3W1A
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-halogenated orotate derivatives
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 77 |
| Detector technology | CCD |
| Collection date | 2006-04-22 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.240, 71.819, 123.775 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.890 - 1.420 |
| R-factor | 0.15108 |
| Rwork | 0.150 |
| R-free | 0.17902 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2e6f |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.537 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 1.420 |
| Rmerge | 0.069 |
| Number of reflections | 112625 |
| <I/σ(I)> | 8.7 |
| Completeness [%] | 98.9 |
| Redundancy | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.2 | 298 | 0.1M Cacodylate, 13% PEG3350, 0.05M Hexaamminecobalt (III) Chloride, 1mM Oxonate, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
