6JVQ

Crystal structure of human MTH1 in complex with compound MI1025

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	2018-10-02
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	59.122, 68.780, 78.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.817 - 2.197
R-factor	0.2027
Rwork	0.196
R-free	0.26630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.970
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	2.280
High resolution limit [Å]	2.197	4.730	2.200
Rmerge	0.095	0.060	0.331
Rmeas	0.115	0.072	0.401
Rpim	0.063	0.040	0.221
Number of reflections	16523	1708	1645
<I/σ(I)>	9.2
Completeness [%]	97.3	93	99.4
Redundancy	3.3	3.3	3.1
CC(1/2)		0.991	0.888

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