3AGR

Crystal structure of nucleoside triphosphate hydrolases from Neospora caninum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-12
Detector	Bruker DIP-6040
Wavelength(s)	0.97904
Spacegroup name	I 2 2 2
Unit cell lengths	93.664, 140.776, 301.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.510 - 2.800
R-factor	0.22994
Rwork	0.228
R-free	0.26508
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.161
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	DM
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.060	0.552
Number of reflections	46635
<I/σ(I)>	40.387	3.89
Completeness [%]	93.5	94.9
Redundancy	5.7	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP			vapor diffusion, sitting drop
1	VAPOR DIFFUSION, SITTING DROP			vapor diffusion, sitting drop
1	VAPOR DIFFUSION, SITTING DROP			vapor diffusion, sitting drop