| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | Agilent SuperNova |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-07-14 |
Detector _diffrn_detector.type | RIGAKU HyPix-6000HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54056 |
| Software | |
Data reduction _software.classification | CrysalisPro |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 51.353 75.039 149.032 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54056 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.360 | 2.660 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.550 | 2.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.119 | 0.676 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.143 | 0.830 |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 17974 | 2215 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.20 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.7 | 95.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.8 | 2.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.983 | 0.604 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7QTC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-01-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.4 - 2.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2023 / 0.2483 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2ZAL |