BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 25959

Title: nigellin-1.1

Deposition date: 2016-01-20 Original release date: 2017-01-19

Authors: Bozin, Timur; Bocharov, Eduard; Rogozhin, Eugene

Citation: Rogozhin, Eugene; Kozlov, Sergey; Andreev, Yaroslav; Ryazantsev, Dmitry; Grishin, Eugene; Bozin, Timur; Bocharov, Eduard. "A novel type of hairpin-like defense peptides from blackseed (Nigella sativa L.) contains three disulfide bridges"  J. Biol. Chem. ., .-..

Assembly members:
nigellin-1.1, polymer, 38 residues, 4224.849 Da.

Natural source:   Common Name: eudicots   Taxonomy ID: 555479   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Nigella not available

Experimental source:   Production method: purified from the natural source   Host organism: Nigella sativa L.

Entity Sequences (FASTA):
nigellin-1.1: DRYQDCLSECNSRCTYIPDY AGMRACIGLCAPACLTSR

Data sets:
Data typeCount
13C chemical shifts104
1H chemical shifts243

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1nigellin-1.11

Entities:

Entity 1, nigellin-1.1 38 residues - 4224.849 Da.

1   ASPARGTYRGLNASPCYSLEUSERGLUCYS
2   ASNSERARGCYSTHRTYRILEPROASPTYR
3   ALAGLYMETARGALACYSILEGLYLEUCYS
4   ALAPROALACYSLEUTHRSERARG

Samples:

sample_H2O: nigellin-1.1 1 mM; sodium chloride 50 mM; H2O 90%; D2O 10%

sample_D2O: nigellin-1.1 1 mM; sodium chloride 50 mM; D2O 100%

sample_conditions_303: ionic strength: 0.05 M; pH: 3.5; pressure: 1 atm; temperature: 303 K

sample_conditions_310: ionic strength: 0.05 M; pH: 3.5; pressure: 1 atm; temperature: 310 K

sample_conditions_296: ionic strength: 0.05 M; pH: 3.5; pressure: 1 atm; temperature: 296 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQC aliphaticsample_H2Oisotropicsample_conditions_303
2D 1H-1H TOCSYsample_H2Oisotropicsample_conditions_296
2D 1H-1H TOCSYsample_H2Oisotropicsample_conditions_303
2D 1H-1H TOCSYsample_H2Oisotropicsample_conditions_310
2D 1H-1H NOESYsample_H2Oisotropicsample_conditions_303
2D DQF-COSYsample_D2Oisotropicsample_conditions_303

Software:

CARA, Keller and Wuthrich - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, stereospecific assignment, structure solution

Molmol, Koradi, Billeter and Wuthrich - 3D visualization, data analysis, processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis

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

ACME, Delaglio, Zhengrong and Bax - coupling constant measurement

NMR spectrometers:

  • Varian Uniform NMR System 700 700 MHz