6EBW

hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone

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	51.790, 57.336, 103.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.430 - 2.455
R-factor	0.2456
Rwork	0.242
R-free	0.28640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.678
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]	38.430	2.543
High resolution limit [Å]	2.455	2.455
Rmerge	0.099	0.790
Rpim	0.049	0.400
Number of reflections	11277	914
<I/σ(I)>	8.81	1.4
Completeness [%]	95.3	79.62
Redundancy	4.8	4
CC(1/2)	0.998	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	14.25% PEG 3350, 2.% Tacsimate pH 7.0, 0.1M Tris Cl