BMRB Entry 18184
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18184
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Title: ShB peptide structure bound to negatively charged lipid-bilayer after Molecular Dynamics refinement PubMed: 22828329
Deposition date: 2012-01-06 Original release date: 2012-08-06
Authors: Weingarth, Markus
Citation: Weingarth, Markus; Ader, Christian; Melquiond, Adrien; Nand, Deepak; Pongs, Olaf; Becker, Stefan; Bonvin, Alexandre M J J; Baldus, Marc. "Supramolecular structure of membrane-associated polypeptides by combining solid-state NMR and molecular dynamics simulations." Biophys. J. 103, 29-37 (2012).
Assembly members:
entity, polymer, 20 residues, 2233.591 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: obtained from a collaborator Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: MAAVAGLYGLGEDRQHRKKQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 43 |
| 15N chemical shifts | 11 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | ShB peptide | 1 |
Entities:
Entity 1, ShB peptide 20 residues - 2233.591 Da.
| 1 | MET | ALA | ALA | VAL | ALA | GLY | LEU | TYR | GLY | LEU | |
| 2 | GLY | GLU | ASP | ARG | GLN | HIS | ARG | LYS | LYS | GLN |
Samples:
sample_1: DOPC 7 mM; Cardiolipin 3 mM; H2O 100%; sodium citrate 100 mM; Calbiochem 4 mM; Entity 0.055 mg/uL
sample_conditions_1: ionic strength: 0.3 M; pH: 4.0; temperature: 280 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 13C-13C PARISxy | sample_1 | solid | sample_conditions_1 |
| 13c-13C PDSD | sample_1 | solid | sample_conditions_1 |
| SPECIFIC-NCA | sample_1 | solid | sample_conditions_1 |
| SPECIFIC-NCO | sample_1 | solid | sample_conditions_1 |
| CHHC | sample_1 | solid | sample_conditions_1 |
| NHHC | sample_1 | solid | sample_conditions_1 |
| HHC | sample_1 | solid | sample_conditions_1 |
Software:
GROMOS v53a6, van Gunsteren and Berendsen - refinement
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 700 MHz