3W7G

Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-5-013

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	67.950, 71.828, 129.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.880 - 1.550
R-factor	0.138
Rwork	0.137
R-free	0.16510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w71
RMSD bond length	0.025
RMSD bond angle	2.322
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	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.058	0.025	0.431
Number of reflections	85951
<I/σ(I)>	14.9		4.76
Completeness [%]	93.1	98	86.1
Redundancy	5.1	5.5	5.3

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