3UPA

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	2011-04-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 43 21 2
Unit cell lengths	45.040, 45.040, 173.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.590 - 1.800
R-factor	0.2314
Rwork	0.229
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f6l
RMSD bond length	0.011
RMSD bond angle	1.383
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]	43.591	45.040	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.038	0.788
Rmeas		0.040	0.821
Rpim		0.012	0.227
Total number of observations		7100	30749
Number of reflections	17458
<I/σ(I)>	11.1	21.3	3
Completeness [%]	99.8	99.8	99.6
Redundancy	11.8	10.5	12.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	26% PEG 10000, 100mM Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K