BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 25848

Title: Chemical shift assignments and structure calculation of spider toxin pi-hexatoxin-Hi1a

Deposition date: 2015-10-13 Original release date: 2016-10-13

Authors: Chin, Yanni; Pineda, Sandy; Mobli, Mehdi; King, Glenn

Citation: Pineda, Sandy; Chin, Yanni; Senff, Sebastian; Mobli, Mehdi; Escoubas, Pierre; Nicholson, Graham; Kass, Quentin; Fry, Bryan; Mattick, John; King, Glenn. "Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa"  Nature Commun. ., .-..

Assembly members:
hi1a, polymer, 76 residues, 8750.226 Da.

Natural source:   Common Name: spiders   Taxonomy ID: 153481   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Hadronyche infensa

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
hi1a: SNECIRKWLSCVDRKNDCCE GLECYKRRHSFEVCVPIPGF CLVKWKQCDGRERDCCAGLE CWKRSGNKSSVCAPIT

Data sets:
Data typeCount
13C chemical shifts299
15N chemical shifts75
1H chemical shifts502

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1hi1a1

Entities:

Entity 1, hi1a 76 residues - 8750.226 Da.

1   SERASNGLUCYSILEARGLYSTRPLEUSER
2   CYSVALASPARGLYSASNASPCYSCYSGLU
3   GLYLEUGLUCYSTYRLYSARGARGHISSER
4   PHEGLUVALCYSVALPROILEPROGLYPHE
5   CYSLEUVALLYSTRPLYSGLNCYSASPGLY
6   ARGGLUARGASPCYSCYSALAGLYLEUGLU
7   CYSTRPLYSARGSERGLYASNLYSSERSER
8   VALCYSALAPROILETHR

Samples:

sample_1: hi1a, [U-99% 13C; U-99% 15N], 300 uM; D2O 5%; DSS 10 uM; sodium azide 0.02%; MES 20 mM; H2O 95%

sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1

Software:

TOPSPIN v3.2, Bruker Biospin - collection

TALOS, Cornilescu, Delaglio and Bax - Dihedral angle prediction

SPARKY, Goddard - chemical shift assignment, peak picking

XEASY, Bartels et al. - chemical shift assignment, peak picking

Rowland_NMR_Toolkit, Hoch JC - processing, processing NUS data

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, structure calculation

NMR spectrometers:

  • Bruker Avance II+ 900 MHz

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