7PVJ
Crystal structure of Thioredoxin Reductase from Brugia Malayi in complex with auranofin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 147.333, 261.659, 130.289 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.360 - 3.100 |
| R-factor | 0.1882 |
| Rwork | 0.186 |
| R-free | 0.22870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3QFA_A; 4TR1 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.569 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.310 | 3.210 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.083 | 0.688 |
| Number of reflections | 46008 | 4474 |
| <I/σ(I)> | 18.6 | 3.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.8 | 13.6 |
| CC(1/2) | 0.998 | 0.904 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294.15 | 14% MPD, 0.1 M Tris/HCl pH 7.5, 5mM DTT |
