3I51
Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with 4,5-dichlorocatechol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X12 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-12-01 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0028 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 90.402, 37.487, 74.993 |
Unit cell angles | 90.00, 95.23, 90.00 |
Refinement procedure
Resolution | 74.740 - 1.800 |
R-factor | 0.219 |
Rwork | 0.215 |
R-free | 0.28000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hgi |
RMSD bond length | 0.017 |
RMSD bond angle | 1.660 |
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] | 74.740 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.053 | 0.452 |
Number of reflections | 23540 | |
<I/σ(I)> | 17.8 | 3.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 4.3 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 296 | PEG 400 38%, MGCL2 0.1 M, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K |