3UE4

Structural and spectroscopic analysis of the kinase inhibitor bosutinib binding to the Abl tyrosine kinase domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	77
Detector technology	PIXEL
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 2 21 21
Unit cell lengths	56.860, 113.760, 127.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.820 - 2.424
R-factor	0.192
Rwork	0.188
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.059
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.820	2.560
High resolution limit [Å]	2.424	2.424
Rmerge	0.112	0.552
Number of reflections	18506
<I/σ(I)>	13.5	3.1
Completeness [%]	93.8	94.8
Redundancy	5.9	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1M Ammonium Acetate 0.1M BisTris pH 5.5 11% PEG 10K, VAPOR DIFFUSION, HANGING DROP, temperature 298K