4HRL

Structural Basis for Eliciting a Cytotoxic Effect in HER2-Overexpressing Cancer Cells via Binding to the Extracellular Domain of HER2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2011-08-21
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	46.600, 80.500, 115.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.817 - 2.550
R-factor	0.203
Rwork	0.200
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8z 2xee
RMSD bond length	0.008
RMSD bond angle	1.293
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.071	0.016	0.407
Rmeas	0.083	0.019	0.471
Total number of observations	53167
Number of reflections	14533	184	1058
<I/σ(I)>	17.83	56.47	4.01
Completeness [%]	98.7	92.5	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	293	0.2M ammonium acetate, 0.1M sodium citrate, 30% PEG 4000, pH 5.6, vapor diffusion, temperature 293K