BMRB Entry 30783
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30783
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Title: NMR Solution Structure of plant defensin AtD90
Deposition date: 2020-08-03 Original release date: 2020-09-07
Authors: Harvey, P.; Craik, D.
Citation: Bleackley, M.; Vasa, S.; Harvey, P.; Shafee, T.; Kerenga, B.; Soares Da Costa, T.; Craik, D.; Lowe, R.; Anderson, M.. "Histidine-rich defensins from the Solanaceae and Brasicaceae are antifungal and metal binding proteins" To be published ., .-..
Assembly members:
entity_1, polymer, 52 residues, 6061.849 Da.
Natural source: Common Name: Mouse-ear cress Taxonomy ID: 3702 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Arabidopsis thaliana
Experimental source: Production method: recombinant technology Host organism: Komagataella pastoris
Entity Sequences (FASTA):
entity_1: AHCDHFLGEAPVYPCKEKAC
KSVCKEHYHHACKGECEYHG
REVHCHCYGDYH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 115 |
| 15N chemical shifts | 39 |
| 1H chemical shifts | 316 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 52 residues - 6061.849 Da.
| 1 | ALA | HIS | CYS | ASP | HIS | PHE | LEU | GLY | GLU | ALA | ||||
| 2 | PRO | VAL | TYR | PRO | CYS | LYS | GLU | LYS | ALA | CYS | ||||
| 3 | LYS | SER | VAL | CYS | LYS | GLU | HIS | TYR | HIS | HIS | ||||
| 4 | ALA | CYS | LYS | GLY | GLU | CYS | GLU | TYR | HIS | GLY | ||||
| 5 | ARG | GLU | VAL | HIS | CYS | HIS | CYS | TYR | GLY | ASP | ||||
| 6 | TYR | HIS |
Samples:
sample_1: peptide 1.0 mg/mL
sample_2: peptide 1.0 mg/mL
sample_conditions_1: pH: 4.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H ECOSY | sample_2 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - processing
CcpNmr Analysis, CCPN - data analysis
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker AVANCE III HD 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts