5J9Z

EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1a

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	2014-04-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918840
Spacegroup name	I 2 3
Unit cell lengths	146.460, 146.460, 146.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.310 - 2.500
R-factor	0.1982
Rwork	0.196
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vjo
RMSD bond length	0.017
RMSD bond angle	1.775
Data reduction software	XDS (Nov. 2013)
Data scaling software	XSCALE (Nov. 2013)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.310		2.570
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.137	0.039	1.647
Number of reflections	18225
<I/σ(I)>	28.39	101.65	2.76
Completeness [%]	100.0	98.3	100
Redundancy	40.65
CC(1/2)	1.000

Crystallization Conditions

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