BMRB Entry 53021
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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/BMR53021
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Mallett, Tyler; Lamer, Tess; Aleksadrzak-Piekarczyk, Tamara; Mckay, Ryan; Catenza, Karizza; Sit, Clarissa; Rainey, Jan; Towle-Straub, Kaitlyn; Vederas, John; van Belkum, Marco. "Solution Structure of the Broad-Spectrum Bacteriocin Garvicin Q" Int. J. Mol. Sci. 26, 7846-7846 (2025).
PubMed: 40869166
Assembly members:
entity_1, polymer, 119 residues, Formula weight is not available
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pSPIH6
Entity Sequences (FASTA):
entity_1: MGSSHHHHHHGSGLVPRGSA
SMSDSEVNQEAKPEVKPEVK
PETHINLKVSDGSSEIFFKI
KKTTPLRRLMEAFAKRQGKE
MDSLRFLYDGIRIQADQTPE
DLDMEDNDIIEAHREQIGG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 402 |
| 15N chemical shifts | 108 |
| 1H chemical shifts | 644 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | SUMO | 1 |
Entities:
Entity 1, SUMO 119 residues - Formula weight is not available
| 1 | MET | GLY | SER | SER | HIS | HIS | HIS | HIS | HIS | HIS | ||||
| 2 | GLY | SER | GLY | LEU | VAL | PRO | ARG | GLY | SER | ALA | ||||
| 3 | SER | MET | SER | ASP | SER | GLU | VAL | ASN | GLN | GLU | ||||
| 4 | ALA | LYS | PRO | GLU | VAL | LYS | PRO | GLU | VAL | LYS | ||||
| 5 | PRO | GLU | THR | HIS | ILE | ASN | LEU | LYS | VAL | SER | ||||
| 6 | ASP | GLY | SER | SER | GLU | ILE | PHE | PHE | LYS | ILE | ||||
| 7 | LYS | LYS | THR | THR | PRO | LEU | ARG | ARG | LEU | MET | ||||
| 8 | GLU | ALA | PHE | ALA | LYS | ARG | GLN | GLY | LYS | GLU | ||||
| 9 | MET | ASP | SER | LEU | ARG | PHE | LEU | TYR | ASP | GLY | ||||
| 10 | ILE | ARG | ILE | GLN | ALA | ASP | GLN | THR | PRO | GLU | ||||
| 11 | ASP | LEU | ASP | MET | GLU | ASP | ASN | ASP | ILE | ILE | ||||
| 12 | GLU | ALA | HIS | ARG | GLU | GLN | ILE | GLY | GLY |
Samples:
sample_1: Small Ubiquitin-like Modifier (SUMO), [U-99% 13C; U-99% 15N], 1 ± 0.1 mM
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 300.5 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D noesy-Chsqc | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D noesy-Nhsqc | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D Nhsqc-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR NIH v3.9.8 - chemical shift calculation
TALOS-N v4.01 - geometry optimization
CcpNMR v3.2.12 - chemical shift assignment
NMR spectrometers:
- Varian INOVA 600 MHz
- Bruker AVIIIHD 800 MHz
Related Database Links:
| Smt3 Solution Structure | 1L2N |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks