| 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 I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2025-02-17 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92205 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.7; 23/04/21; Phil Evans) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | BUSTER (2.10.4 (23-JAN-2024)) |
| 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} | 44.588 47.937 70.844 90.00 90.82 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92205 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.700 | 39.700 | 1.740 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.710 | 9.030 | 1.710 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.324 | 0.115 | 4.776 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.351 | 0.127 | 5.164 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.133 | 0.052 | 1.950 |
Total number of observations _reflns.pdbx_number_measured_all | 224238 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 32591 | 247 | 1627 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 4.40 | 27.00 | 0.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 99.3 | 95.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 5.6 | 6.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.987 | 0.980 | 0.456 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 13SF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-10-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.8 - 1.708 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2302 / 0.2652 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 9SA2 |