7R7K

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	87
Detector technology	PIXEL
Collection date	2011-06-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	51.602, 57.389, 105.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.720 - 1.831
R-factor	0.1952
Rwork	0.194
R-free	0.22110
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2xp2
RMSD bond length	0.008
RMSD bond angle	0.910
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]	52.720	1.930
High resolution limit [Å]	1.830	1.830
Rmerge	0.057	0.470
Rpim	0.026	0.211
Number of reflections	28124	4020
<I/σ(I)>	23.3
Completeness [%]	99.4	98.8
Redundancy	6.5	6.7

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