2YFX

Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	98
Detector technology	PIXEL
Collection date	2010-04-12
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	51.721, 57.174, 105.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.040 - 1.700
R-factor	0.208
Rwork	0.208
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xp2
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	CNX
Refinement software	CNS (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.250	1.660
High resolution limit [Å]	1.570	1.570
Rmerge	0.050	0.340
Number of reflections	43152
<I/σ(I)>	18.3	2
Completeness [%]	98.2	91.5
Redundancy	6.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	286	HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION (APPROXIMATELY 7 MG/ML)CONTAINING 0.8 MM CRIZOTINIB WERE COMBINED WITH A SOLUTION CONTAINING: 0.15 M AMMONIUM SULFATE, 10% MONOMETHYLETHER PEG5K AND 0.1M MES PH 5.6.