5EA9

Crystal Structure of Trypanosoma cruzi Dihydroorotate Dehydrogenase in Complex with Neq0130

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-26
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.284, 71.863, 124.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.710
R-factor	0.1811
Rwork	0.179
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	2.369
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.710	4.640	1.710
Rmerge	0.064	0.030	0.410
Total number of observations	484462
Number of reflections	66881
<I/σ(I)>	8.6
Completeness [%]	99.8	97.7	99.7
Redundancy	7.2	6.7	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	277	100 mM CACODILATE, 13% PEG3350, 50 mM HEXAMMINECOBALT (III) CHLORIDE, 5 mM OXONATE