6JVG

Crystal structure of human MTH1 in complex with compound MI0639

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-30
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	59.232, 67.778, 79.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.415 - 1.844
R-factor	0.1895
Rwork	0.185
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.902
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.910
High resolution limit [Å]	1.840	3.960	1.840
Rmerge	0.080	0.031	0.482
Rmeas	0.092	0.036	0.554
Rpim	0.045	0.018	0.267
Number of reflections	27900	2860	2797
<I/σ(I)>	9.7
Completeness [%]	98.5	94.7	99.7
Redundancy	3.9	3.9	3.9
CC(1/2)		0.998	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	3.75	298	30% PEG6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75