BMRB Entry 30372
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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/BMR30372
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Title: NMR Solution structure of U-SLPTX15-Sm2a
Deposition date: 2017-11-09 Original release date: 2018-11-06
Authors: Harvey, P.; Craik, D.; Durek, T.; Dash, T.
Citation: Dash, T.; Shafee, T.; Harvey, P.; Julius, D.; Vetter, I.; Peigneur, S.; Tytgat, J.; Anderson, M.; Craik, D.; Durek, T.; Undheim, E.. "The origin of defense: centipede toxin structure reveals a pre-eukaryotic origin of the CSab defensin superfamily" . ., .-..
Assembly members:
entity_1, polymer, 53 residues, 6007.699 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: EETEEPIRHAKKNPSEGECK
KACADAFANGDQSKIAKAEN
FKDYYCNCHIIIH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 115 |
| 15N chemical shifts | 43 |
| 1H chemical shifts | 346 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 53 residues - 6007.699 Da.
| 1 | GLU | GLU | THR | GLU | GLU | PRO | ILE | ARG | HIS | ALA | ||||
| 2 | LYS | LYS | ASN | PRO | SER | GLU | GLY | GLU | CYS | LYS | ||||
| 3 | LYS | ALA | CYS | ALA | ASP | ALA | PHE | ALA | ASN | GLY | ||||
| 4 | ASP | GLN | SER | LYS | ILE | ALA | LYS | ALA | GLU | ASN | ||||
| 5 | PHE | LYS | ASP | TYR | TYR | CYS | ASN | CYS | HIS | ILE | ||||
| 6 | ILE | ILE | HIS |
Samples:
sample_1: peptide 1.0 mM
sample_2: peptide 1.0 mM
sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | not available | sample_conditions_1 |
| 2D 1H-1H ECOSY | sample_2 | not available | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | not available | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | not available | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | not available | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | not available | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | not available | sample_conditions_1 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNMR, CCPN - chemical shift assignment
MOLPROBITY, Richardson - data analysis
TOPSPIN v2.1, Bruker Biospin - collection
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts