8PO4

Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 33 bound to EGFR[V948R]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97623
Spacegroup name	C 1 2 1
Unit cell lengths	156.481, 71.199, 76.543
Unit cell angles	90.00, 113.00, 90.00

Refinement procedure

Resolution	43.690 - 1.621
R-factor	0.2109
Rwork	0.209
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (24-FEB-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.450	1.691
High resolution limit [Å]	1.621	1.621
Number of reflections	211586	3336
<I/σ(I)>	12.1
Completeness [%]	84.5
Redundancy	3.2
CC(1/2)	0.998	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	PEG8k