BMRB Entry 30702
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30702
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Title: Solution NMR structure of enterococcal cytolysin S (CylLS") produced by Enterococcus faecalis PubMed: 23314913
Deposition date: 2019-12-30 Original release date: 2020-07-05
Authors: Bobeica, S.; van der Donk, W.; Zhu, L.; Tang, W.
Citation: Tang, W.; van der Donk, W.. "The sequence of the enterococcal cytolysin imparts unusual lanthionine stereochemistry." Nat. Chem. Biol. 9, 157-159 (2013).
Assembly members:
entity_1, polymer, 21 residues, 2037.470 Da.
Natural source: Common Name: Enterococcus faecalis Taxonomy ID: 1351 Superkingdom: Bacteria Kingdom: not available Genus/species: Enterococcus faecalis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: XXPACFXIGLGVGALFXAKF
C
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 23 |
| 15N chemical shifts | 16 |
| 1H chemical shifts | 135 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 21 residues - 2037.470 Da.
| 1 | ABA | DBU | PRO | ALA | CYS | PHE | DBU | ILE | GLY | LEU | ||||
| 2 | GLY | VAL | GLY | ALA | LEU | PHE | DAL | ALA | LYS | PHE | ||||
| 3 | CYS |
Samples:
sample_1: Cytolysin S, [U-99% 13C; U-99% 15N], 1.0 ± 0.2 mM
sample_2: Cytolysin S 1.0 ± 0.2 mM
sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 277 K
sample_conditions_2: pH: 6; pressure: 1 atm; temperature: 277 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
Sparky, Goddard - chemical shift assignment, data analysis, peak picking
NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMR spectrometers:
- Varian INOVA 600 MHz
- Agilent VNMRS 750 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts