6Z4B

Crystal Structure of EGFR-T790M/V948R in Complex with Osimertinib and EAI045

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-05
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	76.200, 79.700, 89.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.600 - 2.500
R-factor	0.2222
Rwork	0.221
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s8a
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.600	2.600
High resolution limit [Å]	2.500	2.500
Rmeas	0.109	1.085
Number of reflections	19371	2099
<I/σ(I)>	11.15	1.92
Completeness [%]	100.0	99.9
Redundancy	6.57	6.49
CC(1/2)	0.998	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	27.5 % PEG3350, 100 mM MgSO4, 4 % ethylen glycole, 4.7 mg/mL EGFR-T790M/V948R (in 100 mM NaCl, 25 mM Tris-HCl, 10 % glycerol, 1 mM TCEP, pH 8.0) 1 ul reservoir + 1 ul protein solution)