7KYV

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM634 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(4-(trifluoromethyl)benzyl)-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	2017-06-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97943
Spacegroup name	P 64
Unit cell lengths	85.288, 85.288, 139.216
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.640 - 2.400
R-factor	0.1823
Rwork	0.180
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i65
RMSD bond length	0.007
RMSD bond angle	0.716
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]	42.640	2.440
High resolution limit [Å]	2.400	2.400
Rpim	0.017	0.721
Number of reflections	22433	1121
<I/σ(I)>	46.22	1.1
Completeness [%]	100.0	100
Redundancy	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	293	0.16 M AmSO4, 18% v/v PEG4000, 100 mM Sodium acetate pH 5.1, 24% v/v Glycerol