5BON

Crystal structure of human Nudt15 (MTH2)

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	2014-03-15
Detector	MARRESEARCH
Wavelength(s)	0.9
Spacegroup name	P 1
Unit cell lengths	60.830, 71.676, 82.768
Unit cell angles	90.07, 90.04, 73.08

Refinement procedure

Resolution	47.598 - 1.799
R-factor	0.194
Rwork	0.193
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr0
RMSD bond length	0.004
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (dev_1631)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.500	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.035	0.747
Number of reflections	118878
<I/σ(I)>	12.95	1.4
Completeness [%]	95.8	93.9
Redundancy	1.8	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291.2	Full length NUDT15 (20 mg/ml) was crystallized in the presence of alpha-Chymotrypsin (0.2 mg/ml) in 20 mM HEPES, pH 7.5, 300 mM NaCl, 10% Glycerol, and 1 mM TCEP. Sitting drop vapour diffusion experiments at 18 degrees C were performed, and NUDT15 was mixed with reservoir solution (30% PEG3350, 0.1 M Tris pH 8.5, and 0.05 M MgCl) in a 1:1 or 1:2 ratio.