4HRM

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 X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2012-01-29
Detector	PSI PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	138.500, 60.700, 107.200
Unit cell angles	90.00, 118.90, 90.00

Refinement procedure

Resolution	43.117 - 3.200
R-factor	0.3151
Rwork	0.314
R-free	0.33850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8z 2xee
RMSD bond length	0.004
RMSD bond angle	0.765
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]			3.280
High resolution limit [Å]	3.200	14.310	3.200
Rmerge	0.071	0.023	0.208
Rmeas		0.028	0.251
Number of reflections	12785	155	953
<I/σ(I)>	14.37	42.68	5.94
Completeness [%]	97.2	92.3	98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.2	293	0.2 M sodium chloride, 0.1 M phosphate citrate, 20% PEG 8000, pH 4.2, vapor diffusion, temperature 293K