8PO1

Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 22 bound to EGFRinsNPG [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	2018-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	84.510, 84.510, 251.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.630 - 2.110
R-factor	0.253
Rwork	0.252
R-free	0.27480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.010
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]	73.170	2.160
High resolution limit [Å]	2.110	2.110
Number of reflections	27901	2279
<I/σ(I)>	12.8
Completeness [%]	100.0
Redundancy	18.2
CC(1/2)	0.998	0.533

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	PEG 8K 10%w/v pH 0, NH4I 0.2M pH 0, PCPT 0.1M pH 7.5