3I4V
Crystal structure determination of catechol 1,2-dioxygenase from rhodococcus opacus 1CP in complex with 3-chlorocatechol
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 | 2007-07-24 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 90.655, 37.886, 75.260 |
| Unit cell angles | 90.00, 95.31, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.2388 |
| Rwork | 0.235 |
| R-free | 0.29838 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.643 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0044) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.480 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.111 | 0.395 |
| Number of reflections | 15091 | |
| <I/σ(I)> | 6.2 | 1.5 |
| Completeness [%] | 87.2 | 90.5 |
| Redundancy | 2.2 | 2.2 |
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 |
