6I4B

Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) co-crystallized with 3-Hydroxy-1-methyl-5-((3-(trifluoromethyl)phenoxy)methyl)-1H-pyrazole-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-2
Synchrotron site	ESRF
Beamline	MASSIF-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.967700
Spacegroup name	P 1 21 1
Unit cell lengths	50.607, 158.121, 61.753
Unit cell angles	90.00, 105.67, 90.00

Refinement procedure

Resolution	48.725 - 1.980
R-factor	0.1939
Rwork	0.192
R-free	0.22620
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.061	48.725	2.090
High resolution limit [Å]	1.980	6.260	1.980
Rmerge		0.043	1.134
Rmeas	0.119	0.047	1.219
Rpim	0.044	0.018	0.445
Number of reflections	64341	2083	9455
<I/σ(I)>	10.3	10.8	0.7
Completeness [%]	99.2	99.6	99.9
Redundancy	7.2	7.1	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris-HCl (pH 7.5-9.5), 35 % (w/v) PEG 4000 and 50 mM sodium formate