5V63

Crystal structure of macrocycles containing Abeta 16-22 (KLV(PHI)FAE) and Abeta 30-36 (AII(SAR)L(ORN)V)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	F 2 3
Unit cell lengths	55.010, 55.010, 55.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.449 - 2.091
R-factor	0.2762
Rwork	0.257
R-free	0.26940
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.766
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.449	2.166
High resolution limit [Å]	2.091	2.091
Rmerge	0.027	0.077
Number of reflections	1623
<I/σ(I)>	28.66	10.28
Completeness [%]	100.0	100
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296.15	0.1 M HEPES, pH 7.0 0.2 M MgCl2 28% isopropanol