3W7P

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with TT2-4-031

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	2012-12-01
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	67.907, 71.784, 129.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.670 - 1.700
R-factor	0.1424
Rwork	0.141
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w7h
RMSD bond length	0.023
RMSD bond angle	2.231
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.099	0.075	0.396
Number of reflections	70655
<I/σ(I)>	7.5		5.58
Completeness [%]	99.9	98.9	100
Redundancy	7.3	6.8	7.3

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