3Q9H

LVFFA segment from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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	2010-04-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	57.860, 57.860, 129.738
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.240 - 2.250
R-factor	0.2061
Rwork	0.205
R-free	0.22160
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.270
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.073	0.054	0.470
Number of reflections	11013
<I/σ(I)>	12.6
Completeness [%]	98.8	93.4	99.6
Redundancy	3.3	3.1	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.2M Lithium Sulfate, 0.1M MES pH 6.0, 20% 1,4-butanediol, vapor diffusion, sitting drop, temperature 298K