7L01

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM782 (N-(1-(5-cyano-1H-pyrazol-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	2018-10-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	50.059, 158.027, 61.050
Unit cell angles	90.00, 104.60, 90.00

Refinement procedure

Resolution	33.390 - 1.600
R-factor	0.1639
Rwork	0.164
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i65
RMSD bond length	0.011
RMSD bond angle	1.116
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]	33.390	1.630
High resolution limit [Å]	1.600	1.600
Rpim	0.048	0.489
Number of reflections	114807	5062
<I/σ(I)>	17.24	1.1
Completeness [%]	95.9	85.4
Redundancy	3.6
CC(1/2)	0.990

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