3HGI
Crystal structure of Catechol 1,2-Dioxygenase from the gram-positive Rhodococcus opacus 1CP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE BW7A |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | BW7A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-10-30 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.949 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 89.794, 38.118, 76.065 |
| Unit cell angles | 90.00, 94.21, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.940 |
| R-factor | 0.20259 |
| Rwork | 0.199 |
| R-free | 0.27755 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2boy |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.573 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0044) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.800 | 2.050 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.089 | 0.264 |
| Number of reflections | 19038 | |
| <I/σ(I)> | 11.1 | 2.6 |
| Completeness [%] | 98.5 | 95.6 |
| Redundancy | 3.4 | 2.4 |
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 |
