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- PDB-9oil: Solution Structure of the Broadspectrum Bacteriocin Garvicin Q -

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Basic information

Entry
Database: PDB / ID: 9oil
TitleSolution Structure of the Broadspectrum Bacteriocin Garvicin Q
ComponentsPrepeptide GarQ
KeywordsANTIBIOTIC / Bacteriocin / Lactic Acid Bacteria / Alpha Helix / Mannose Phospho-transferase system
Function / homologyBacteriocin, class IId / Lactococcin-like family / Bacteriocin-type signal sequence / defense response to bacterium / extracellular region / Prepeptide GarQ
Function and homology information
Biological speciesLactococcus garvieae (lactic acid bacteria)
MethodSOLUTION NMR / DGSA-distance geometry simulated annealing
AuthorsMallett, T.M. / Lamer, T. / Aleksandrzak-Piekarczyk, T. / Mckay, R.T. / Sit, C.S. / Rainey, J.K. / Van Belkum, M. / Vederas, J.C.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Int J Mol Sci / Year: 2025
Title: Solution Structure of the Broad-Spectrum Bacteriocin Garvicin Q
Authors: Mallett, T. / Lamer, T. / Aleksandrzak-Piekarczyk, T. / McKay, R.T. / Catenza, K. / Sit, C. / Rainey, J.K. / Towle-Straub, K.M. / Vederas, J.C. / van Belkum, M.J.
History
DepositionMay 6, 2025Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 20, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Prepeptide GarQ


Theoretical massNumber of molelcules
Total (without water)5,3501
Polymers5,3501
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: NMR Distance Restraints, not applicable
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 1000structures with the lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide Prepeptide GarQ


Mass: 5349.951 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Lactococcus garvieae (lactic acid bacteria)
Strain: BCC 43578 / Gene: garQ / Plasmid: pSPIH6 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: H6U5Y1
Has protein modificationN

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDSample stateSpectrometer-IDType
111anisotropic12D 1H-15N HSQC
121anisotropic13D HN(CA)CB
131anisotropic13D 1H-15N TOCSY
141anisotropic13D 1H-15N NOESY
151anisotropic23D 1H-13C NOESY
161anisotropic23D (H)CCH-TOCSY

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Sample preparation

DetailsType: solution
Contents: 1.0 mM [U-99% 13C; U-99% 15N] Garvicin Q, trifluoroethanol/water
Details: 50 percent TFE in water, 100 microlitres. / Label: 13C,15N_Garvicin Q / Solvent system: trifluoroethanol/water
SampleConc.: 1.0 mM / Component: Garvicin Q / Isotopic labeling: [U-99% 13C; U-99% 15N]
Sample conditionsDetails: 50 percent TFE in water, 100 microlitres. / Ionic strength: 0 Not defined / Ionic strength err: 0.1 / Label: GarQ_Conditions / pH: 7 / PH err: 0.1 / Pressure: 1 atm / Pressure err: 0.1 / Temperature: 300.5 K / Temperature err: 2

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-IDDetails
Varian VNMRSVarianVNMRS7001University of Alberta, department of chemistry. Agilent/Varian VNMRS four-channel 600 MHz spectrometer with an autoxid HCN probe
Bruker AVIIIHDBrukerAVIIIHD8002QANUC 800, McGill University, Chemistry characterization facility

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Processing

SoftwareName: THESEUS / Version: 3.3.0 / Classification: refinement
NMR software
NameVersionDeveloperClassification
CcpNmr Analysis3.2.12CCPNMRchemical shift assignment
X-PLOR NIH3.9.8Schwieters, Kuszewski, Tjandra and Clorestructure calculation
TALOS-NAdriaan Baxgeometry optimization
PdbStatwwPDB Validation Servicerefinement
RefinementMethod: DGSA-distance geometry simulated annealing / Software ordinal: 2
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 1000 / Conformers submitted total number: 20

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