5KZ0

Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	87
Detector technology	PIXEL
Collection date	2012-02-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	51.740, 57.070, 104.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.740 - 2.300
Rwork	0.180
R-free	0.26890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4cli
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	500.000
High resolution limit [Å]	2.160
Number of reflections	20573
<I/σ(I)>	7
Completeness [%]	99.9
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		286	HANGING DROP VAPOR DIFFUSION AT 13 DEGREES C. EQUAL VOLUMES OF PURIFIED PROTEIN SOLUTION(APPROXIMATELY 13-15 MG/ML)CONTAINING 0.0011M 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