BMRB Entry 30944
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30944
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Title: The solution structure of remipede double-ICK toxin phi-Xibalbin3-Xt3a
Deposition date: 2021-08-27 Original release date: 2022-08-26
Authors: Maxwell, M.; Chin, Y.; Mobli, M.
Citation: Maxwell, M.; Chin, Y.; Thekkedam, C.; Smith, J.; Jia, X.; Launikonis, B.; Dulhunty, A.; Undheim, E.; Mobli, M.. "Characterization of remipede double-ICK toxin and its effects on ryanodine receptor subtypes one and two" .
Assembly members:
entity_1, polymer, 82 residues, 8856.960 Da.
Natural source: Common Name: Xibalbanus tulumensis Taxonomy ID: 1519145 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Xibalbanus tulumensis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: SAVLWNQQYDKTVCNQEGEF
CSKSGVDCCAGLSCRKYNLM
GYGVCAAQTCSEEGTFCSLS
DSDCCSGLKCKRRGHGYGEC
SK
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 288 |
| 15N chemical shifts | 78 |
| 1H chemical shifts | 472 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 82 residues - 8856.960 Da.
| 1 | SER | ALA | VAL | LEU | TRP | ASN | GLN | GLN | TYR | ASP | ||||
| 2 | LYS | THR | VAL | CYS | ASN | GLN | GLU | GLY | GLU | PHE | ||||
| 3 | CYS | SER | LYS | SER | GLY | VAL | ASP | CYS | CYS | ALA | ||||
| 4 | GLY | LEU | SER | CYS | ARG | LYS | TYR | ASN | LEU | MET | ||||
| 5 | GLY | TYR | GLY | VAL | CYS | ALA | ALA | GLN | THR | CYS | ||||
| 6 | SER | GLU | GLU | GLY | THR | PHE | CYS | SER | LEU | SER | ||||
| 7 | ASP | SER | ASP | CYS | CYS | SER | GLY | LEU | LYS | CYS | ||||
| 8 | LYS | ARG | ARG | GLY | HIS | GLY | TYR | GLY | GLU | CYS | ||||
| 9 | SER | LYS |
Samples:
sample_1: Xt3a, [U-13C; U-15N], 500 uM; sodium phosphate 20 mM; DSS 10 uM; sodium azide 0.02%
sample_2: Xt3a, [U-13C; U-15N], 190 uM; sodium phosphate 20 mM; DSS 10 uM; sodium azide 0.02%
sample_conditions_1: ionic strength: 20 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
| 3D HCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 2D CB(CGCC-TOCSY)Haro | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - collection, processing
Rowland NMR Toolkit (RNMRTK), Rowland - processing
CcpNmr Analysis, CCPN - chemical shift assignment, peak picking
TALOS-N, Yang Shen and Ad Bax - geometry optimization
CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
NMR spectrometers:
- Bruker AVANCE NEO 900 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts