8PO3

Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 18 bound to EGFR[V948R]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 2
Unit cell lengths	110.000, 84.360, 34.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.180 - 2.130
R-factor	0.2217
Rwork	0.219
R-free	0.26880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (24-FEB-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	110.171	1.836
High resolution limit [Å]	1.805	1.805
Number of reflections	159456	77
<I/σ(I)>	7.4
Completeness [%]	93.3
Redundancy	5.8
CC(1/2)	0.995	0.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	PEG 8K 12%w/v pH 0, PCPT 0.1M pH 5.5