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Biological Magnetic Resonance Data Bank


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BMRB Entry 34044

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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/BMR34044
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Title: Solution structure of bacteriocin BacSp222 from Staphylococcus pseudintermedius 222   PubMed: 29107139

Deposition date: 2016-09-15 Original release date: 2017-10-19

Authors: Nowakowski, M.; Ejchart, A.; Jaremko, L.; Wladyka, B.; Mak, P.

Citation: Nowakowski, Michal; Jaremko, Lukasz; Wladyka, Benedykt; Dubin, Grzegorz; Ejchart, Andrzej; Mak, Pawel. "Spatial attributes of the four-helix bundle group of bacteriocins-the high-resolution structure of BacSp222 in solution."  Int. J. Biol. Macromol. ., 33063-33065 (2017).

Assembly members:
Bacteriocin BacSp222, polymer, 50 residues, 5929.875 Da.

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

Experimental source:   Production method: purified from the natural source

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

Data sets:
Data typeCount
13C chemical shifts228
15N chemical shifts55
1H chemical shifts362

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 50 residues - 5929.875 Da.

1   FMEALAGLYLEULEUARGPHELEULEUSER
2   LYSGLYARGALALEUTYRASNTRPALALYS
3   SERHISVALGLYLYSVALTRPGLUTRPLEU
4   LYSSERGLYALATHRTYRGLUGLNILELYS
5   GLUTRPILEGLUASNALALEUGLYTRPARG

Samples:

sample_1: BacSp222, [U-99% 13C; U-99% 15N], 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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D 13C-edited NOESY (aromaticsample_1isotropicsample_conditions_1
3D 15N-edited NOESYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
13C-edited NOESY (aliphaticsample_1isotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

SPARKY, Goddard - chemical shift assignment

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

qMDD v2.0, V. Orekhov, V. Jaravine, M. Mayzel, K. Kazimierczuk, Swedish NMR Center, University of Gothenburg, 2004-2011 - processing

NMR spectrometers:

  • Varian Uniform NMR System 700 MHz

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