9DLY

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM1211 ((R)-3-(amino(6-(trifluoromethyl)pyridin-3-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	2022-07-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 64
Unit cell lengths	85.977, 85.977, 139.849
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.620 - 3.100
R-factor	0.1965
Rwork	0.188
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.485
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.109
Rpim		0.860
Number of reflections	12911	651
<I/σ(I)>	18.81	1
Completeness [%]	100.0	100
Redundancy	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1.76 M Ammonium sulfate, 0.04 M Sodium Acetate pH 4.6