3W86

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-96

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	77
Detector technology	CCD
Collection date	2013-01-26
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	67.893, 71.508, 129.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.640 - 1.500
R-factor	0.1446
Rwork	0.143
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w84
RMSD bond length	0.025
RMSD bond angle	2.422
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	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.057	0.037	0.409
Number of reflections	90511
<I/σ(I)>	9.7		3.95
Completeness [%]	89.0	90.2	83
Redundancy	5.7	5.9	5.4

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