| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | LAUE |
Source type _diffrn_source.source | NUCLEAR REACTOR |
Source details _diffrn_source.type | ILL BEAMLINE LADI III |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ILL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | LADI III |
Temperature [K] _diffrn.ambient_temp | 291 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2024-07-08 |
Detector _diffrn_detector.type | LADI III |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.8-3.8 |
| Software | |
Data reduction #1 _software.classification | XDS |
Data reduction #2 _software.classification | LAUEGEN |
Data scaling #1 _software.classification | Aimless (0.7.15) |
Data scaling #2 _software.classification | LSCALE |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.17.1) |
| 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} | 50.799 106.522 83.303 90.000 94.634 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.920002.800003.80000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.830 | 2.000 | 1.520 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.490 | 1.900 | 1.490 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.090 | 0.423 | 1.688 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.111 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.125 | 0.209 | 1.227 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 142031 | 6352 | 7042 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.00 | 2.40 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 62.6 | 99.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.4 | - | 5.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | - | 0.725 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9SQT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-09-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.9 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2150 / 0.2780 |
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 |