5HG9

EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

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	2014-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	35.205, 69.879, 113.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.800 - 2.150
R-factor	0.191
Rwork	0.188
R-free	0.24100
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.230
High resolution limit [Å]	2.150	2.150
Rmerge		0.488
Number of reflections	15819
<I/σ(I)>	13.9	3.2
Completeness [%]	99.8	99.2
Redundancy	5.2	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286	0.2 M (2.5 uL of stock 4.0 M) Ammonium sulfate, 20.0 %w/v (20.0 uL of stock 50.0 %w/v) PEG 8000, 0.1 M (5.0 uL of stock 1.0 M) HEPES (pH 7.50), 10.4545454545 %v/v (5.2272727272 uL of stock 100.0 %v/v) iso-propanol