| 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 | ALS BEAMLINE 5.0.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-08-31 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97741 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.20.1_4487: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 54.469 232.853 118.497 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97741 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.000 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.900 | 6.240 | 2.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.260 | 0.100 | 0.804 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.316 | 0.122 | 0.990 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.177 | 0.068 | 0.568 |
Total number of observations _reflns.pdbx_number_measured_all | 48468 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 16195 | 1686 | 1510 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 2.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.3 | 92.0 | 90.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 2.9 | 2.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.888 | 0.984 | 0.545 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8T1U |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-06-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.4 - 2.910 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2061 / 0.2533 |
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 |