3UPC

A general strategy for the generation of human antibody variable domains with increased aggregation resistance

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	2011-09-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 2
Unit cell lengths	82.610, 143.120, 145.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	145.610 - 2.800
R-factor	0.2112
Rwork	0.209
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3QOS
RMSD bond length	0.011
RMSD bond angle	1.452
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	145.610	43.418	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.034	0.777
Rmeas		0.037	0.836
Rpim		0.014	0.306
Total number of observations		10147	46056
Number of reflections	43312
<I/σ(I)>	10.5	21.7	2.7
Completeness [%]	100.0	99.2	100
Redundancy	7.2	6.7	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	counter diffusion in Crystal Harp capillary	5.5	293	20% PEG 3350, 100mM Citrate, pH 5.5, counter diffusion in Crystal Harp capillary, temperature 293K