7DT2

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	2020-07-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95372
Spacegroup name	P 21 21 2
Unit cell lengths	105.692, 132.302, 56.344
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.076 - 2.300
R-factor	0.2076
Rwork	0.206
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qoh
RMSD bond length	0.003
RMSD bond angle	0.561
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.080	49.080	2.230
High resolution limit [Å]	2.160	8.930	2.160
Rmerge	0.162	0.038	1.670
Rmeas	0.175	0.042	1.817
Rpim	0.067	0.016	0.709
Total number of observations	290468	4254	22760
Number of reflections	42873	709	3569
<I/σ(I)>	7.2	28.6	0.9
Completeness [%]	99.8	99	97.7
Redundancy	6.8	6	6.4
CC(1/2)	0.997	0.999	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277.15	1% Tryptone, 0.05M Hepes sodium pH 7, 20% w/v Polyethylene glycol 3350