4AGW

Discovery of a small molecule type II inhibitor of wild-type and gatekeeper mutants of BCR-ABL, PDGFRalpha, Kit, and Src kinases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-24
Detector	ADSC QUANTUM 315r
Spacegroup name	P 1
Unit cell lengths	40.738, 61.393, 71.814
Unit cell angles	79.57, 89.10, 90.14

Refinement procedure

Resolution	42.267 - 2.600
R-factor	0.2295
Rwork	0.226
R-free	0.27130
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.010
RMSD bond angle	1.570
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.500
Rmerge	0.110
Number of reflections	19430
<I/σ(I)>	7.2
Completeness [%]	93.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PROTEIN CONCENTRATION 0.3 MM INHIBITOR CONCENTRATION 0.5 MM METHOD HANGING DROP VAPOR DIFFUSION AT 298 K PROTEIN BUFFER 5 % DMSO, 20 MM TRIS PH 8.0, 250 MM NACL, 5 % GLYCEROL, 1 MM DTT. MOTHER LIQUOR: 100 MM MES PH 6.5, 7.5 % PEG 3350, 10 % GLYCEROL, 1 MM DTT