6MH2

Structure of Herceptin Fab without antigen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 1
Unit cell lengths	37.990, 78.890, 85.140
Unit cell angles	113.59, 92.78, 101.68

Refinement procedure

Resolution	42.080 - 2.800
R-factor	0.2538
Rwork	0.251
R-free	0.30620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8z
RMSD bond length	0.010
RMSD bond angle	1.625
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.610	43.610	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.115	0.061	0.385
Rmeas	0.137	0.072	0.455
Rpim	0.073	0.038	0.240
Total number of observations	66134	2215	10087
Number of reflections	19572	640	2952
<I/σ(I)>	7.3	13.7	2.5
Completeness [%]	90.5	93.6	92.5
Redundancy	3.4	3.5	3.4
CC(1/2)	0.977	0.993	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	200 mM ammonium acetate, 100 mM Bis-Tris, pH 5.5, 25% v/v PEG3350