6JX4

Crystal structure of EGFR 696-1022 T790M in complex with AZD9291 prepared by soaking

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	I 2 3
Unit cell lengths	146.413, 146.413, 146.413
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.300 - 2.531
R-factor	0.2126
Rwork	0.211
R-free	0.24540
RMSD bond length	0.015
RMSD bond angle	1.313
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.620
High resolution limit [Å]	2.530	2.530
Rpim	0.025	0.349
Number of reflections	17527
<I/σ(I)>	35.7	2.3
Completeness [%]	100.0
Redundancy	19.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	38% PEG 300, 150 mM KCl, 0.1 M HEPES (pH 8.0), 50mM Glycyl-glycyl-glycine, 5 mM Co-enzyme A (pH 8.0), 2 mM TCEP.