3W1P
Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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 | 2007-11-11 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.321, 71.907, 124.026 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.840 - 2.000 |
| R-factor | 0.18081 |
| Rwork | 0.178 |
| R-free | 0.22744 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3w1a |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.906 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.086 | 0.281 |
| Number of reflections | 37145 | |
| <I/σ(I)> | 12.9 | 10.05 |
| Completeness [%] | 94.3 | 100 |
| Redundancy | 5.9 | 6.6 |
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 |
