6JVR

Crystal structure of human MTH1 in complex with compound MI1026

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
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	59.248, 68.212, 78.837
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.558 - 2.295
R-factor	0.2045
Rwork	0.198
R-free	0.26580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.151
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	2.380
High resolution limit [Å]	2.295	4.950	2.300
Rmerge	0.074	0.035	0.451
Rmeas	0.087	0.041	0.529
Rpim	0.045	0.021	0.271
Number of reflections	14495	1486	1350
<I/σ(I)>	11.1
Completeness [%]	97.6	92.9	92.8
Redundancy	3.6	3.5	3.3
CC(1/2)		0.998	0.915

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