4FOC

Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	51.686, 57.505, 105.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.1908
Rwork	0.189
R-free	0.22520
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.195
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.063	0.031	0.648
Number of reflections	35440
<I/σ(I)>	9.9
Completeness [%]	99.9	99.5	100
Redundancy	4	3.8	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	30% PEG 5000 monomethyl ether, 200 mM ammonium sulfate, 2 mM dithiothreitol, 100 mM MES (pH 6.5) - 1:200 (w/w) chymotrypsin:ALK, VAPOR DIFFUSION, HANGING DROP, temperature 277K