5IUI

Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL12B2
Synchrotron site	SPring-8
Beamline	BL12B2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-12
Detector	ADSC QUANTUM 4r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	51.851, 57.432, 105.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.630 - 1.880
R-factor	0.1807
Rwork	0.179
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.016
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.950
High resolution limit [Å]	1.880	4.050	1.880
Rmerge	0.077	0.043	0.473
Rmeas	0.087	0.048	0.534
Rpim	0.039	0.022	0.242
Total number of observations	119571
Number of reflections	25807
<I/σ(I)>	10.5
Completeness [%]	97.9	94.2	99.3
Redundancy	4.6	4.6	4.6
CC(1/2)		0.997	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	277	18% PEG 2000 MME, 0.1M Tris-HCl pH 8.6