3AOX

X-ray crystal structure of human anaplastic lymphoma kinase in complex with CH5424802

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2010-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	52.063, 58.100, 105.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.710 - 1.750
R-factor	0.1703
Rwork	0.169
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gag
RMSD bond length	0.012
RMSD bond angle	1.360
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.860
High resolution limit [Å]	1.750	11.800	1.750
Rmerge	0.068	0.025	0.849
Rmeas		0.027	0.927
Number of reflections	33074	136	5625
<I/σ(I)>	17.06	51.6	2.5
Completeness [%]	99.9	98.6	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	PEG 550 MME, maleic acid, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K