4CD0

Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	83
Detector technology	PIXEL
Collection date	2012-06-20
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	51.452, 57.667, 104.656
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.330 - 2.230
R-factor	0.198
Rwork	0.198
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xp2
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.270	2.360
High resolution limit [Å]	2.230	2.230
Rmerge	0.060	0.460
Number of reflections	15697
<I/σ(I)>	21.8	3.8
Completeness [%]	99.9	99.9
Redundancy	6.4	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	286	HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION (APPROXIMATELY 11.3 MG/ML)CONTAINING 0.001 M INHIBITOR COMPOUND WERE COMBINED WITH A SOLUTION CONTAINING: 0.2 M LITHIUM SULFATE, 18% PEG5K AND 0.1M TRIS PH 8.5.