BMRB Entry 30787

Name: Solution NMR structure of citrulassin F
Published: 2020-12-14

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PDB ID: 7js6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30787
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR structure of citrulassin F

Deposition date:

2020-08-13

Original release date:

2020-12-14

Authors:

Harris, L.; Mitchell, D.

Citation:

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).
PubMed: 33249828

Assembly members:

Assembly members:
entity_1, polymer, 15 residues, 1658.924 Da.

Natural source:

Natural source: Common Name: Streptomyces avermitilis Taxonomy ID: 33903 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces avermitilis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Streptomyces avermitilis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: LLGRSGNDRLILSKN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	59

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 15 residues - 1658.924 Da.

1

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