4CQ8

Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with Genz-669178

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-02
Detector	DECTRIS PILATUS 6M
Spacegroup name	C 1 2 1
Unit cell lengths	147.820, 69.130, 103.850
Unit cell angles	90.00, 103.84, 90.00

Refinement procedure

Resolution	46.860 - 1.980
R-factor	0.1708
Rwork	0.170
R-free	0.19010
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.050	0.490
Number of reflections	69060
<I/σ(I)>	15	1.7
Completeness [%]	97.4	85.3
Redundancy	3.2	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	CO-CRYSTALS WERE GROWN BY VAPOUR DIFFUSION AT 20 DEGREES C FROM A SOLUTION OF PROTEIN AT 10 MG/ML IN BUFFER (10 MM HEPES PH 7.8, 100 MM SODIUM CHLORIDE, 5% GLYCEROL, 10 MM DTT, 1 MM LDAO) CONTAINING 2 MM L-DIHYDROOROTATE, 2 MM GENZ-669178, 10 MM LDAO, MIXED WITH AN EQUAL VOLUME OF PRECIPITANT (24% PEG 3350, 0.2M LITHIUM CHLORIDE)