3W83

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-6-097

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	68.162, 71.717, 129.918
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.080 - 2.800
R-factor	0.1988
Rwork	0.194
R-free	0.29700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w7g
RMSD bond length	0.013
RMSD bond angle	1.728
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	2.850
High resolution limit [Å]	2.790	7.590	2.800
Rmerge	0.115	0.085	0.233
Number of reflections	16100
<I/σ(I)>	6.4		5.72
Completeness [%]	98.2	94	98.5
Redundancy	4.8	4.3	4.8

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