| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-03-31 |
Detector _diffrn_detector.type | DECTRIS EIGER2 S 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95372 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0411) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 48.638 76.282 96.779 98.36 104.16 90.05 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95372 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.200 | 2.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.148 | 1.404 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.173 | 1.639 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.089 | 0.842 |
Total number of observations _reflns_shell.number_measured_all | - | 16208 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 56000 | 4465 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 5.40 | 0.60 |
Completeness [%] _reflns.percent_possible_obs | 95.1 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.349 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8TMS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-07-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.2 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2045 / 0.2401 |
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 |