3W7N

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-3-149

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	77
Detector technology	CCD
Collection date	2011-12-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	67.743, 72.951, 129.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.820 - 2.390
R-factor	0.1876
Rwork	0.184
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w7e
RMSD bond length	0.015
RMSD bond angle	1.893
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	2.420
High resolution limit [Å]	2.380	6.460	2.380
Rmerge	0.106	0.056	0.475
Number of reflections	25442
<I/σ(I)>	8.3		3.76
Completeness [%]	98.9	94.3	99.3
Redundancy	3.9	3.5	4

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