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 30352

Title: NMR structure of U21-hexatoxin-Hi1a toxin from Australian Funnel-web spider Hadronyche infensa

Deposition date: 2017-10-12 Original release date: 2018-10-08

Authors: Chin, Y.K.; Pineda, S.; King, G.

Citation: Pineda, S.; Chin, Y.K.; Senff, S.; Mobli, M.; Escoubas, P.; Nicholson, G.; Kass, Q.; Fry, B.; Mattick, J.; King, G.. "Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa"  . ., .-..

Assembly members:
entity_1, polymer, 74 residues, 8197.243 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):
entity_1: SNRWNLGYGIPHKQVKLPNG QLCKEPGDSCSKRDECCKAD DQKTYSSGCAQTWSAMEGGF VRECYICAVESSMC

Data typeCount
13C chemical shifts282
15N chemical shifts78
1H chemical shifts438

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 74 residues - 8197.243 Da.

1   SERASNARGTRPASNLEUGLYTYRGLYILE
2   PROHISLYSGLNVALLYSLEUPROASNGLY
3   GLNLEUCYSLYSGLUPROGLYASPSERCYS
4   SERLYSARGASPGLUCYSCYSLYSALAASP
5   ASPGLNLYSTHRTYRSERSERGLYCYSALA
6   GLNTHRTRPSERALAMETGLUGLYGLYPHE
7   VALARGGLUCYSTYRILECYSALAVALGLU
8   SERSERMETCYS

Samples:

sample_1: D2O 5%; Sodium citrate 20 mM; sf26, [U-99% 13C; U-99% 15N], 300 uM

sample_conditions_1: ionic strength: 20 mM; pH: 4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_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
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1

Software:

Analysis, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

Rowland_NMR_Toolkit, For processing NUS data - processing

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

TOPSPIN, Bruker Biospin - collection, processing

cyana, Guntert, Mumenthaler and Wuthrich - refinement

NMR spectrometers:

  • Bruker AvanceII 600 MHz
  • Bruker AvanceII 900 MHz

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