5GTZ

Crystal structure of EGFR 696-1022 T790M in complex with JTS-1-39

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	I 2 3
Unit cell lengths	146.177, 146.177, 146.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.198 - 2.999
R-factor	0.1908
Rwork	0.189
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2jit
RMSD bond length	0.009
RMSD bond angle	1.245
Data reduction software	DENZO
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((dev_2400))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.190
High resolution limit [Å]	3.000	3.000
Number of reflections	10581
<I/σ(I)>	17.56
Completeness [%]	100.0
Redundancy	22

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	150 mM KCl, 0.1 M HEPES pH 8.0, 38% PEG 300, 50mM Glycyl-glycyl-glycine, 10 mM Co-enzyme A (pH 8.0), 2 mM TCEP