3W1U
Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-111
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 77 |
| Detector technology | CCD |
| Collection date | 2008-11-14 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.923, 71.738, 129.018 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.650 - 1.850 |
| R-factor | 0.15252 |
| Rwork | 0.151 |
| R-free | 0.18515 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3w1a |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.087 |
| 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 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.085 | 0.432 |
| Number of reflections | 54690 | |
| <I/σ(I)> | 8.9 | 4.75 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.1 | 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 |
