BMRB Entry 25895
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25895
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Title: 1H, 13C and 15N chemical shift assignments for PARP-1 WGR domain PubMed: 26626479
Deposition date: 2015-10-08 Original release date: 2015-11-25
Authors: Neuhaus, David; Eustermann, Sebastian; Yang, Ji-Chun; Wu, Wing-Fung
Citation: Eustermann, Sebastian; Wu, Wing-Fung; Langelier, Marie-France; Yang, Ji-Chun; Easton, Laura; Riccio, Amanda; Pascal, John; Neuhaus, David. "Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1" Mol. Cell 60, 742-754 (2015).
Assembly members:
PARP-1_525-645, polymer, 127 residues, Formula weight is not available
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
PARP-1_525-645: MKLTLKGGAAVDPDSGLEHS
AHVLEKGGKVFSATLGLVDI
VKGTNSYYKLQLLEDDKENR
YWIFRSWGRVGTVIGSNKLE
QMPSKEDAIEHFMKLYEEKT
GNAWHSKNFTKYPKKFYPLE
IDYGQDE
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 238 |
| 15N chemical shifts | 119 |
| 1H chemical shifts | 461 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | PARP-1_525-645 | 1 |
Entities:
Entity 1, PARP-1_525-645 127 residues - Formula weight is not available
| 1 | MET | LYS | LEU | THR | LEU | LYS | GLY | GLY | ALA | ALA | ||||
| 2 | VAL | ASP | PRO | ASP | SER | GLY | LEU | GLU | HIS | SER | ||||
| 3 | ALA | HIS | VAL | LEU | GLU | LYS | GLY | GLY | LYS | VAL | ||||
| 4 | PHE | SER | ALA | THR | LEU | GLY | LEU | VAL | ASP | ILE | ||||
| 5 | VAL | LYS | GLY | THR | ASN | SER | TYR | TYR | LYS | LEU | ||||
| 6 | GLN | LEU | LEU | GLU | ASP | ASP | LYS | GLU | ASN | ARG | ||||
| 7 | TYR | TRP | ILE | PHE | ARG | SER | TRP | GLY | ARG | VAL | ||||
| 8 | GLY | THR | VAL | ILE | GLY | SER | ASN | LYS | LEU | GLU | ||||
| 9 | GLN | MET | PRO | SER | LYS | GLU | ASP | ALA | ILE | GLU | ||||
| 10 | HIS | PHE | MET | LYS | LEU | TYR | GLU | GLU | LYS | THR | ||||
| 11 | GLY | ASN | ALA | TRP | HIS | SER | LYS | ASN | PHE | THR | ||||
| 12 | LYS | TYR | PRO | LYS | LYS | PHE | TYR | PRO | LEU | GLU | ||||
| 13 | ILE | ASP | TYR | GLY | GLN | ASP | GLU |
Samples:
sample_1: PARP-1_525-645, [U-13C; U-15N; U-2H], 0.2 mM; TRIS, [U-2H], 50 mM; DTT, [U-2H], 1 mM; ZnSO4 0.1 mM; H2O 95%; D2O, [U-2H], 5%; sodium chloride 200 mM
sample_2: PARP-1_525-645, [U-13C; U-15N], 0.2 mM; TRIS, [U-2H], 50 mM; DTT, [U-2H], 1 mM; ZnSO4 0.1 mM; H2O 95%; D2O, [U-2H], 5%; sodium chloride 200 mM
sample_conditions_1: ionic strength: 0.25 M; pH: 7.2; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCANH | sample_2 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D HBHANH | sample_2 | isotropic | sample_conditions_1 |
Software:
SPARKY v3.115, Goddard - chemical shift assignment
TOPSPIN v2.1, Bruker Biospin - processing
Analysis v2.4.1, CCPN - chemical shift assignment, data analysis
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis
NMR spectrometers:
- Bruker Avance I 800 MHz
- Bruker Avance II+ 700 MHz
- Bruker DMX 600 MHz
- Bruker DRX 500 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts