7ZYP

Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9

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	I 2 3
Unit cell lengths	141.800, 141.800, 141.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.840 - 2.800
R-factor	0.2002
Rwork	0.199
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s89
RMSD bond length	0.003
RMSD bond angle	0.601
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]	44.840	2.900
High resolution limit [Å]	2.800	2.800
Rmeas	0.139	2.831
Number of reflections	11850	1162
<I/σ(I)>	21.67	2.11
Completeness [%]	100.0	100
Redundancy	38.28	42.91
CC(1/2)	1.000	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.5 K-Na-tartrate, 100 mM Na-MES (pH 7.5), 5.5 mg/mL EGFR-WT (in 100 mM NaCl, 25 mM Tris-HCl, 10 % glycerol, 1 mM TCEP) pH 8.0) 1 ul reservoir + 1 ul solution