3UG2

Crystal structure of the mutated EGFR kinase domain (G719S/T790M) in complex with gefitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	I 2 3
Unit cell lengths	143.675, 143.675, 143.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.450 - 2.500
Rwork	0.186
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gs2
RMSD bond length	0.025
RMSD bond angle	2.202
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.450	2.640
High resolution limit [Å]	2.500	2.500
Rmerge		0.449
Number of reflections	17240
<I/σ(I)>	5.7	1.7
Completeness [%]	100.0	100
Redundancy	45.3	45.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	293	1.1M Sodium citrate, 0.1M MES PH 7.1, 5mg/ml protein, incubated overnight at 4deg with final concentration of 0.5mM gefitinib and 1% DMSO , VAPOR DIFFUSION, HANGING DROP, temperature 293K