5OTN

Crystal structure of zebrafish MTH1 in complex with O6-methyl-dGMP

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	2016-12-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	44.528, 55.379, 65.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.320 - 0.990
R-factor	0.1211
Rwork	0.121
R-free	0.13331
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hzx
RMSD bond length	0.014
RMSD bond angle	1.629
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]	28.320	1.010
High resolution limit [Å]	0.990	0.990
Rmerge	0.063	0.930
Number of reflections	90549	4198
<I/σ(I)>	14.1	1.3
Completeness [%]	99.2	94.9
Redundancy	6.3	3.7
CC(1/2)	0.999	0.418

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	0.2 M CaCl2, 0.1 M MES pH 6.0, 20% (w/v) PEG6000, 2.5 mM O6-methyl-2'-dGTP, 6 mM MgCl2