6JVI

Crystal structure of human MTH1 in complex with compound MI0861

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	2016-11-30
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	59.084, 67.080, 80.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.842 - 2.249
R-factor	0.2027
Rwork	0.196
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.092
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	2.330
High resolution limit [Å]	2.249	4.840	2.250
Rmerge	0.166	0.061	0.554
Rmeas	0.180	0.066	0.606
Rpim	0.068	0.025	0.242
Number of reflections	15647	1717	1427
<I/σ(I)>	5.9
Completeness [%]	98.8	99.9	92.2
Redundancy	6.7	6.7	5.5
CC(1/2)		0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	3.75	298	30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75