4WOV

CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-12
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	41.544, 63.579, 68.016
Unit cell angles	74.32, 75.48, 88.20

Refinement procedure

Resolution	36.000 - 1.800
R-factor	0.1929
Rwork	0.192
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.800	3.880
Rmerge	0.067
Number of reflections	57908
<I/σ(I)>	16.6	24.8
Completeness [%]	97.7	99.4
Redundancy	3.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	30% PEG5000 (methyl ether), 200 mM ammonium sulfate and 100 mM sodium cacodylate buffer, pH 6.5