4YBK

C-Helix-Out Dasatinib Analog Crystallized with c-Src Kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	41.334, 62.213, 102.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.620 - 2.500
R-factor	0.2084
Rwork	0.206
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dgg
RMSD bond length	0.008
RMSD bond angle	0.970
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.131	0.070	0.538
Total number of observations	128811
Number of reflections	9990
<I/σ(I)>	5.4
Completeness [%]	99.8	99.8	100
Redundancy	12.9	12.1	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES, pH 6.5, 16% PEG 3350, 420 mM NaOAc