4ANQ

Structure of G1269A 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	51.626, 57.473, 104.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.310 - 1.760
Rwork	0.201
R-free	0.21700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2xp2
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.620	1.860
High resolution limit [Å]	1.770	1.770
Rmerge	0.050	0.440
Number of reflections	30797
<I/σ(I)>	22.6	4.1
Completeness [%]	98.5	97.4
Redundancy	6.5	6.8

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 DEGREES 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, AND 0.1(W/V) BETA-OCTYLGLCOSIDE.