6F20

Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972
Spacegroup name	P 21 21 21
Unit cell lengths	60.150, 68.220, 82.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.630 - 2.000
R-factor	0.19921
Rwork	0.197
R-free	0.23518
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nhy
RMSD bond length	0.014
RMSD bond angle	1.625
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.630	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.041	0.213
Rmeas	0.046	0.240
Number of reflections	23476	3641
<I/σ(I)>	24.08	8.14
Completeness [%]	98.9	96.4
Redundancy	4.97	4.7
CC(1/2)	0.999	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.6	277	27% PEG6000, 0.3M Lithium sulfate, 0.1M sodium acetate pH=3.6