3W70

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-095

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	77
Detector technology	CCD
Collection date	2009-03-14
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	67.994, 71.848, 128.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.770 - 2.600
R-factor	0.202
Rwork	0.196
R-free	0.27490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w1m
RMSD bond length	0.012
RMSD bond angle	1.555
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	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.122	0.059	0.379
Number of reflections	17558
<I/σ(I)>	9.7		7.23
Completeness [%]	87.5	73.9	93.3
Redundancy	5	4.4	5.3

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