3W84

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-6-101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	77
Detector technology	CCD
Collection date	2010-06-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.276, 71.676, 129.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.340 - 1.930
R-factor	0.202
Rwork	0.199
R-free	0.25430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w7m
RMSD bond length	0.018
RMSD bond angle	1.880
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]	30.000	30.000	2.000
High resolution limit [Å]	1.930	4.150	1.930
Rmerge	0.138	0.068	0.403
Number of reflections	48677
<I/σ(I)>	7.8		7.69
Completeness [%]	99.5	97.5	100
Redundancy	6.9	6	7.1

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