9GC6

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	2021-02-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	76.435, 70.934, 78.230
Unit cell angles	90.00, 112.88, 90.00

Refinement procedure

Resolution	64.420 - 1.901
R-factor	0.269
Rwork	0.266
R-free	0.32280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.073	2.154
High resolution limit [Å]	1.901	1.901
Number of reflections	33926	1697
<I/σ(I)>	7.5
Completeness [%]	90.1
Redundancy	5.2
CC(1/2)	0.998	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Peg 8K