9DI6

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM679 (ethyl 1,4-dimethyl-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrazole-3-carboxylate)

This is a non-PDB format compatible entry.

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	2018-03-14
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97924
Spacegroup name	P 61 2 2
Unit cell lengths	73.768, 73.768, 328.285
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.790 - 2.410
R-factor	0.198
Rwork	0.195
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.469
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Number of reflections	21869	1060
<I/σ(I)>	35.26	1.25
Completeness [%]	99.9	100
Redundancy	17.8	16.4
CC(1/2)	0.964	0.551

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.1	293	12% Ethylene Glycol, 0.13M Citric Acid pH 4.1, 9% PEG6000