5IUG

Crystal Structure of Anaplastic Lymphoma Kinase (ALK) in complex with 5a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-06
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	51.913, 56.495, 102.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.280 - 1.930
R-factor	0.1844
Rwork	0.183
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.929
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	2.000
High resolution limit [Å]	1.930	4.150	1.930
Rmerge	0.066	0.033	0.455
Rmeas	0.073
Rpim	0.030
Total number of observations	132249
Number of reflections	23378
<I/σ(I)>	12.9
Completeness [%]	99.4	96.6	99.9
Redundancy	5.7	5.3	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.6	277	18% PEG2000 MME, 0.1 M Tris-HCl pH 8.6