3HHX
Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with pyrogallol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-04-04 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.542 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 89.170, 37.800, 75.040 |
| Unit cell angles | 90.00, 94.84, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.21749 |
| Rwork | 0.214 |
| R-free | 0.27836 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.661 |
| Data reduction software | CrysalisPro (Pro) |
| Data scaling software | CrysalisPro (Pro) |
| Refinement software | REFMAC (5.5.0044) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.740 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.078 | 0.392 |
| Number of reflections | 16453 | |
| <I/σ(I)> | 24.16 | 3.37 |
| Completeness [%] | 96.8 | 84.2 |
| Redundancy | 2.9 | 1.89 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 39% PEG400, 0.1 M Hepes, 0.1 M magnesium chloride, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K |
