7ZYM

Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib

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	2018-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9150
Spacegroup name	I 2 3
Unit cell lengths	146.100, 146.100, 146.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.180 - 2.500
R-factor	0.1939
Rwork	0.192
R-free	0.22370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s89
RMSD bond length	0.003
RMSD bond angle	0.561
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]	42.180	2.600
High resolution limit [Å]	2.500	2.500
Rmeas	0.166	1.464
Number of reflections	18104	1985
<I/σ(I)>	12.51	2.1
Completeness [%]	100.0	100
Redundancy	19.66	19.47
CC(1/2)	0.996	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.4 K-Na-tartrate, 100 mM Na-MES (pH 6.5), 3.5 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