Mass: 2926.441 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Lactobacillus plantarum (bacteria) / References: UniProt: O32831
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Sample state
Spectrometer-ID
Type
1
1
1
anisotropic
1
1Dproton
1
2
1
anisotropic
1
2D NOESY
1
3
1
anisotropic
1
2D DQF-COSY
1
4
1
anisotropic
1
2D TOCSY
1
5
1
anisotropic
1
2D 1H-13C HSQC
1
6
1
anisotropic
1
2D 1H-15N HSQC
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Sample preparation
Details
Type: bicelle Contents: 1 mM Plantaricin Sb, 0.2 mM DSS, 100 mM [U-100% 2H] DPC, 95% Label: Sample_1 / Solvent system: 95%
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
1mM
PlantaricinSb
naturalabundance
1
0.2mM
DSS
naturalabundance
1
100mM
DPC
[U-100% 2H]
1
Sample conditions
Details: Peptide purchased at 98% purity from genscript used as is. no buffers added to the DPC micelles Ionic strength: 0 Not defined / Label: condition 1 / pH: 6.5 / Pressure: 1 atm / Temperature: 298 K
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NMR measurement
NMR spectrometer
Type: Bruker AVANCE II / Manufacturer: Bruker / Model: AVANCE II / Field strength: 600 MHz / Details: with cryoprobe
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Processing
NMR software
Name
Version
Developer
Classification
CNS
1.3
Brunger, Adams, Clore, Gros, NilgesandRead
refinement
CNS
1.3
Brunger, Adams, Clore, Gros, NilgesandRead
structurecalculation
CARA
KellerandWuthrich
chemicalshiftassignment
Sparky
Goddard
peakpicking
TopSpin
2.4
BrukerBiospin
collection
TALOS
Cornilescu, DelaglioandBax
dataanalysis
Refinement
Method: molecular dynamics / Software ordinal: 1 Details: NOE and dihedral angle restraints used in refinement in dmso using the script ReCOORD
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 20
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