6F30

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

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	2014-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	75.270, 127.682, 113.414
Unit cell angles	90.00, 97.14, 90.00

Refinement procedure

Resolution	37.510 - 2.300
R-factor	0.197
Rwork	0.196
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xr9
RMSD bond length	0.007
RMSD bond angle	0.950
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]	37.510	2.340
High resolution limit [Å]	2.300	2.300
Rpim	0.087
Number of reflections	94004
<I/σ(I)>	9.9
Completeness [%]	99.7
Redundancy	3.4

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% (w/v) PEG8000, 1 mM CaCl2, 0.1 mM ZnSO4