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