BMRB Entry 34113

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34113
MolProbity Validation Chart

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NMR-STAR v3 text file.
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Title:
Structure of PsDef1 defensin from Pinus sylvestris
Deposition date:
2017-03-03
Original release date:
2017-06-02
Authors:
Khairutdinov, B.; Ermakova, E.; Bessolitsyna, E.; Toporkova, Y.; Tarasova, N.; Kovaleva, V.; Zuev, Y.; Nesmelova, I.
Citation:

Citation: Khairutdinov, Bulat; Ermakova, Elena; Yusypovych, Yuri; Bessolicina, Elena; Tarasova, Nadezhda; Toporkova, Yana; Kovaleva, Valentina; Zuev, Yuriy; Nesmelova, Irina. "NMR structure, conformational dynamics, and biological activity of PsDef1 defensin from Pinus sylvestris."  Biochim. Biophys. Acta 1865, 1085-1094 (2017).
PubMed: 28528214

Assembly members:

Assembly members:
entity_1, polymer, 50 residues, 5611.574 Da.

Natural source:

Natural source:   Common Name: Scots pine   Taxonomy ID: 3349   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Pinus sylvestris

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)   Vector: pET-32 Ek/LIC

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: RMCKTPSGKFKGYCVNNTNC KNVCRTEGFPTGSCDFHVAG RKCYCYKPCP

Data sets:
Data typeCount
13C chemical shifts200
15N chemical shifts51
1H chemical shifts322

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 - 5611.574 Da.

1   ARGMETCYSLYSTHRPROSERGLYLYSPHE
2   LYSGLYTYRCYSVALASNASNTHRASNCYS
3   LYSASNVALCYSARGTHRGLUGLYPHEPRO
4   THRGLYSERCYSASPPHEHISVALALAGLY
5   ARGLYSCYSTYRCYSTYRLYSPROCYSPRO

Samples:

sample_1: PsDef1 0.4 mM; sodium acetate 10 mM

sample_2: PsDef1, [U-15N], 0.7 mM; sodium acetate 10 mM

sample_conditions_1: pH: 4.5; pressure: 1 atm; temperature: 306 K

Experiments:

NameSampleSample stateSample conditions
2D DQF-COSYsample_1anisotropicsample_conditions_1
2D 1H-1H TOCSYsample_1anisotropicsample_conditions_1
2D 1H-1H NOESYsample_1anisotropicsample_conditions_1
2D 1H-1H TOCSYsample_1anisotropicsample_conditions_1
2D 1H-1H NOESYsample_1anisotropicsample_conditions_1
2D 1H-13C HSQCsample_1anisotropicsample_conditions_1
2D 1H-13C HMBCsample_1anisotropicsample_conditions_1
2D 1H-13C TOCSY-HSQCsample_1anisotropicsample_conditions_1
2D 1H-15N HSQCsample_2anisotropicsample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

NMR spectrometers:

  • Bruker AvanceIII 700 MHz
  • Bruker AvanceIII 600 MHz
  • Bruker AvanceIII 500 MHz

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