6QKM
Diallyl trisulfide inhibited sulfur oxygenase reductase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-13 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | I 4 |
| Unit cell lengths | 162.012, 162.012, 153.860 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 76.900 - 2.102 |
| R-factor | 0.1651 |
| Rwork | 0.164 |
| R-free | 0.21180 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2cb2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.925 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.900 | 2.230 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmeas | 0.134 | 1.065 |
| Rpim | 0.048 | 0.247 |
| Number of reflections | 226318 | |
| <I/σ(I)> | 10.4 | |
| Completeness [%] | 99.3 | 99.1 |
| Redundancy | 3.4 | 3.83 |
| CC(1/2) | 0.995 | 0.555 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | 0.1 M sodium acetate pH 4.6, 2 M sodium formate |
