4ANS

Structure of L1196M,G1269A Double 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]	87
Detector technology	PIXEL
Collection date	2011-10-17
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	51.516, 57.399, 105.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.530 - 1.850
R-factor	0.201
Rwork	0.200
R-free	0.23100
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	SCALAVIS
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	105.070	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.040	0.430
Number of reflections	26466
<I/σ(I)>	23.5	3.7
Completeness [%]	96.9	82.1
Redundancy	5.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	286	CRYSTALS WERE GROWN BY THE HANGING DROP VAPOR DIFFUSION METHOD AT 13 DEGRESS CELSIUS BY MIXING 2 MICROLITERS OF PROTEIN SOLUTION WITH A RESERVOIR SOLUTION CONTAINING: 18% (W/V) PEG 3350, 0.1 M TRIS PH 8.5, 0.2M LITHIUM SULFATE, 0.1(W/V) BETA-OCTYLGLCOSIDE.