3HJQ
Crystal structure of catechol 1,2-dioxygenase from Rhodococcus opacus 1CP in complex with 3-methylcatechol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-01-01 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 88.938, 37.585, 74.810 |
| Unit cell angles | 90.00, 94.96, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.22936 |
| Rwork | 0.227 |
| R-free | 0.27349 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3hgi |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.669 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0044) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.770 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.098 | 0.515 |
| Number of reflections | 15870 | |
| <I/σ(I)> | 10 | 2.7 |
| Completeness [%] | 94.0 | 90.9 |
| Redundancy | 2.8 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 39% PEG 400, 0.1 M Hepes, 0.1 M magnesium chloride, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K |
