4FNZ

Crystal structure of human anaplastic lymphoma kinase in complex with piperidine-carboxamide inhibitor 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-09-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	51.496, 58.059, 105.046
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.530 - 2.600
R-factor	0.202
Rwork	0.198
R-free	0.26070
RMSD bond length	0.008
RMSD bond angle	1.209
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.142	0.061	0.638
Number of reflections	10173
<I/σ(I)>	5.7
Completeness [%]	99.5	99.9	95.2
Redundancy	6.5	6.2	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	18% PEG 5000 monomethyl ether, 200 mM ammonium sulfate, 5 mM dithiothreitol, 100 mM MES (pH 6.5), VAPOR DIFFUSION, HANGING DROP, temperature 277K