3T4G

AIIGLMV segment from Alzheimer's Amyloid-Beta displayed on 54-membered macrocycle scaffold

Experimental procedure

Experimental method	SIRAS
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9196, 1.8443
Spacegroup name	P 2 3
Unit cell lengths	44.390, 44.390, 44.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.120 - 1.700
R-factor	0.24031
Rwork	0.236
R-free	0.27424
Structure solution method	SIRAS
RMSD bond length	0.022
RMSD bond angle	2.729
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.740
High resolution limit [Å]	1.700	7.580	1.700
Rmerge	0.035	0.015	0.513
Number of reflections	3384
<I/σ(I)>	29.74	84.59	3.07
Completeness [%]	99.5	89.8	95.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	290	35% (v/v) 2-methyl-2,4-pentanediol, Na/K phosphate buffer pH6.2, pH 7.0, vapor diffusion, hanging drop, temperature 290K