BMRB Entry 51993
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51993
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Title: Backbone 13C and 15N Chemical Shift Assignments for Fibrils of Pyroglutamate Amyloid beta (3-42) at pH 2 PubMed: 38100216
Deposition date: 2023-06-08 Original release date: 2023-07-10
Authors: Gardon, Luis; Becker, Nina; Gremer, Lothar; Heise, Henrike
Citation: Gardon, Luis; Becker, Nina; Gremer, Lothar; Heise, Henrike. "Structural Impact of N-terminal Pyroglutamate in an Amyloid-b(3-42) Fibril Probed by Solid-State NMR Spectroscopy" Chemistry 30, e202303007-e202303007 (2024).
Assembly members:
entity_1, polymer, 40 residues, 4180.8 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET302/NT-His
Entity Sequences (FASTA):
entity_1: XFRHDSGYEVHHQKLVFFAE
DVGSNKGAIIGLMVGGVVIA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 148 |
| 15N chemical shifts | 40 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | pEAbeta (3-42) | 1 |
Entities:
Entity 1, pEAbeta (3-42) 40 residues - 4180.8 Da.
| 1 | PCA | PHE | ARG | HIS | ASP | SER | GLY | TYR | GLU | VAL | |
| 2 | HIS | HIS | GLN | LYS | LEU | VAL | PHE | PHE | ALA | GLU | |
| 3 | ASP | VAL | GLY | SER | ASN | LYS | GLY | ALA | ILE | ILE | |
| 4 | GLY | LEU | MET | VAL | GLY | GLY | VAL | VAL | ILE | ALA |
Samples:
sample_1: Pyroglutamate Amyloid beta (3-42), [U-100% 13C; U-100% 15N], 1.5 mM; acetonitrile 30 % v/v; trifluoroacetic acid 0.1 % v/v; H2O 70 % v/v
sample_conditions_1: pH: 2; pressure: 1 atm; temperature: 263 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D NCACX | sample_1 | isotropic | sample_conditions_1 |
| 2D NCOCX | sample_1 | isotropic | sample_conditions_1 |
| 3D NCACX | sample_1 | isotropic | sample_conditions_1 |
| 3D NCOCX | sample_1 | isotropic | sample_conditions_1 |
| 2D 13C/13C PDSD | 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