6TFZ

Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19

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	2018-09-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9150
Spacegroup name	P 21 21 21
Unit cell lengths	76.500, 82.500, 90.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.100 - 1.800
R-factor	0.1757
Rwork	0.174
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j9z
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.100	1.900
High resolution limit [Å]	1.800	1.800
Rmeas	0.073	1.055
Number of reflections	53054	7769
<I/σ(I)>	20.25	2.51
Completeness [%]	99.0	98.3
Redundancy	13.29	14.02
CC(1/2)	1.000	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30 % PEG3350, 100 mM MgSO4, 4 % ethylen glycole 7.5 mg/mL EGFR T790M/V948R (in 100 mM NaCl, 25 mM Tris-HCl, 10 % glycerol, 1 mM TCEP, pH 8.0) 1 ul reservoir + 1 ul protein solution)