5NGT

Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine

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	2016-09-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 2 21 21
Unit cell lengths	36.326, 60.617, 66.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.850 - 1.540
R-factor	0.18588
Rwork	0.184
R-free	0.22031
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr1
RMSD bond length	0.015
RMSD bond angle	1.708
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.850	1.560
High resolution limit [Å]	1.540	1.540
Rmerge	0.102	1.182
Number of reflections	22455	1056
<I/σ(I)>	12	1.6
Completeness [%]	1.0	96.6
Redundancy	7.2	7
CC(1/2)	0.998	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	5 mmol/L compound and 6 mmol/L MgCl2 were added to MTH1. Sitting drop vapor diffusion experiments at 293K were performed, and MTH1 (9.34 mg/mL) was mixed with reservoir solution (32% (w/v) PEG3350, 0.1 mol/L Sodium Acetate pH 4.0 and 0.2 mol/L LiSO4) in a 1:1 ratio.