7YTV
Crystal structure of Aspergillus fumigatus Thioredoxin reductase in complex with auranofin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-01-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 152.814, 152.814, 135.178 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 59.432 - 3.866 |
R-factor | 0.2302 |
Rwork | 0.230 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6bpy |
Data reduction software | HKL-2000 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 132.340 | 132.340 | 4.080 |
High resolution limit [Å] | 3.866 | 12.230 | 3.870 |
Rmerge | 0.263 | 0.090 | 1.607 |
Rmeas | 0.270 | 0.095 | 1.649 |
Rpim | 0.062 | 0.028 | 0.366 |
Total number of observations | 7546 | 50543 | |
Number of reflections | 17428 | 577 | 2519 |
<I/σ(I)> | 10.8 | 28 | 2.4 |
Completeness [%] | 99.8 | 95.1 | 100 |
Redundancy | 19.2 | 13.1 | 20.1 |
CC(1/2) | 0.996 | 0.988 | 0.751 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M sodium phosphate monobasic monohydrate, 20% (w/v) PEG 3350 |