6TFU

Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d

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	P 21 21 21
Unit cell lengths	76.430, 81.220, 89.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.960 - 2.000
R-factor	0.2033
Rwork	0.202
R-free	0.23300
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]	49.960	2.100
High resolution limit [Å]	2.000	2.000
Rmeas	0.068	1.171
Number of reflections	38506	5179
<I/σ(I)>	19.7	2.82
Completeness [%]	100.0	100
Redundancy	12.71	13.49
CC(1/2)	0.999	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	32.5 % PEG3350, 100 mM MgSO4, 3 % ethylen glycole 7.2 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)