7R7R

Structure of Human Anaplastic Lymphoma Kinase Domain in complex with ((2~{R})-2-[5-[6-amino-5-[(1~{R})-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridyl]-4-methyl-thiazol-2-yl]propane-1,2-diol)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	95
Detector technology	PIXEL
Collection date	2011-08-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	51.496, 57.408, 104.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.450 - 1.935
R-factor	0.1929
Rwork	0.191
R-free	0.22730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2xp2
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	CNS
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.410	2.040
High resolution limit [Å]	1.930	1.930
Rmerge	0.060	0.471
Rpim	0.027	0.219
Number of reflections	23963	3444
<I/σ(I)>	21.8
Completeness [%]	100.0
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