BMRB Entry 30188
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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/BMR30188
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Title: Benenodin-1-dC5, state 1 PubMed: 28696674
Deposition date: 2016-10-03 Original release date: 2017-07-14
Authors: Zong, C.; Link, J.
Citation: Zong, Chuhan; Wu, Michelle Jennifer; Qin, Jason; Link, A James. "Lasso peptide benenodin-1 is a thermally actuated [1]rotaxane switch." J. Am. Chem. Soc. 139, 10403-10409 (2017).
Assembly members:
entity_1, polymer, 19 residues, 2033.308 Da.
Natural source: Common Name: Asticcacaulis benevestitus Taxonomy ID: 1121022 Superkingdom: Bacteria Kingdom: not available Genus/species: Asticcacaulis benevestitus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: GVGFGRPDSILTQEQAKPM
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 139 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 19 residues - 2033.308 Da.
| 1 | GLY | VAL | GLY | PHE | GLY | ARG | PRO | ASP | SER | ILE | ||||
| 2 | LEU | THR | GLN | GLU | GLN | ALA | LYS | PRO | MET |
Samples:
sample_1: Benenodin-1-dC5, state 1 2.50 mg/mL
sample_conditions_1: ionic strength: 1 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
Software:
Gromacs, Herman Berendsen's group - refinement
Mnova v8.0, Mestrelab Research - chemical shift assignment
CYANA v2.0, Guntert, Mumenthaler and Wuthrich - structure calculation
NMR spectrometers:
- Bruker AvanceIII 800 MHz