3W6Y

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-2-199

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]	77
Detector technology	CCD
Collection date	2010-10-16
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.032, 71.840, 129.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.310 - 2.680
R-factor	0.1995
Rwork	0.195
R-free	0.28230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w22
RMSD bond length	0.011
RMSD bond angle	1.542
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.680	5.810	2.700
Rmerge	0.148	0.092	0.426
Rmeas	0.148
Total number of observations	88561
Number of reflections	17992
<I/σ(I)>	5.4
Completeness [%]	98.6	95.3	99.7
Redundancy	4.9	4.8	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