3HJ8
Crystal structure determination of catechol 1,2-dioxygenase from rhodococcus opacus 1CP in complex with 4-chlorocatechol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-04-05 |
Detector | OXFORD ONYX CCD |
Wavelength(s) | 1.542 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 89.572, 37.501, 74.917 |
Unit cell angles | 90.00, 95.03, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.400 |
R-factor | 0.199 |
Rwork | 0.195 |
R-free | 0.28800 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3hgi |
RMSD bond length | 0.010 |
RMSD bond angle | 1.275 |
Data reduction software | CrysalisPro (PRO) |
Data scaling software | CrysalisPro (PRO) |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.400 |
High resolution limit [Å] | 2.370 | 2.370 |
Number of reflections | 9161 | |
<I/σ(I)> | 21.16 | 2.57 |
Completeness [%] | 87.7 | 79.5 |
Redundancy | 2.03 | 1.37 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | 39% PEG400, 0.1M Hepes, 0.1M magnesium chloride, pH7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K |