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 |