6EHH

Crystal structure of mouse MTH1 mutant L116M with inhibitor TH588

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	2017-08-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	58.673, 142.088, 58.750
Unit cell angles	90.00, 107.52, 90.00

Refinement procedure

Resolution	47.400 - 2.400
R-factor	0.25118
Rwork	0.249
R-free	0.29924
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mzg
RMSD bond length	0.006
RMSD bond angle	1.060
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]	47.400	2.490
High resolution limit [Å]	2.400	2.400
Rmeas	0.271	1.445
Number of reflections	35400	3577
<I/σ(I)>	5	1.1
Completeness [%]	99.0	95.4
Redundancy	3.9	3.8
CC(1/2)	0.981	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium nitrate, 34% (w/v) PEG 3350, 0.01 M copper (II) chloride dihydrate, 2 mM TCEP, 10 mM TH588, 6 mM MgCL2.