3W7M

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-3-063

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	2010-11-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.224, 72.009, 129.644
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.180 - 2.400
R-factor	0.1753
Rwork	0.172
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w7d
RMSD bond length	0.013
RMSD bond angle	1.710
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	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.104	0.072	0.254
Number of reflections	24025
<I/σ(I)>	8.9		5.01
Completeness [%]	93.6	86.7	96.6
Redundancy	4.2	4	4.1

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