BMRB Entry 50633
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50633
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Title: NMR data of gallium binding peptide M3 (without gallium) PubMed: 33876023
Deposition date: 2020-12-09 Original release date: 2021-05-27
Authors: Lanikova, Alice; Zidek, Lukas
Citation: Taylor, Corey; Schonberger, Nora; Lanikova, Alice; Patzschke, Michael; Drobot, Bjorn; Zidek, Lukas; Lederer, Franziska. "Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi-scale simulation, quantum chemistry, NMR and ITC" Phys. Chem. Chem. Phys. 23, 8618-8632 (2021).
Assembly members:
entity_1, polymer, 12 residues, 1362.51 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: HTCHIQSCDHLA
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 22 |
1H chemical shifts | 74 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | M3 peptide | 1 |
Entities:
Entity 1, M3 peptide 12 residues - 1362.51 Da.
1 | HIS | THR | CYS | HIS | ILE | GLN | SER | CYS | ASP | HIS | ||||
2 | LEU | ALA |
Samples:
sample_1: sodium azide 0.02%; sodium chloride 150 mM; TFA 0.5 mM; peptide 0.5 mM; D2O 10%
sample_conditions_1: pH: 3; pressure: 1 atm; temperature: 298 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe - processing
NMRFAM-SPARKY - chemical shift assignment, data analysis
TOPSPIN - collection
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Bruker AVANCE III 850 MHz
- Bruker AVANCE III 950 MHz