7CC2

Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95374
Spacegroup name	P 21 21 2
Unit cell lengths	116.489, 127.939, 56.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.390 - 2.723
R-factor	0.1964
Rwork	0.192
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qoh
RMSD bond length	0.003
RMSD bond angle	0.676
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.395	47.395	2.850
High resolution limit [Å]	2.720	9.020	2.720
Rmerge	0.144	0.041	0.753
Rmeas	0.157	0.044	0.815
Rpim	0.060	0.017	0.307
Number of reflections	23393	724	3000
<I/σ(I)>	8.7
Completeness [%]	99.5	98.5	97.6
Redundancy	6.7	6.2	6.8
CC(1/2)	0.995	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	7 % w/v Polyethylene glycol 8000, 100 mM MES pH 6.5, 20 % v/v Ethylene glycol