7L0K
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM784 (3-(1-(3-methyl-4-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrrole-2-carboxamido)ethyl)-1H-pyrazole-5-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 | 52.117, 158.335, 62.767 |
Unit cell angles | 90.00, 107.28, 90.00 |
Refinement procedure
Resolution | 36.210 - 1.960 |
R-factor | 0.1794 |
Rwork | 0.179 |
R-free | 0.21340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3i65 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.987 |
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] | 36.210 | 2.000 |
High resolution limit [Å] | 1.960 | 1.960 |
Rpim | 0.044 | 0.604 |
Number of reflections | 68810 | 3388 |
<I/σ(I)> | 12.23 | 1.1 |
Completeness [%] | 98.9 | 99.4 |
Redundancy | 3.8 | 3.7 |
CC(1/2) | 0.990 | 0.503 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 293 | PEG4000 v/v 24%, 100 mM Tris-HCl, pH 8.8 |