8PNZ

Discovery and Optimisation of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations. Compound 16 bound to EGFR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	I 2 3
Unit cell lengths	143.990, 143.990, 143.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.000 - 2.510
R-factor	0.2288
Rwork	0.226
R-free	0.28450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.8 (24-FEB-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.000	2.550
High resolution limit [Å]	2.510	2.510
Number of reflections	17124	856
<I/σ(I)>	20.6
Completeness [%]	100.0
Redundancy	18.9
CC(1/2)	0.999	0.592

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.68M Na3Cit pHed to pH 7.5 using conc HCl