9DKQ

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM1153 (4,6-dicyclopropyl-3-(3-fluoro-4-(trifluoromethyl)benzyl)-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	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2022-06-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97918
Spacegroup name	P 64
Unit cell lengths	85.615, 85.615, 140.161
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.810 - 3.150
R-factor	0.1821
Rwork	0.173
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.594
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	3.000
High resolution limit [Å]	2.950	2.950
Number of reflections	12178	646
<I/σ(I)>	13.36	1.29
Completeness [%]	100.0
Redundancy	16
CC(1/2)	1.000	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	293	1.8 M Ammonium sulfate, 0.1 M Sodium Acetate pH 5.1