BMRB Entry 21042
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21042
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Citation: Tal-Gan, Yftah; Ivancic, Monika; Cornilescu, Gabriel; Cornilescu, Claudia; Blackwell, Helen. "Structural Characterization of an Autoinducing Peptide and Abiotic Analogs Reveals Key Features Essential for Activation and Inhibition of an AgrC Quorum Sensing Receptor in Staphylococcus aureus" J. Am. Chem. Soc. ., .-..
Assembly members:
tAIP-III_D2A, polymer, 6 residues, 589 Da.
Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus
Experimental source: Production method: synthetic
Entity Sequences (FASTA):
tAIP-III_D2A: XCAFLL
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 42 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | tAIP-III_D2A | 1 |
Entities:
Entity 1, tAIP-III_D2A 6 residues - 589 Da.
1st 'residue' is an acetyl group and not a true residue
| 1 | ACE | CYS | ALA | PHE | LEU | LEU |
Samples:
sample_1: tAIP-III_D2A 1 mM; H2O 70%; CD3CN 30%
sample_conditions_1: pH: 3.65; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H ROESY | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution
SPARKY, Goddard - chemical shift assignment
NMR spectrometers:
- Varian INOVA 600 MHz