7KZY
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM778 (3-methyl-N-(1-(5-methyl-1H-pyrazol-3-yl)ethyl)-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 | 2018-10-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.409, 158.194, 62.574 |
| Unit cell angles | 90.00, 106.24, 90.00 |
Refinement procedure
| Resolution | 33.030 - 1.750 |
| R-factor | 0.1659 |
| Rwork | 0.165 |
| R-free | 0.20400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i65 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.203 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.030 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rpim | 0.059 | 0.536 |
| Number of reflections | 90365 | 3334 |
| <I/σ(I)> | 11.64 | 1 |
| Completeness [%] | 93.2 | 68.2 |
| Redundancy | 3.5 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 293 | 50 mM MgCl2, PEG4000 v/v 24%, 100 mM Tris-HCl, pH 8.8 |
