BMRB Entry 34614

Name: BacSp222 bacteriocin: succinyl-K20 form
Published: 2021-06-28

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PDB ID: 7nyi
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34614
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: BacSp222 bacteriocin: succinyl-K20 form

Deposition date: 2021-03-22 Original release date: 2021-06-28

Authors: Nowakowski, M.; Mak, P.; Smialek, J.

Citation: Smialek, J.; Nowakowski, M.; Bzowska, M.; Bochenska, O.; Wlizlo, A.; Kozik, A.; Dubin, G.; Mak, P.. "Structure, Biosynthesis, and Biological Activity of Succinylated Forms of Bacteriocin BacSp222" Int. J. Mol. Sci. 22, 6256-6256 (2021).

Assembly members:
Bacteriocin BacSp222, polymer, 50 residues, 6028.939 Da.

Natural source: Common Name: Staphylococcus pseudintermedius Taxonomy ID: 283734 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus pseudintermedius

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):
Bacteriocin BacSp222: XAGLLRFLLSKGRALYNWAX SHVGKVWEWLKSGATYEQIK EWIENALGWR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	179
15N chemical shifts	55
1H chemical shifts	352

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 50 residues - 6028.939 Da.

1	FME	ALA	GLY	LEU	LEU	ARG	PHE	LEU	LEU	SER
2	LYS	GLY	ARG	ALA	LEU	TYR	ASN	TRP	ALA	SLL
3	SER	HIS	VAL	GLY	LYS	VAL	TRP	GLU	TRP	LEU
4	LYS	SER	GLY	ALA	THR	TYR	GLU	GLN	ILE	LYS
5	GLU	TRP	ILE	GLU	ASN	ALA	LEU	GLY	TRP	ARG

Samples:

sample_1: BacSp222 bacteriocin: succinyl-K20 form 0.5 mM; sodium acetate, [U-100% 2H], 100 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 100 mM; pH: 5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

Sparky, Goddard - chemical shift assignment

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - structure calculation

X-PLOR NIH v2.42, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Varian Uniform NMR System 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts

1	FME	ALA	GLY	LEU	LEU	ARG	PHE	LEU	LEU	SER
2	LYS	GLY	ARG	ALA	LEU	TYR	ASN	TRP	ALA	SLL
3	SER	HIS	VAL	GLY	LYS	VAL	TRP	GLU	TRP	LEU
4	LYS	SER	GLY	ALA	THR	TYR	GLU	GLN	ILE	LYS
5	GLU	TRP	ILE	GLU	ASN	ALA	LEU	GLY	TRP	ARG

1	FME	ALA	GLY	LEU	LEU	ARG	PHE	LEU	LEU	SER
2	LYS	GLY	ARG	ALA	LEU	TYR	ASN	TRP	ALA	SLL
3	SER	HIS	VAL	GLY	LYS	VAL	TRP	GLU	TRP	LEU
4	LYS	SER	GLY	ALA	THR	TYR	GLU	GLN	ILE	LYS
5	GLU	TRP	ILE	GLU	ASN	ALA	LEU	GLY	TRP	ARG

1	FME	ALA	GLY	LEU	LEU	ARG	PHE	LEU	LEU	SER
2	LYS	GLY	ARG	ALA	LEU	TYR	ASN	TRP	ALA	SLL
3	SER	HIS	VAL	GLY	LYS	VAL	TRP	GLU	TRP	LEU
4	LYS	SER	GLY	ALA	THR	TYR	GLU	GLN	ILE	LYS
5	GLU	TRP	ILE	GLU	ASN	ALA	LEU	GLY	TRP	ARG