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 25853

Title: Chemical Shift Assignments and Structure Determination for spider toxin, U33-theraphotoxin-Cg1c

Deposition date: 2015-10-20 Original release date: 2016-08-25

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:
entity, polymer, 76 residues, 8143.186 Da.

Natural source:   Common Name: Chilobrachys guangxiensis   Taxonomy ID: 278060   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Chilobrachys guangxiensis

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

Entity Sequences (FASTA):
entity: SVTCGGKQCKPNSCCVQNSH GKGKDSPRCHPLGKLNNPCE VEPNENGIYSQHCPCGEGLS CTKVGEPNKLRCQEES

Data sets:
Data typeCount
13C chemical shifts290
15N chemical shifts79
1H chemical shifts476

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 76 residues - 8143.186 Da.

1   SERVALTHRCYSGLYGLYLYSGLNCYSLYS
2   PROASNSERCYSCYSVALGLNASNSERHIS
3   GLYLYSGLYLYSASPSERPROARGCYSHIS
4   PROLEUGLYLYSLEUASNASNPROCYSGLU
5   VALGLUPROASNGLUASNGLYILETYRSER
6   GLNHISCYSPROCYSGLYGLUGLYLEUSER
7   CYSTHRLYSVALGLYGLUPROASNLYSLEU
8   ARGCYSGLNGLUGLUSER

Samples:

Cg1c: Cg1c, [U-99% 13C; U-99% 15N], 300 uM; D2O 5%; DSS 10 uM; H2O 95%; sodium azide 5%; MES 20 mM

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

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCCg1cisotropicsample_conditions_1
3D CBCA(CO)NHCg1cisotropicsample_conditions_1
3D HNCACBCg1cisotropicsample_conditions_1
3D HNCOCg1cisotropicsample_conditions_1
3D 1H-15N NOESYCg1cisotropicsample_conditions_1
3D 1H-13C NOESY aliphaticCg1cisotropicsample_conditions_1
3D 1H-13C NOESY aromaticCg1cisotropicsample_conditions_1
3D HBHA(CO)NHCg1cisotropicsample_conditions_1
4D HCC(CO)NH-TOCSYCg1cisotropicsample_conditions_1

Software:

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

TALOS, Cornilescu, Delaglio and Bax - Dihedral angle prediction

TOPSPIN v3.2, Bruker Biospin - collection

SPARKY, Goddard - chemical shift assignment

Rowland_NMR_Toolkit, Hoch JC - processing NUS data

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