9BI3

Crystal structure of macrocycle containing Abeta17-23 (LVF(a-Me-F)AED) and Abeta30-36 (AIIGL(ORN)V)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	113
Detector technology	PIXEL
Collection date	2020-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.7293
Spacegroup name	F 2 3
Unit cell lengths	83.447, 83.447, 83.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.160 - 1.000
R-factor	0.1546
Rwork	0.153
R-free	0.18450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.908
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.160	1.037
High resolution limit [Å]	1.000	1.001
Rmerge	0.061
Rpim	0.010
Number of reflections	25968	2555
<I/σ(I)>	25.97
Completeness [%]	99.7
Redundancy	39.2
CC(1/2)	1.000	0.297

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296.15	HEPES buffer at pH 6.5, Jeffamine M-600