9MBF

Neutron crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 2-oxo-dATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	46.386, 47.421, 123.894
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.750 - 2.100
R-free	0.24600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.037
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]	37.660	2.210	1.590
High resolution limit [Å]	1.500	2.100	1.500
Rmerge	0.035	0.533	0.075
Number of reflections	44748	2384	3279
<I/σ(I)>	36.4
Completeness [%]	99.8
Redundancy	6.5

Crystallization Conditions

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