4FOD

Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 36

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-30
Detector	RAYONIX MX-300
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	51.717, 57.700, 105.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.200 - 2.000
R-factor	0.1796
Rwork	0.177
R-free	0.22110
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.212
Data reduction software	DENZO
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	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.088	0.032	0.557
Number of reflections	22266
<I/σ(I)>	6.6
Completeness [%]	99.5	99.4	99.2
Redundancy	4.1	3.9	3.9

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 sodium cacodylate (pH 6.5), VAPOR DIFFUSION, HANGING DROP, temperature 277K