4CCB

Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	87
Detector technology	CCD
Collection date	2011-01-29
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	51.545, 57.335, 104.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.270 - 2.030
R-factor	0.202
Rwork	0.201
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xp2
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.060	0.600
Number of reflections	26123
<I/σ(I)>	3.4	3.1
Completeness [%]	99.7	95.6
Redundancy	6.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	286	CRYSTALLIZATION CONDITIONS: HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION (APPROXIMATELY 13-15 MG/ML)CONTAINING 0.001 M INHIBITOR COMPOUND WERE COMBINED WITH A SOLUTION CONTAINING: 0.15 M AMMONIUM SULFATE, 9-10.5% MONOMETHYLETHER PEG5K AND 0.1M MES IN THE PH RANGE 5.3-6.5.