5NGS

Crystal structure of human MTH1 in complex with inhibitor 6-[(2-phenylethyl)sulfanyl]-7H-purin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	60.180, 68.373, 81.121
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.200 - 1.850
R-factor	0.21738
Rwork	0.216
R-free	0.24832
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr1
RMSD bond length	0.011
RMSD bond angle	1.345
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]	28.200	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.068	0.787
Number of reflections	28944	1715
<I/σ(I)>	19.8	2.5
Completeness [%]	99.9	97
Redundancy	7.2	7.2
CC(1/2)	0.999	0.796

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 (28% (w/v) PEG8000, 0.1 mol/L Sodium Acetate pH 4.0 and 0.2 mol/L LiSO4) in a 3:5 ratio.