6Z96
[4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) soaked with 4-thiouracil (12.65 keV, 7.125 keV (Fe-SAD) and 6.5 keV (S-SAD) data)
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-05 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98011 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 134.666, 85.776, 39.515 |
| Unit cell angles | 90.00, 94.10, 90.00 |
Refinement procedure
| Resolution | 39.690 - 1.327 |
| R-factor | 0.1661 |
| Rwork | 0.165 |
| R-free | 0.18400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6z92 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS (Jan 31, 2020 (BUILT 20200131)) |
| Data scaling software | STARANISO (2.3.24) |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.690 | 1.500 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Rmerge | 0.077 | 1.151 |
| Rmeas | 0.083 | 1.260 |
| Number of reflections | 69773 | 3489 |
| <I/σ(I)> | 12.2 | 1.5 |
| Completeness [%] | 92.2 | |
| Redundancy | 6.8 | 6 |
| CC(1/2) | 0.998 | 0.548 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | Anaeroby, 10 mM MgCl2, 0.1 M MES, pH 5.5, 7-9% PEG 6000 |
