9EWS

Optimisation of Potent, Efficacious, Selective and Blood-Brain Barrier Penetrating Inhibitors Targeting 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	2020-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 2 2 21
Unit cell lengths	91.561, 105.019, 84.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.390 - 2.435
R-factor	0.2303
Rwork	0.225
R-free	0.32550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.930
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]	53.390	2.857
High resolution limit [Å]	2.435	2.435
Number of reflections	5401	271
<I/σ(I)>	6.4
Completeness [%]	85.1
Redundancy	9.9
CC(1/2)	0.997	0.471

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	17 % PEG8000, 0.2 M NH4I, 0.1 M PCTP pH 7.5