7KZ4
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM705 (N-(1-(1H-1,2,4-triazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide)
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 | 2018-08-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9724 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.914, 157.990, 63.152 |
| Unit cell angles | 90.00, 107.01, 90.00 |
Refinement procedure
| Resolution | 43.650 - 1.750 |
| R-factor | 0.1727 |
| Rwork | 0.172 |
| R-free | 0.20650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i65 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.936 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18_3855) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.650 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rpim | 0.039 | 0.565 |
| Number of reflections | 90851 | 4351 |
| <I/σ(I)> | 17.4 | 1.1 |
| Completeness [%] | 93.5 | 89.1 |
| Redundancy | 4.4 | 3.8 |
| CC(1/2) | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 293 | 50 mM MgCl2, PEG4000 v/v 28%, 100 mM Tris-HCl, pH 8.8 |
