7JXQ

EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063

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	2018-11-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	57.318, 74.598, 150.569
Unit cell angles	90.00, 98.69, 90.00

Refinement procedure

Resolution	66.690 - 1.830
R-factor	0.1846
Rwork	0.184
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d41
Data reduction software	xia2
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.690	66.690	1.880
High resolution limit [Å]	1.830	8.180	1.830
Rmerge	0.095	0.028	1.794
Rmeas	0.102	0.031	1.935
Rpim	0.038	0.012	0.717
Total number of observations		9157	58027
Number of reflections	215143	1312	8116
<I/σ(I)>	9.3	31.8	0.9
Completeness [%]	99.5	99.9	99.6
Redundancy	7	7	7.1
CC(1/2)	0.999	0.999	0.513

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	293	0.1 M Bis-Tris pH 5.7, 28% (w/v) PEG 3350