9DIK

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM681 (N-cyclopropyl-1,4-dimethyl-5-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrazole-3-carboxamide)

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	2018-11-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97927
Spacegroup name	P 21 21 21
Unit cell lengths	68.539, 107.979, 157.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.960 - 2.100
R-factor	0.177
Rwork	0.176
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.703
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000	2.040
High resolution limit [Å]	2.010	2.010
Number of reflections	79606	3211
<I/σ(I)>	11.13
Completeness [%]	96.8
Redundancy	5.6
CC(1/2)	0.978	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	0.12 M Ammonium Acetate, 23% PEG4000, 0.1 M Sodium citrate, pH 6.1