| 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, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2025-04-05 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X CdTe 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.3000 |
| Software | |
Data reduction _software.classification | XDS (Jan 19, 2025 (BUILT 20250327)) |
Data scaling #1 _software.classification | Aimless (0.7.4) |
Data scaling #2 _software.classification | STARANISO (2.3.74 (20210424)) |
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} | 67.838 101.727 104.045 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.30000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 72.740 | 1.700 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.550 | 1.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.061 | 0.803 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.064 | 0.880 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.018 | 0.353 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 66567 | 3329 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.80 | 1.80 |
Completeness [%] _reflns.percent_possible_obs | 92.1 | - |
Multiplicity _reflns.pdbx_redundancy | 11.6 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.686 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9SDM |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-08-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.4 - 1.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1874 / 0.2311 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |