4WD5

Crystal structure of EGFR 696-1022 T790M in complex with QL-X138

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.008
Spacegroup name	P 21 21 21
Unit cell lengths	47.575, 93.288, 163.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.644 - 3.300
R-factor	0.211
Rwork	0.210
R-free	0.23920
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3ika
RMSD bond length	0.012
RMSD bond angle	1.376
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.550
High resolution limit [Å]	3.300	3.300
Number of reflections	12127
<I/σ(I)>	11.2	2.3
Completeness [%]	100.0	100
Redundancy	10.3	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M Hepes (pH 7.5), 21% PEG6000, 0.3 M NaCl, and 5 mM tris(2-carboxyethyl)- phosphine (TCEP)