5HG7

EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	98
Detector technology	PIXEL
Collection date	2012-02-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97630
Spacegroup name	P 21 21 21
Unit cell lengths	35.110, 70.000, 112.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.490 - 1.850
R-factor	0.216
Rwork	0.215
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.800
Data scaling software	SCALA
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.490	1.880
High resolution limit [Å]	1.830	1.830
Rmerge		0.752
Number of reflections	24860
<I/σ(I)>	16.8	3.5
Completeness [%]	98.6	99.9
Redundancy	12.6	12.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286	0.1 M (5.0 uL of stock 1.0 M) HEPES (pH 7.50), 0.2 M (2.5 uL of stock 4.0 M) Ammonium sulfate, 10.0 %v/v (5.0 uL of stock 100.0 %v/v) iso-propanol, 20.0 %w/v (20.0 uL of stock 50.0 %w/v) PEG 8000