5OTM

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

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	CCD
Collection date	2011-03-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91801
Spacegroup name	P 21 21 21
Unit cell lengths	59.581, 67.237, 79.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.570 - 1.800
R-factor	0.19861
Rwork	0.196
R-free	0.24688
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr1
RMSD bond length	0.008
RMSD bond angle	1.326
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]	47.570	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.085	0.823
Number of reflections	29598	1705
<I/σ(I)>	13.7	2.1
Completeness [%]	98.9	97.7
Redundancy	4.5	4.5
CC(1/2)	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	3.7	293	26% w/v PEG6000, 0.1 M Sodium acetate trihydrate pH 3.7, 0.2 M LiSO4, 3 mM O6-methyl-2'-dGTP, 2 mM TCEP