BMRB Entry 30787
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30787
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Solution NMR structure of citrulassin F PubMed: 33249828
Deposition date: 2020-08-13 Original release date: 2020-12-14
Authors: Harris, L.; Mitchell, D.
Citation: Harris, Lonnie; Saint-Vincent, Patricia; Guo, Xiaorui; Hudson, Graham; DiCaprio, Adam; Zhu, Lingyang; Mitchell, Douglas. "Reactivity-Based Screening for Citrulline-Containing Natural Products Reveals a Family of Bacterial Peptidyl Arginine Deiminases" ACS Chem. Biol. 15, 3167-3175 (2020).
Assembly members:
entity_1, polymer, 15 residues, 1658.924 Da.
Natural source: Common Name: Streptomyces avermitilis Taxonomy ID: 33903 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces avermitilis
Experimental source: Production method: recombinant technology Host organism: Streptomyces avermitilis
Entity Sequences (FASTA):
entity_1: LLGRSGNDRLILSKN
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 59 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 15 residues - 1658.924 Da.
| 1 | LEU | LEU | GLY | ARG | SER | GLY | ASN | ASP | ARG | LEU | ||||
| 2 | ILE | LEU | SER | LYS | ASN |
Samples:
sample_1: citrulassin F 10 mg/mL
sample_conditions_1: pH: 2; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
Sparky, Goddard - chemical shift assignment
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMR spectrometers:
- Agilent OneNMR 600 MHz