7A2A

Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001

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	2020-06-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	75.180, 83.730, 92.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.840 - 1.900
R-factor	0.1954
Rwork	0.194
R-free	0.21710
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]	47.840	2.000
High resolution limit [Å]	1.900	1.900
Rmeas	0.063	1.698
Number of reflections	46627	6548
<I/σ(I)>	21.34	2.09
Completeness [%]	100.0	100
Redundancy	13.27	14.16
CC(1/2)	0.999	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25 % PEG3350, 100 mM MgSO4, 4 % ethylen glycole, 5.0 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)