9GC5

Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations

This is a non-PDB format compatible entry.

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	2021-06-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	35.872, 76.154, 77.967
Unit cell angles	66.88, 83.58, 87.00

Refinement procedure

Resolution	16.380 - 1.909
R-factor	0.2216
Rwork	0.220
R-free	0.26120
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 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.350	2.101
High resolution limit [Å]	1.909	1.909
Number of reflections	37199	1861
<I/σ(I)>	6.6
Completeness [%]	88.3
Redundancy	2.8
CC(1/2)	0.998	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 8K 12%w/v, LiSO4 0.5M