3VRK
Crystal Structutre of Thiobacillus thioparus THI115 Carbonyl Sulfide Hydrolase / Thiocyanate complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2010-03-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 4 2 2 |
| Unit cell lengths | 90.307, 90.307, 105.133 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.330 |
| R-factor | 0.1558 |
| Rwork | 0.156 |
| R-free | 0.20430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vqj |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.028 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.380 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Rmerge | 0.054 | 0.334 |
| Number of reflections | 49976 | |
| <I/σ(I)> | 60.6 | 10.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 14.1 | 13.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 1.2M AMMONIUM SULFATE, 200MM SODIIUM CHLORIDE, 30% GLYCEROL 200MM TRIS, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
