4YC8

C-Helix-Out Binding of Dasatinib Analog to c-Abl Kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	112.760, 127.100, 57.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.320 - 2.900
R-factor	0.1989
Rwork	0.196
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g1t
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.100	0.038	0.517
Total number of observations	134756
Number of reflections	18959
<I/σ(I)>	7.7
Completeness [%]	99.9	99.2	99.8
Redundancy	7.1	6.2	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES pH 6.5, 22% PEG 3350, 100 mM NaOAc