9DIZ

Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM959 (6-cyclopropyl-2,4-dimethyl-3-((6-(trifluoromethyl)pyridin-3-yl)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	CCD
Collection date	2020-02-24
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97918
Spacegroup name	P 64
Unit cell lengths	85.224, 85.224, 139.888
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.760 - 3.100
R-factor	0.1976
Rwork	0.194
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.509
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	2.950
High resolution limit [Å]	2.900	2.900
Number of reflections	12638	613
<I/σ(I)>	10.06	1.01
Completeness [%]	99.0
Redundancy	10.3
CC(1/2)	0.970	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.6 M Ammonium sulfate, 0.1 M Citric Acid pH 5.5