7N9G

Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-31
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	69.933, 166.879, 186.817
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.700 - 2.200
Rwork	0.217
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gqg
RMSD bond length	0.005
RMSD bond angle	1.289
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.700	2.260
High resolution limit [Å]	2.200	2.200
Rpim	0.030
Number of reflections	55951	4480
<I/σ(I)>	15.1
Completeness [%]	99.9	98.6
Redundancy	8.6	8.7
CC(1/2)	0.999	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	Ammonium dihydrogen phosphate