4FOB

Crystal structure of human anaplastic lymphoma kinase in complex with acyliminobenzimidazole inhibitor 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-10-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.624, 57.525, 105.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.760 - 1.900
R-factor	0.2035
Rwork	0.200
R-free	0.25490
RMSD bond length	0.008
RMSD bond angle	1.257
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.071	0.042	0.604
Number of reflections	25396
<I/σ(I)>	13.2
Completeness [%]	99.5	97.8	97.9
Redundancy	5.3	5.3	4.4

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