9BY4

Co-crystal structure of the kinase domain of EGFR with non-covalent osimertinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	I 2 3
Unit cell lengths	145.968, 145.968, 145.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.159 - 2.307
R-factor	0.1968
Rwork	0.196
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	103.200	2.400
High resolution limit [Å]	2.300	2.300
Number of reflections	22884	2794
<I/σ(I)>	18.5
Completeness [%]	99.9
Redundancy	16.4	16.1
CC(1/2)	0.986	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289.15	100 mM MES, pH 6.0, 0.8 M sodium citrate