3I4Y
Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with 3,5-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 | 90.818, 37.619, 74.817 |
| Unit cell angles | 90.00, 94.81, 90.00 |
Refinement procedure
| Resolution | 74.540 - 1.850 |
| R-factor | 0.20705 |
| Rwork | 0.204 |
| R-free | 0.26712 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hgi |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.728 |
| 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] | 74.700 | 1.950 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.050 | 0.539 |
| Number of reflections | 21143 | |
| <I/σ(I)> | 15.2 | 2.2 |
| Completeness [%] | 96.8 | 93.4 |
| Redundancy | 3.6 | 3.4 |
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 |
