4CTB

Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	87
Detector technology	CCD
Collection date	2013-01-28
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	51.886, 57.486, 105.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.550 - 1.790
R-factor	0.21
Rwork	0.208
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xp2
RMSD bond length	0.004
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.790
High resolution limit [Å]	1.730	1.730
Rmerge	0.060	0.660
Number of reflections	33876
<I/σ(I)>	27	3.1
Completeness [%]	100.0	100
Redundancy	6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	286	HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION (APPROXIMATELY 13-15 MG/ML)CONTAINING 0.001M INHIBITOR COMPOUND WERE COMBINED WITH A SOLUTION CONTAINING: 0.15M AMMONIUM SULFATE, 9-10.5% MONOMETHYLETHER PEG5K AND 0.1M MES IN THE PH RANGE 5.3-6.5.