| 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 I23 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I23 |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-12-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 12M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 3.024 |
| Software | |
Data scaling _software.classification | XDS (0.7.9) |
Phasing _software.classification | AutoSol |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0430 (refmacat 0.4.105)) |
| 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} | 28.82 32.38 78.45 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 3.02400 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 27.050 | 27.050 | 1.990 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.940 | 8.910 | 1.940 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.061 | 1.823 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.060 | 0.063 | 2.039 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.014 | 0.013 | 0.872 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 5588 | 76 | 346 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 25.80 | 76.80 | 1.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.2 | 98.1 | 88.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 23.3 | 35.3 | 8.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.972 | 0.999 | 0.440 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9TCA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-11-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.1 - 1.944 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2467 / 0.2770 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |