BMRB Entry 34468
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR34468
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Title: Solution structure of the antifungal protein PAFC
Deposition date: 2019-12-19 Original release date: 2020-10-23
Authors: Czajlik, A.; Holzknecht, J.; Marx, F.; Batta, G.
Citation: Czajlik, A.; Holzknecht, J.; Marx, F.; Batta, G.. "Solution structure and dynamics of the antifungal protein PAFC" . ., .-..
Assembly members:
entity_1, polymer, 64 residues, 6639.278 Da.
Natural source: Common Name: Penicillium rubens Wisconsin 54-1255 Taxonomy ID: 500485 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Penicillium rubens
Experimental source: Production method: recombinant technology Host organism: Penicillium rubens Wisconsin 54-1255
Entity Sequences (FASTA):
entity_1: DTCGGGYGVDQRRTNSPCQA
SNGDRHFCGCDRTGIVECKG
GKWTEIQDCGGASCRGVSQG
GARC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 220 |
| 15N chemical shifts | 68 |
| 1H chemical shifts | 346 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 64 residues - 6639.278 Da.
| 1 | ASP | THR | CYS | GLY | GLY | GLY | TYR | GLY | VAL | ASP | ||||
| 2 | GLN | ARG | ARG | THR | ASN | SER | PRO | CYS | GLN | ALA | ||||
| 3 | SER | ASN | GLY | ASP | ARG | HIS | PHE | CYS | GLY | CYS | ||||
| 4 | ASP | ARG | THR | GLY | ILE | VAL | GLU | CYS | LYS | GLY | ||||
| 5 | GLY | LYS | TRP | THR | GLU | ILE | GLN | ASP | CYS | GLY | ||||
| 6 | GLY | ALA | SER | CYS | ARG | GLY | VAL | SER | GLN | GLY | ||||
| 7 | GLY | ALA | ARG | CYS |
Samples:
sample_1: acetic acid, [U-100% 2H], 20 mM; PAFC 1.5 mM; H2O 95%; D2O, [U-2H], 5%
sample_2: acetic acid, [U-100% 2H], 20 mM; PAFC, [U-100% 13C; U-100% 15N], 650 uM; H2O 95%; D2O, [U-2H], 5%
sample_conditions_1: ionic strength: 0.007 M; pH: 4.5; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 0.007 M; pH: 4.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_2 |
| 3D HN(COCA)CB | sample_2 | isotropic | sample_conditions_2 |
| 3D HNCACB | sample_2 | isotropic | sample_conditions_2 |
| 3D HN(CO)CA | sample_2 | isotropic | sample_conditions_2 |
| 3D HNCA | sample_2 | isotropic | sample_conditions_2 |
| 3D HNHA | sample_2 | isotropic | sample_conditions_2 |
| 3D 1H-15N TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 3D HN(CA)CO | sample_2 | isotropic | sample_conditions_2 |
| 3D HNCO | sample_2 | isotropic | sample_conditions_2 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_2 |
Software:
TALOS vN, Cornilescu, Delaglio and Bax - refinement
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, peak picking
TopSpin v3.1, Bruker Biospin - processing
NMR spectrometers:
- Bruker AVANCE III 700.13 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts