7KYK

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM589 (ethyl 3-methyl-4-((4-(trifluoromethyl)benzo[d]oxazol-7-yl)methyl)-1H-pyrrole-2-carboxylate)

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	2016-06-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	92.158, 97.542, 186.332
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.110 - 2.150
R-factor	0.1838
Rwork	0.183
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i65
RMSD bond length	0.004
RMSD bond angle	0.506
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.190
High resolution limit [Å]	2.150	2.150
Rpim	0.039	0.668
Number of reflections	92373	4445
<I/σ(I)>	19.1	1.1
Completeness [%]	99.1
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.17 M Ammonium acatete, 0.085 M sodium citrate pH 5.6, PEG4000 25.5% v/v, 15% v/v Glycerol