9DKY

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM1174 (3-((7-azaspiro[3.5]nonan-7-yl)methyl)-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one)

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	PIXEL
Collection date	2022-04-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97935
Spacegroup name	P 64
Unit cell lengths	85.303, 85.303, 140.703
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.900 - 3.300
R-factor	0.1861
Rwork	0.178
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.567
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	3.150
High resolution limit [Å]	3.100	3.100
Number of reflections	10661	540
<I/σ(I)>	24.56	1.32
Completeness [%]	100.0
Redundancy	11.3
CC(1/2)	0.968	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1.8 M Ammonium sulfate, 0.04 M Sodium Acetate pH 4.6