6F23

Complex between MTH1 and compound 16 (a 4-amino-7-azaindole 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	2014-11-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.972957
Spacegroup name	P 21 21 21
Unit cell lengths	59.420, 67.080, 83.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.400 - 1.840
R-factor	0.22305
Rwork	0.221
R-free	0.25872
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q93
RMSD bond length	0.012
RMSD bond angle	1.559
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	1.900
High resolution limit [Å]	1.840	1.840
Rmerge	0.148	1.877
Rpim	0.063	0.832
Number of reflections	29541	2846
<I/σ(I)>	3.9	0.5
Completeness [%]	99.7	99.3
Redundancy	6.5	6
CC(1/2)	0.996	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.6	293	23% PEG 6000, 0.28M lithium sulfate, 0.1M sodium acetate pH 3.6