22FF
Crystal structure of thioredoxin gluthathione reductase from Schistosoma japonicum with the U597C mutation in complex with auranofin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-12-18 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 84.140, 86.550, 184.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.513 - 1.840 |
| Rwork | 0.190 |
| R-free | 0.22430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.587 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.520 | 1.890 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Number of reflections | 117177 | 8552 |
| <I/σ(I)> | 15.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 12.9 | |
| CC(1/2) | 0.999 | 0.645 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 295.15 | 4% Tacsimate (pH 6.5-8.0) and 15-20% PEG 3350 |
