BMRB Entry 30702

Name: Solution NMR structure of enterococcal cytolysin S (CylLS&quot;) produced by Enterococcus faecalis
Published: 2020-07-05

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PDB ID: 6ve9
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30702
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR structure of enterococcal cytolysin S (CylLS") produced by Enterococcus faecalis

Deposition date:

2019-12-30

Original release date:

2020-07-05

Authors:

Bobeica, S.; van der Donk, W.; Zhu, L.; Tang, W.

Citation:

Citation: Tang, W.; van der Donk, W.. "The sequence of the enterococcal cytolysin imparts unusual lanthionine stereochemistry." Nat. Chem. Biol. 9, 157-159 (2013).
PubMed: 23314913

Assembly members:

Assembly members:
entity_1, polymer, 21 residues, 2037.470 Da.

Natural source:

Natural source: Common Name: Enterococcus faecalis Taxonomy ID: 1351 Superkingdom: Bacteria Kingdom: not available Genus/species: Enterococcus faecalis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pRSFDuet-1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XXPACFXIGLGVGALFXAKF C

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	23
15N chemical shifts	16
1H chemical shifts	135

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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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 HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks