9GDV

Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations

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	2023-02-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.95374
Spacegroup name	P 21 21 21
Unit cell lengths	75.025, 82.310, 89.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.520 - 2.218
R-factor	0.235
Rwork	0.232
R-free	0.29290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.890
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.522	2.396
High resolution limit [Å]	2.218	2.218
Number of reflections	21600	1080
<I/σ(I)>	9
Completeness [%]	93.9
Redundancy	6.8
CC(1/2)	0.998	0.501

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	PEG 4K 25%w/v, (NH4)2SO4 0.2M, Na Acet 0.1M pH 4.6 TEV protease carboxypeptidase