| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2021-11-24 |
Detector _diffrn_detector.type | RIGAKU SATURN 944+ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | SHELXDE |
Model building #1 _software.classification | Coot |
Model building #2 _software.classification | SHELXE |
Refinement _software.classification | PHENIX (1.20 4438) |
| 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} | 55.21 80.66 86.82 90.000 104.065 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 6.710 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.032 | 0.016 | 0.443 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.033 | 0.017 | 0.470 |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 117524 | 1380 | 8375 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 53.85 | 204.54 | 4.66 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 99.4 | 96.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.4 | 28.5 | 8.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.999 | 0.924 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7T7J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-12-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.6 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1284 / 0.1602 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |