3HJ8
Crystal structure determination of catechol 1,2-dioxygenase from rhodococcus opacus 1CP in complex with 4-chlorocatechol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-04-05 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.542 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 89.572, 37.501, 74.917 |
| Unit cell angles | 90.00, 95.03, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.400 |
| R-factor | 0.199 |
| Rwork | 0.195 |
| R-free | 0.28800 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3hgi |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.275 |
| Data reduction software | CrysalisPro (PRO) |
| Data scaling software | CrysalisPro (PRO) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.400 |
| High resolution limit [Å] | 2.370 | 2.370 |
| Number of reflections | 9161 | |
| <I/σ(I)> | 21.16 | 2.57 |
| Completeness [%] | 87.7 | 79.5 |
| Redundancy | 2.03 | 1.37 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 39% PEG400, 0.1M Hepes, 0.1M magnesium chloride, pH7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K |
