9GC4

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	2020-10-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	134.524, 84.246, 96.465
Unit cell angles	90.00, 121.29, 90.00

Refinement procedure

Resolution	26.910 - 2.415
R-factor	0.218
Rwork	0.216
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.910
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]	65.850	2.633
High resolution limit [Å]	2.415	2.415
Number of reflections	23451	1173
<I/σ(I)>	6.6
Completeness [%]	78.0
Redundancy	3.4
CC(1/2)	0.996	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	alcohols 10%, MB1 0.1M pH 6.5, EDO_P8K 30%w/v (morpheus screen D2)