3HHY
Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with catechol
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 | 2007-05-02 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 88.829, 37.482, 74.479 |
| Unit cell angles | 90.00, 95.73, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.550 |
| R-factor | 0.21008 |
| Rwork | 0.208 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hgi |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.534 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.324 | 1.630 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 33822 | |
| <I/σ(I)> | 11.8 | 2 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.4 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 39% PEG400, 0.1 M magnesium chloride, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K |
