6TG1

Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b

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	2018-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	78.000, 82.800, 91.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.258 - 1.600
R-factor	0.1824
Rwork	0.181
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j9z
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.260	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.052	1.104
Number of reflections	78635	12873
<I/σ(I)>	16.22	1.42
Completeness [%]	99.7	99.4
Redundancy	6.61	6.55
CC(1/2)	1.000	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	27.5 % PEG3350, 100 mM MgSO4, 2 % ethylen glycole 7.0 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)