BMRB Entry 51584

Name: Backbone 13C and 15N Chemical Shift Assignments for fibrillar Amyloid Beta (1-42) at pH 7.0
Published: 2023-05-10

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51584

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Backbone 13C and 15N Chemical Shift Assignments for fibrillar Amyloid Beta (1-42) at pH 7.0

Deposition date:

2022-08-18

Original release date:

2023-05-10

Authors:

Becker, Nina; Gardon, Luis; Gremer, Lothar; Willbold, Dieter; Heise, Henrike

Citation:

Citation: Becker, Nina; Frieg, Benedikt; Gremer, Lothar; Kupreichyk, Tatsiana; Freiburg, Patrick; Gardon, Luis; Neudecker, Philipp; Willbold, Dieter; Gohlke, Holger; Heise, Henrike. "Atomic Resolution Insights into pH Shift Induced Deprotonation Events in LS-Shaped Ab(1-42) Amyloid Fibrils" J. Am. Chem. Soc. 145, 2161-2169 (2023).
PubMed: 36653015

Assembly members:

Assembly members:
entity_1, polymer, 42 residues, 4514.1 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET302/NT-His

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	52
15N chemical shifts	21

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Abeta(1-42)	1

Entities:

Entity 1, Abeta(1-42) 42 residues - 4514.1 Da.

1

ASP

ALA

GLU

PHE

ARG

HIS

ASP

SER

GLY

TYR

2

GLU

VAL

HIS

GLN

LYS

LEU

VAL

PHE

3

ALA

GLU

ASP

VAL

GLY

SER

ASN

LYS

GLY

ALA

4

ILE

GLY

LEU

MET

VAL

GLY

VAL

5

ILE

ALA

Samples:

sample_1: Abeta(1-42), [U-13C; U-15N], 1.5 mM; acetonitrile 24 % v/v; trifluoroacetic acid 0.08 % v/v; citric acid 8.825 mM; Na2HPO4 82.35 mM; H2O 76 % v/v

sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NCaCX	sample_1	isotropic	sample_conditions_1
2D NCOCX	sample_1	isotropic	sample_conditions_1
2D 13C-13C PDSD	sample_1	isotropic	sample_conditions_1
2D NCa	sample_1	isotropic	sample_conditions_1

Software:

CcpNMR v2.4.2 - chemical shift assignment

TOPSPIN v4.0.1; 3.5 - collection, processing

NMR spectrometers:

Bruker AVANCE NEO 600 MHz
Bruker AVANCE III 800 MHz

UNP	P05067
AlphaFold	Q9UQ58