5UGA

Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium

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	2013-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	40.904, 69.595, 110.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.850 - 1.820
R-factor	0.235
Rwork	0.233
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
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]	58.850	1.920
High resolution limit [Å]	1.820	1.820
Rmerge		0.462
Number of reflections	28868
<I/σ(I)>	11.6	3.3
Completeness [%]	99.9	99.9
Redundancy	5.9	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	Salt: 0.2 M Ammonium sulfate Precipitant: 20.0 %w/v PEG 8000 Buffer: 0.1 M HEPES (pH 7.50) Precipitant: 13.6 %v/v iso-propanol