9MBE

Neutron crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 8-oxo-dGTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	45.850, 48.160, 124.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.050 - 1.700
Rwork	0.215
R-free	0.23970
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.573
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.080	1.750	1.440
High resolution limit [Å]	1.400	1.700	1.400
Rmerge	0.042	0.387	0.203
Number of reflections	53822	1945	3846
<I/σ(I)>	26.7
Completeness [%]	97.8
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	sodium citrate, cacodylate, NaCl
1	VAPOR DIFFUSION		293	sodium citrate, cacodylate, NaCl