BMRB Entry 25853
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25853
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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
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 290 |
| 15N chemical shifts | 79 |
| 1H chemical shifts | 476 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 76 residues - 8143.186 Da.
| 1 | SER | VAL | THR | CYS | GLY | GLY | LYS | GLN | CYS | LYS | ||||
| 2 | PRO | ASN | SER | CYS | CYS | VAL | GLN | ASN | SER | HIS | ||||
| 3 | GLY | LYS | GLY | LYS | ASP | SER | PRO | ARG | CYS | HIS | ||||
| 4 | PRO | LEU | GLY | LYS | LEU | ASN | ASN | PRO | CYS | GLU | ||||
| 5 | VAL | GLU | PRO | ASN | GLU | ASN | GLY | ILE | TYR | SER | ||||
| 6 | GLN | HIS | CYS | PRO | CYS | GLY | GLU | GLY | LEU | SER | ||||
| 7 | CYS | THR | LYS | VAL | GLY | GLU | PRO | ASN | LYS | LEU | ||||
| 8 | ARG | CYS | GLN | GLU | GLU | SER |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | Cg1c | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | Cg1c | isotropic | sample_conditions_1 |
| 3D HNCACB | Cg1c | isotropic | sample_conditions_1 |
| 3D HNCO | Cg1c | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | Cg1c | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | Cg1c | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | Cg1c | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | Cg1c | isotropic | sample_conditions_1 |
| 4D HCC(CO)NH-TOCSY | Cg1c | isotropic | sample_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