2XP2

Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (PF-02341066)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	80
Detector technology	CCD
Collection date	2010-03-26
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	51.633, 57.086, 104.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.760 - 1.900
R-factor	0.207
Rwork	0.207
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wgj
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.710	1.960
High resolution limit [Å]	1.860	1.860
Rmerge	0.070	0.330
Number of reflections	24837
<I/σ(I)>	16	2
Completeness [%]	92.8	64
Redundancy	5.7	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	286	CO-CRYSTALS OF ALK KINASE DOMAIN WITH PF-02341066 WERE OBTAINED AT 13 DEGREES C BY USING HANGING-DROP VAPOR-DIFFUSION. 0.5 MICROLITERS OF 1:3 MOLAR RATIO OF 14.9 MG/ML PROTEIN SOLUTION TO PF02341066 WAS MIXED WITH 0.5 MICROLITERS OF RESERVOIR SOLUTION CONTAINING 7-10% (W/V) MEPEG 5K, 0.1M MES, PH6.0-6.5 AND 0.15M (NH4)2SO4.