3HKP
Crystal structure determination of Catechol 1,2-Dioxygenase from Rhodococcus opacus 1CP in complex with protocatechuate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-07-03 |
| Detector | MAR555 FLAT PANEL |
| Wavelength(s) | 0.992 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 88.420, 37.390, 74.100 |
| Unit cell angles | 90.00, 96.28, 90.00 |
Refinement procedure
| Resolution | 34.400 - 1.850 |
| R-factor | 0.19725 |
| Rwork | 0.194 |
| R-free | 0.25825 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hgi |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.716 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.720 | 1.950 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 20872 | |
| <I/σ(I)> | 11.2 | 3.8 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.7 | 3.7 |
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 |
