3W73

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-129

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	77
Detector technology	CCD
Collection date	2009-05-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.410, 71.957, 129.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.890 - 1.780
R-factor	0.1463
Rwork	0.144
R-free	0.18060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w1p
RMSD bond length	0.022
RMSD bond angle	2.094
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.780	3.830	1.780
Rmerge	0.078	0.046	0.419
Number of reflections	58125
<I/σ(I)>	16.8		5.84
Completeness [%]	93.8	96.4	88.6
Redundancy	4.7	5.7	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	277	0.1M Cacodylate, 13% PEG3350, 0.05M Hexaamminecobalt (III) Chloride, 1mM Oxonate, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K