6P1D

Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor

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	2018-04-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	71.946, 101.812, 86.510
Unit cell angles	90.00, 101.04, 90.00

Refinement procedure

Resolution	65.170 - 2.400
R-factor	0.1954
Rwork	0.195
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d41
Data reduction software	DIALS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.170	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.100	0.358
Rmeas	0.118	0.426
Rpim	0.062	0.229
Total number of observations	167295	11646
Number of reflections	47635	3483
<I/σ(I)>	7.8	2.7
Completeness [%]	99.5	99.2
Redundancy	3.5	3.3
CC(1/2)	0.993	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1 M Bis-Tris, 29% PEG 3350, 5.0 mM TCEP