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 |