5NGR

Crystal structure of human MTH1 in complex with fragment inhibitor 8-(methylsulfanyl)-7H-purin-6-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	59.902, 67.842, 82.131
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.400 - 2.200
R-factor	0.21275
Rwork	0.210
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr1
RMSD bond length	0.013
RMSD bond angle	1.541
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]	48.400	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.234	2.007
Number of reflections	17597	1502
<I/σ(I)>	8.1	2
Completeness [%]	99.9	100
Redundancy	6.3	6.5
CC(1/2)	0.991	0.545

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 (30% (w/v) PEG6000, 0.1 mol/L Sodium Acetate pH 3.7 and 0.2 mol/L LiSO4 in a 1:1 ratio.