4YBJ

Type II 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 1 21 1
Unit cell lengths	42.117, 120.062, 63.319
Unit cell angles	90.00, 90.26, 90.00

Refinement procedure

Resolution	43.560 - 2.610
R-factor	0.22
Rwork	0.218
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oiq
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	HKL-2000
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	2.660
High resolution limit [Å]	2.610	7.080	2.610
Rmerge	0.074	0.028	0.414
Total number of observations	145715
Number of reflections	19186
<I/σ(I)>	12.3
Completeness [%]	99.9	99.8	99.9
Redundancy	7.6	7.4	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES, pH 6.5, 20% PEG 3350, 370 mM NaOAc