| 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 | 2025-04-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92205 |
| Software | |
Data reduction #1 _software.classification | DIALS (3.dev.1285-g5310fec54) |
Data reduction #2 _software.classification | DIALS (3.dev.1285-g5310fec54) |
Data scaling #1 _software.classification | Aimless (0.8.2) |
Data scaling #2 _software.classification | Aimless (0.8.2) |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | REFMAC (5.8.0431 (refmacat 0.4.105)) |
Refinement #2 _software.classification | REFMAC (5.8.0431 (refmacat 0.4.105)) |
| 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} | 49.229 44.241 90.530 90.00 99.06 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 | 45.850 | 45.850 | 2.000 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.950 | 8.940 | 1.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.052 | 0.038 | 0.238 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.061 | 0.045 | 0.298 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.025 | 0.177 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28422 | 329 | 1998 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.70 | 30.20 | 4.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.1 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.5 | 5.6 | 5.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.980 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9SOP |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-09-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.7 - 1.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1914 / 0.2290 |
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 |