4ORM
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-23 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 64 |
| Unit cell lengths | 85.471, 85.471, 138.275 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 28.000 - 2.070 |
| R-factor | 0.18851 |
| Rwork | 0.186 |
| R-free | 0.23967 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.242 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.100 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Number of reflections | 36567 | |
| <I/σ(I)> | 39.8 | 2.3 |
| Completeness [%] | 98.9 | 99 |
| Redundancy | 7.1 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 293 | 0.16 M Ammonium sulfate, 12-13% PEG4000, 0.1 M Sodium Acetate, pH 4.8, and 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
