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 30598

Title: Solution structure of scorpion Hottentotta jayakari venom toxin Hj1a

Deposition date: 2019-04-08 Original release date: 2020-02-07

Authors: Chin, Y.; Chow, C.; King, G.

Citation: Chow, C.; Chin, Y.; King, G.. "Solution structure of scorpion Hottentotta jayakari venom toxin Hj1a"  . ., .-..

Assembly members:
entity_1, polymer, 67 residues, 7559.603 Da.

Natural source:   Common Name: scorpions   Taxonomy ID: 224597   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Hottentotta jayakari

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

Entity Sequences (FASTA):
entity_1: GEEVRDAYIAQPHNCVYHCF RDSYCNDLCIKHGAESGECK WFTSSGNACWCVKLPKSEPI KVPGKCH

Data typeCount
13C chemical shifts262
15N chemical shifts66
1H chemical shifts419

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 67 residues - 7559.603 Da.

1   GLYGLUGLUVALARGASPALATYRILEALA
2   GLNPROHISASNCYSVALTYRHISCYSPHE
3   ARGASPSERTYRCYSASNASPLEUCYSILE
4   LYSHISGLYALAGLUSERGLYGLUCYSLYS
5   TRPPHETHRSERSERGLYASNALACYSTRP
6   CYSVALLYSLEUPROLYSSERGLUPROILE
7   LYSVALPROGLYLYSCYSHIS

Samples:

sample_1: Hj1a, [U-13C; U-15N], 663 uM; MES 20 mM; D2O 5%

sample_conditions_1: ionic strength: 0 mM; pH: 6; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

Analysis, CCPN - chemical shift assignment

CcpNMR, CCPN - peak picking

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

Rowland NMR Toolkit, Gregory P. Mullen - processing

NMR spectrometers:

  • Bruker AvanceIII 900 MHz

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