6S89

Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g

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	2019-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	I 2 3
Unit cell lengths	143.830, 143.830, 143.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.520 - 2.701
R-factor	0.1906
Rwork	0.188
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j9z
RMSD bond length	0.007
RMSD bond angle	0.989
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.520	2.800
High resolution limit [Å]	2.700	2.700
Rmeas	0.119	2.089
Number of reflections	13758	1398
<I/σ(I)>	14.64	1.17
Completeness [%]	100.0	99.9
Redundancy	10.01	9.59
CC(1/2)	0.999	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.35 K-Na-tartrate, 100 mM Na-MES (pH 6.5), 2 % 1,3-Propanediol, 5.5 mg/ml EGFR T790M/C797 (in 100 mM NaCl, 25mM Tris-HCl, 10 % Glycerol, 1mM TCEP, pH 8.0), 1 ul reservoir + 1 ul protein solution