9DLK

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM1398 ((S)-3-(amino(3-chloro-4-(trifluoromethyl)phenyl)(cyclopropyl)methyl)-6-cyclopropyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-07
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97946
Spacegroup name	P 64
Unit cell lengths	85.760, 85.760, 139.507
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.990 - 2.900
R-factor	0.1899
Rwork	0.182
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.460
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	2.850
High resolution limit [Å]	2.800	2.800
Number of reflections	14438	717
<I/σ(I)>	51.04
Completeness [%]	100.0
Redundancy	11.3
CC(1/2)	0.994	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.25	293	1.5 M ammonium sulfate, 0.1 M citric Acid pH 5.25