3W76

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-4-189

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	77
Detector technology	CCD
Collection date	2009-10-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	67.744, 71.694, 128.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.320 - 1.580
R-factor	0.1402
Rwork	0.139
R-free	0.17050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w1t
RMSD bond length	0.024
RMSD bond angle	2.324
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	1.610
High resolution limit [Å]	1.580	4.290	1.580
Rmerge	0.057	0.023	0.422
Number of reflections	86585
<I/σ(I)>	15		4.53
Completeness [%]	99.9	98.1	100
Redundancy	5.1	5	5.1

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