8H7X

Crystal structure of EGFR T790M/C797S mutant in complex with brigatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-18
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	50.100, 90.110, 165.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.946 - 3.404
R-factor	0.1889
Rwork	0.181
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xgn
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.950	3.610
High resolution limit [Å]	3.400	3.400
Number of reflections	10814	1729
<I/σ(I)>	11.2
Completeness [%]	99.9	100
Redundancy	7.2	7.3
CC(1/2)	0.996	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.2M sodium tartrate dibasic dihydrate, 22% PEG 3350