5YU9

Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97930
Spacegroup name	C 1 2 1
Unit cell lengths	168.194, 74.385, 120.460
Unit cell angles	90.00, 118.32, 90.00

Refinement procedure

Resolution	41.628 - 1.950
R-factor	0.2029
Rwork	0.202
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ika
RMSD bond length	0.012
RMSD bond angle	1.387
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((dev_2400))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rpim	0.095
Number of reflections	94954
<I/σ(I)>	7.9
Completeness [%]	99.4
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1 M sodium citrate (pH 5.0), 12% PEG 10000, 3% dioxane, 5 mM TCEP