5TDN

Crystal structure of the Fab fragment of anti-HER2 antibody 4D5 with redesigned heavy and light chain interfaces

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-15
Detector	RAYONIX MX-300
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	38.761, 79.597, 85.983
Unit cell angles	113.58, 93.06, 102.30

Refinement procedure

Resolution	23.506 - 1.630
R-factor	0.1869
Rwork	0.185
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fve
RMSD bond length	0.007
RMSD bond angle	1.087
Data reduction software	iMOSFLM (0.2.8)
Data scaling software	Aimless (0.2.8)
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.506	1.720
High resolution limit [Å]	1.630	1.630
Rmerge	0.036	0.400
Rmeas	0.051
Rpim	0.036
Total number of observations	212578
Number of reflections	108557
<I/σ(I)>	13.4
Completeness [%]	95.6	93.9
Redundancy	2	2
CC(1/2)	0.996	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	20% PEG3,350, 0.04 M Citrate, 0.06 M BTP, pH6.4