2GQG

X-ray Crystal Structure of Dasatinib (BMS-354825) Bound to Activated ABL Kinase Domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2003-07-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.10000
Spacegroup name	P 43 21 2
Unit cell lengths	105.192, 105.192, 111.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
Rwork	0.208
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.127	0.052	0.509
Number of reflections	25102	2728	2455
<I/σ(I)>	7
Completeness [%]	100.0
Redundancy	7.5	7.1	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	22% w/v PEG3350, 0.2 M MgSO4, 0.1 M MES buffer, pH 6.5, vapor diffusion, hanging drop, temperature 293K