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BMRB: 34614

5LWC

BacSp222 bacteriocin: succinyl-K20 form

Authors

Nowakowski, M., Mak, P., Smialek, J.

Assembly

Bacteriocin BacSp222

Entity

1. Bacteriocin BacSp222 (polymer), 50 monomers, 6020.873 Da Detail

XAGLLRFLLS KGRALYNWAX SHVGKVWEWL KSGATYEQIK EWIENALGWR

Formula weight

6020.873 Da

Source organism

Staphylococcus pseudintermedius

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.0 %, Completeness: 85.6 %, Completeness (bb): 80.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.6 % (517 of 604)	91.3 % (284 of 311)	77.4 % (181 of 234)	88.1 % (52 of 59)
Backbone	80.9 % (233 of 288)	95.0 % (96 of 101)	64.7 % (90 of 139)	97.9 % (47 of 48)
Sidechain	90.3 % (324 of 359)	89.5 % (188 of 210)	94.9 % (131 of 138)	45.5 % (5 of 11)
Aromatic	97.8 % (88 of 90)	97.8 % (44 of 45)	97.5 % (39 of 40)	100.0 % (5 of 5)
Methyl	100.0 % (56 of 56)	100.0 % (28 of 28)	100.0 % (28 of 28)

1. Bacteriocin BacSp222

XAGLLRFLLS KGRALYNWAX SHVGKVWEWL KSGATYEQIK EWIENALGWR

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM BacSp222 bacteriocin: succinyl-K20 form, 100 mM [U-100% 2H] sodium acetate, 90 % H2O, 10 % D2O.

#	Name	Isotope labeling	Type	Concentration
1	BacSp222 bacteriocin: succinyl-K20 form	natural abundance		0.5 mM
2	sodium acetate	[U-100% 2H]		100 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

Release date

2021-04-04

Citation

Structure, Biosynthesis, and Biological Activity of Succinylated Forms of Bacteriocin BacSp222
Smialek, J., Nowakowski, M., Bzowska, M., Bochenska, O., Wlizlo, A., Kozik, A., Dubin, G., Mak, P.
Int. J. Mol. Sci. (2021), 22, 6256-6256, PubMed 34200765 , DOI 10.3390/ijms22126256 , Abstract

Related entities 1. Bacteriocin BacSp222, : 1 : 2 : 4 entities Detail

Experiments performed 5 experiments Detail

1 2D NOESY

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM BacSp222 bacteriocin: succinyl-K20 form, 100 mM [U-100% 2H] sodium acetate, 90 % H2O, 10 % D2O.

#	Name	Isotope labeling	Type	Concentration
1	BacSp222 bacteriocin: succinyl-K20 form	natural abundance		0.5 mM
2	sodium acetate	[U-100% 2H]		100 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM BacSp222 bacteriocin: succinyl-K20 form, 100 mM [U-100% 2H] sodium acetate, 90 % H2O, 10 % D2O.

#	Name	Isotope labeling	Type	Concentration
1	BacSp222 bacteriocin: succinyl-K20 form	natural abundance		0.5 mM
2	sodium acetate	[U-100% 2H]		100 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 2D 1H-13C HSQC aromatic

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM BacSp222 bacteriocin: succinyl-K20 form, 100 mM [U-100% 2H] sodium acetate, 90 % H2O, 10 % D2O.

#	Name	Isotope labeling	Type	Concentration
1	BacSp222 bacteriocin: succinyl-K20 form	natural abundance		0.5 mM
2	sodium acetate	[U-100% 2H]		100 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 2D 1H-1H TOCSY

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM BacSp222 bacteriocin: succinyl-K20 form, 100 mM [U-100% 2H] sodium acetate, 90 % H2O, 10 % D2O.

#	Name	Isotope labeling	Type	Concentration
1	BacSp222 bacteriocin: succinyl-K20 form	natural abundance		0.5 mM
2	sodium acetate	[U-100% 2H]		100 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 2D 1H-15N HSQC

Instrument

Varian Uniform NMR System - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5, Details 0.5 mM BacSp222 bacteriocin: succinyl-K20 form, 100 mM [U-100% 2H] sodium acetate, 90 % H2O, 10 % D2O.

#	Name	Isotope labeling	Type	Concentration
1	BacSp222 bacteriocin: succinyl-K20 form	natural abundance		0.5 mM
2	sodium acetate	[U-100% 2H]		100 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34614_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
1	1	FME	N-FORMYLMETHIONINE	Assigned chemical shifts
1	20	SLL	(2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid	Assigned chemical shifts

Content subtype: bmr34614_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	586		100.0 (chain: 1, length: 50)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 50, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 352
  - ¹⁵N chemical shifts: 55
  - ¹³C chemical shifts: 179
- Completeness of assignments
  - Entity_assemble_ID: 1
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords ANTIMICROBIAL PROTEIN, Peptide bacteriocin, succinylation