7ZYQ

Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13

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	2021-02-17
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	75.890, 79.590, 89.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.820 - 2.100
R-factor	0.199
Rwork	0.198
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s89
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.820	2.200
High resolution limit [Å]	2.100	2.100
Rmeas	0.066	0.781
Number of reflections	32296	4144
<I/σ(I)>	16.92	2.75
Completeness [%]	99.9	100
Redundancy	6.73	6.66
CC(1/2)	0.999	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	27.5 % PEG3350, 100 mM MgSO4, 2 % ethylen glycole, 6.4 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)