3W88

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-200

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	77
Detector technology	CCD
Collection date	2013-01-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.90
Spacegroup name	P 21 21 21
Unit cell lengths	67.974, 71.518, 129.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.960 - 1.400
R-factor	0.1403
Rwork	0.139
R-free	0.16560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w87
RMSD bond length	0.029
RMSD bond angle	2.781
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	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.078	0.030	0.551
Number of reflections	118582
<I/σ(I)>	10.4		4.72
Completeness [%]	95.2	99.6	88.9
Redundancy	6.2	7.1	6.2

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