5TDO

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	38.948, 79.953, 86.124
Unit cell angles	113.81, 93.02, 102.38

Refinement procedure

Resolution	24.071 - 1.610
R-factor	0.2382
Rwork	0.237
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fve
RMSD bond length	0.007
RMSD bond angle	1.097
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	Inner shell	Outer shell
Low resolution limit [Å]	24.071	70.670	1.700
High resolution limit [Å]	1.610	5.090	1.610
Rmerge	0.052	0.046	0.372
Rmeas	0.074
Rpim	0.052
Total number of observations	225292
Number of reflections	113015
<I/σ(I)>	10.3
Completeness [%]	95.1	97.5	94
Redundancy	2	2	2
CC(1/2)	0.993	0.973	0.715

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