5UG8

Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	98
Detector technology	PIXEL
Collection date	2013-06-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	34.948, 69.836, 113.252
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.440 - 1.460
R-factor	0.193
Rwork	0.192
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.800
Data scaling software	SCALA
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.440	1.540
High resolution limit [Å]	1.460	1.460
Rmerge		0.486
Number of reflections	49189
<I/σ(I)>	16.2	3.2
Completeness [%]	99.9	100
Redundancy	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286	Salt: 0.2 M Ammonium sulfate Precipitant: 11.4 %w/v PEG 8000 Buffer: 0.1 M HEPES (pH 7.50) Precipitant: 10.0 %v/v iso-propanol