4I23

Crystal structure of the wild-type EGFR kinase domain in complex with dacomitinib (soaked)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	98
Detector technology	CCD
Collection date	2011-01-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	146.342, 146.342, 146.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 2.800
R-factor	0.229
Rwork	0.226
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.900
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.076	0.579
Number of reflections	13020
<I/σ(I)>	26.5	5.5
Completeness [%]	100.0	100
Redundancy	9.91	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	1.2-1.4 M Na-K Tartrate 0.1 M MES, pH 6.9-7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K