5J9Y

EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.920450
Spacegroup name	I 2 3
Unit cell lengths	144.390, 144.390, 144.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.660 - 2.800
R-factor	0.1854
Rwork	0.183
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.663
Data reduction software	XDS (Nov. 2013)
Data scaling software	XSCALE (2014)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.660		2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.161	0.039	1.932
Number of reflections	12497
<I/σ(I)>	18.11	59.09	1.69
Completeness [%]	100.0	97.5	100
Redundancy	20.13
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, 900 mM - 1100 mM Na/K-tartrate