6GJG

Plasmodium falciparum dihydroorotate dehydrogenase DHODH in complex with 3,6-dimethyl-N-(4-(trifluoromethyl)phenyl)-(1,2)oxazolo(5,4-d)pyrimidin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	58.730, 162.950, 64.740
Unit cell angles	90.00, 112.90, 90.00

Refinement procedure

Resolution	21.800 - 1.990
R-factor	0.165
Rwork	0.163
R-free	0.20600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.180
Data scaling software	STARANISO
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	163.000	2.290
High resolution limit [Å]	1.990	1.990
Rmerge	0.088	0.631
Number of reflections	35930	1795
<I/σ(I)>	11.3	2
Completeness [%]	46.8	6.7
Redundancy	3.8	3.6
CC(1/2)	0.997	0.631

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	24% PEG 3350, 100 mM potassium fluoride, 100 mM MES pH 6.5