5E93

Crystal Structure of Trypanosoma cruzi Dihydroorotate Dehydrogenase in Complex with Neq0071

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	2012-12-30
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.325, 71.789, 124.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.410
R-factor	0.1458
Rwork	0.145
R-free	0.16750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.028
RMSD bond angle	2.854
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	1.430
High resolution limit [Å]	1.410	3.830	1.410
Rmerge	0.083	0.066	0.394
Total number of observations	815540
Number of reflections	116831
<I/σ(I)>	8.4
Completeness [%]	98.5	95.2	96.6
Redundancy	7	6.7	6.8

Crystallization Conditions

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