4KH5

Toxoplasma gondii NTPDase1 C258S/C268S in complex with Mg and AMPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-10
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	C 2 2 21
Unit cell lengths	73.537, 150.250, 240.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.930 - 3.000
R-factor	0.2085
Rwork	0.208
R-free	0.24310
Structure solution method	Refined with Refmac and PDB-ID 4A5B
RMSD bond length	0.007
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	38.930
High resolution limit [Å]	3.000
Number of reflections	25182
Completeness [%]	93.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	292	100 mM Tris (pH 8.8), 50 mM MgCl2, 24% (v/v) pentaerythritol propoxylate (17/8 PO/OH), 10 mM AMPNP, 10 mM magnesium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 292K