BMRB Entry 34655
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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/BMR34655
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Title: PAF in 50 v/v % DMSO-water solution PubMed: 36674720
Deposition date: 2021-08-13 Original release date: 2022-08-22
Authors: Czajlik, A.; Batta, G.
Citation: Czajlik, Andras; Batta, Agnes; Kerner, Kinga; Fizil, Adam; Hajdu, Dorottya; Raics, Maria; Kover, Katalin; Batta, Gyula. "DMSO-Induced Unfolding of the Antifungal Disulfide Protein PAF and Its Inactive Variant: A Combined NMR and DSC Study" Int. J. Mol. Sci. 24, 1208-1208 (2023).
Assembly members:
entity_1, polymer, 55 residues, 6263.099 Da.
Natural source: Common Name: Penicillium chrysogenum Taxonomy ID: 500485 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Penicillium chrysogenum
Experimental source: Production method: purified from the natural source
Entity Sequences (FASTA):
entity_1: AKYTGKCTKSKNECKYKNDA
GKDTFIKCPKFDNKKCTKDN
NKCTVDTYNNAVDCD
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 60 |
| 1H chemical shifts | 328 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 55 residues - 6263.099 Da.
| 1 | ALA | LYS | TYR | THR | GLY | LYS | CYS | THR | LYS | SER | ||||
| 2 | LYS | ASN | GLU | CYS | LYS | TYR | LYS | ASN | ASP | ALA | ||||
| 3 | GLY | LYS | ASP | THR | PHE | ILE | LYS | CYS | PRO | LYS | ||||
| 4 | PHE | ASP | ASN | LYS | LYS | CYS | THR | LYS | ASP | ASN | ||||
| 5 | ASN | LYS | CYS | THR | VAL | ASP | THR | TYR | ASN | ASN | ||||
| 6 | ALA | VAL | ASP | CYS | ASP |
Samples:
sample_1: acetic acid, [U-100% 2H], 20 mM; H2O 50 % v/v; DMSO, [U-2H], 50 % v/v; PAF, [U-100% 15N], 1.7 mM
sample_conditions_1: ionic strength: 0.007 M; pH: 4.5; pressure: 1 atm; temperature: 310 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHB | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin v3.1, Bruker Biospin - processing
CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, peak picking
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
NMR spectrometers:
- Bruker AVANCE III 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts