| 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 | SSRF BEAMLINE BL10U2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL10U2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-12-10 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978530 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.14_3260: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 2 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 39.900 65.677 95.881 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97853 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.940 | 47.940 | 2.010 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.895 | 5.650 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.166 | 0.072 | 0.825 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.174 | 0.076 | 0.863 |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 38629 | 868 | 3276 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.41 | - | - |
Completeness [%] _reflns.percent_possible_obs | 99.9 | - | - |
Multiplicity _reflns.pdbx_redundancy | 11.4 | - | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.997 | 0.872 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9KU2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-12-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.8 - 1.895 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1466 / 0.1885 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | AlphaFold |