7AEI

Studies Towards a Reversible EGFR C797S Triple Mutant Inhibitor Series

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9898
Spacegroup name	I 2 3
Unit cell lengths	145.650, 145.650, 145.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.060 - 2.650
R-factor	0.196
Rwork	0.194
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house
RMSD bond length	0.010
RMSD bond angle	1.190
Data reduction software	xia2
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.060	2.720
High resolution limit [Å]	2.650	2.650
Rmerge	0.063	0.935
Rmeas	0.068	0.996
Rpim	0.023	0.341
Total number of observations	128862	9128
Number of reflections	15041	1088
<I/σ(I)>	17.5	1.7
Completeness [%]	99.8	98.2
Redundancy	8.6	8.4
CC(1/2)	0.998	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	Trisodium citrate 0.68M