5V64

Crystal structure of macrocycles containing Abeta 15-21 (QKLV(PHI)FA) 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	2014-07-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	20.346, 22.029, 31.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.070 - 2.023
R-factor	0.2003
Rwork	0.195
R-free	0.24410
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.145
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.070	2.095
High resolution limit [Å]	2.023	2.023
Rmerge	0.104	0.221
Number of reflections	4263	204
<I/σ(I)>	14.02	4.69
Completeness [%]	97.8	85.29
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296.15	0.1 M sodium citrate, pH 5.25 24% PEG 4000 23% isopropanol