6EDL

hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-28
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	51.571, 57.409, 103.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.420 - 2.799
R-factor	0.2314
Rwork	0.227
R-free	0.28240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.298
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.420	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.162	0.872
Rpim	0.071	0.422
Number of reflections	7935	731
<I/σ(I)>	15.1	2.72
Completeness [%]	99.2	93.13
Redundancy	6	4.8
CC(1/2)	0.995	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		278	20 mM Tris pH 8.0, 150 mM NaCl, 0.5 mM EDTA, 1 mM Benzamidine and 0.25 mM TCEP