3W85

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-3-139

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	68.259, 72.060, 129.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.970 - 2.000
R-factor	0.1567
Rwork	0.154
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w83
RMSD bond length	0.020
RMSD bond angle	1.982
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	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.116	0.057	0.428
Number of reflections	43249
<I/σ(I)>	8.8		4.79
Completeness [%]	99.5	97.7	100
Redundancy	4.8	4.4	4.9

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