6JVO

Crystal structure of human MTH1 in complex with compound MI1022

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	58.978, 68.185, 78.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.795 - 1.902
R-factor	0.195
Rwork	0.190
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr1
RMSD bond length	0.007
RMSD bond angle	0.946
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.062	0.039	0.289
Rmeas	0.071	0.045	0.329
Rpim	0.034	0.022	0.155
Total number of observations	112714
Number of reflections	25591	2721	2523
<I/σ(I)>	16.2
Completeness [%]	99.8	99.1	99.8
Redundancy	4.4	4.1	4.3
CC(1/2)		0.997	0.945

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