6XL4

EGFR(T790M/V948R) in complex with AZD9291 and DDC4002

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	2019-11-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	71.542, 101.707, 86.972
Unit cell angles	90.00, 102.72, 90.00

Refinement procedure

Resolution	84.840 - 2.060
R-factor	0.2163
Rwork	0.214
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d41
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.890	84.890	2.110
High resolution limit [Å]	2.060	9.210	2.060
Rmerge	0.205	0.132	1.869
Rmeas	0.221	0.142	2.013
Rpim	0.083	0.052	0.744
Total number of observations	521790	6320	39489
Number of reflections	74581	888	5504
<I/σ(I)>	5.3	14.2	1.2
Completeness [%]	99.4	99.9	99.2
Redundancy	7	7.1	7.2
CC(1/2)	0.993	0.992	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	25% PEG 3350, 0.1 M Bis-Tris