6E0R

hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	51.664, 57.277, 102.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.363 - 2.303
R-factor	0.2407
Rwork	0.237
R-free	0.29600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.287
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]	38.363	2.390
High resolution limit [Å]	2.303	2.303
Rmerge	0.055	0.275
Rmeas	0.060	0.301
Number of reflections	13749	1111
<I/σ(I)>	19.33	5.8
Completeness [%]	95.1	80.7
Redundancy	6.2
CC(1/2)	0.999	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	16.75% PEG 3350, 2.% Tacsimate pH 7.0, 0.1M Tris Cl