAMLINE SPB/SFX |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | European XFEL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | SPB/SFX |
Temperature [K] _diffrn.ambient_temp | 293 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-08-27 |
Detector _diffrn_detector.type | AGIPD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.33 |
| Software | |
Data reduction _software.classification | CrystFEL (v.0.10.2) |
Data scaling _software.classification | CrystFEL (Partialator v.0.10.2) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.21rc_5156) |
| 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} | 56.45 115.05 69.80 90.00 92.68 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.33000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.790 | 2.280 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 2.200 |
| Rmerge | - | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 45135 | 45048 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.88 | 0.71 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1282.2 | 965.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.992 | 0.569 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9F4I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-04-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.5 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1907 / 0.2314 |
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 |