5AAC

Structure of C1156Y Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	87
Detector technology	CCD
Collection date	2015-05-15
Detector	MARRESEARCH RAYONIX 300
Spacegroup name	P 21 21 21
Unit cell lengths	51.541, 57.449, 104.787
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.660 - 1.700
R-factor	0.208
Rwork	0.207
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xp2
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.630	1.630
Rmerge	0.060	0.890
Number of reflections	39562
<I/σ(I)>	24.9	3
Completeness [%]	99.9	100
Redundancy	6	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	286	HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. 2 MICROLITERS OF PURIFIED PROTEIN SOLUTION (11-15 MG/ML) CONTAINING INHIBITOR COMPOUND AT A 2X STOICHIOMETRY OF INHIBITOR TO PROTEIN WERE COMBINED WITH 2 MICROLITERS OF SOLUTIONS CONTAINING: 0.2 M LITHIUM SULFATE, 17-21% PEG3350 AND 0.1M TRIS PH 7.6-8.5.