3W87

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	77
Detector technology	CCD
Collection date	2013-01-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.90
Spacegroup name	P 21 21 21
Unit cell lengths	67.934, 71.484, 129.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.980 - 1.430
R-factor	0.1549
Rwork	0.153
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w86
RMSD bond length	0.031
RMSD bond angle	3.039
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	1.450
High resolution limit [Å]	1.430	3.880	1.430
Rmerge	0.070	0.026	0.417
Number of reflections	114002
<I/σ(I)>	9.8		4.94
Completeness [%]	97.4	99.7	96.1
Redundancy	6.5	6.7	6.4

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