6S8A

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

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	142.000, 142.000, 142.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.900 - 2.600
R-factor	0.1866
Rwork	0.185
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j9z
RMSD bond length	0.004
RMSD bond angle	0.745
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]	44.900	2.700
High resolution limit [Å]	2.600	2.600
Rmeas	0.079	1.802
Number of reflections	14819	1572
<I/σ(I)>	25.86	2.04
Completeness [%]	100.0	100
Redundancy	19.95	21.13
CC(1/2)	1.000	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.15 K-Na-tartrate, 100 mM Na-MES (pH 6.5), 2 % 1,3-Propanediol, 5.3 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