5EDQ

EGFR kinase (T790M/L858R) with inhibitor compound 15: ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	110
Detector technology	CCD
Collection date	2012-02-11
Detector	RAYONIX MX300HE
Wavelength(s)	1.0332
Spacegroup name	I 2 3
Unit cell lengths	148.919, 148.919, 148.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.090 - 2.800
R-factor	0.209
Rwork	0.208
R-free	0.24150
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall
Low resolution limit [Å]	47.100
High resolution limit [Å]	2.800
Number of reflections	13707
<I/σ(I)>	24.2
Completeness [%]	100.0
Redundancy	11.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	PEG 10K, ethylene glycol