5UGC

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	98
Detector technology	CCD
Collection date	2014-01-17
Detector	RAYONIX MX-300
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	34.722, 69.620, 112.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.640 - 1.580
R-factor	0.201
Rwork	0.199
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.800
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX (2005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.640	1.640
High resolution limit [Å]	1.580	1.580
Rmerge		0.965
Number of reflections	37945
<I/σ(I)>	20.4	1.97
Completeness [%]	100.0	100
Redundancy	5.94	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	Salt: 0.2 M Ammonium sulfate Precipitant: 19.5 %w/v PEG 8000 Buffer: 0.1 M HEPES (pH 7.50) Precipitant: 10.0 %v/v iso-propanol