6I3U

Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study in Huntington's disease models

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	84.170, 167.170, 61.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.580 - 2.090
R-factor	0.19096
Rwork	0.189
R-free	0.23556
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ls8
RMSD bond length	0.007
RMSD bond angle	1.447
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.580	2.130
High resolution limit [Å]	2.090	2.090
Rmerge	0.084	0.820
Rmeas	0.093	0.978
Rpim	0.037	0.521
Number of reflections	51984	2465
<I/σ(I)>	12.8	1.2
Completeness [%]	99.5	95.4
Redundancy	6	3.2
CC(1/2)	0.999	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.4 M Sodium Malonate pH 7.0, 0.1 M Bis-Tris Propane pH 7.0