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 |