7KYY
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM697 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(6-(trifluoromethyl)-1H-indol-3-yl)-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 | 2017-10-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97895 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 93.061, 97.254, 186.882 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.060 - 2.000 |
| R-factor | 0.1631 |
| Rwork | 0.163 |
| R-free | 0.20690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3i65 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.906 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.060 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rpim | 0.044 | 0.542 |
| Number of reflections | 115187 | 5586 |
| <I/σ(I)> | 17.55 | 1.43 |
| Completeness [%] | 99.7 | 98.3 |
| Redundancy | 7.2 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 85 mM HEPES pH 7.5, 2-propanol 8.5%, 17% PEG 4000, 15% v/v Glycerol |
