6F33

Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) in complex with AMPNPP

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	PIXEL
Collection date	2014-08-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	74.492, 126.935, 112.245
Unit cell angles	90.00, 96.75, 90.00

Refinement procedure

Resolution	47.260 - 3.000
R-factor	0.246
Rwork	0.245
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xr9
RMSD bond length	0.007
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	Aimless (1.6.18)
Phasing software	REFMAC (5.7.0029)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.260	3.000
High resolution limit [Å]	2.900	2.900
Number of reflections	45100
<I/σ(I)>	2.4
Completeness [%]	98.2
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	292	0.2 M KCl, 0.1 M MgAcetate, 0.05 NaCacodylate pH 6.0, 10.2% PEG8000, 1 mM CaCl2, 0.1 mM ZnSO4