BMRB Entry 6992

Name: Three-dimensional structure of the bacterial cell wall peptidoglycan
Published: 2006-04-27

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6992

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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: Three-dimensional structure of the bacterial cell wall peptidoglycan PubMed: 16537437

Deposition date: 2006-02-16 Original release date: 2006-04-27

Authors: Meroueh, Samy; Bencze, Krisztina; Hesek, Dusan; Lee, Mijon; Fisher, Jed; Stemmler, Timothy; Mobashery, Shahriar

Citation: Meroueh, Samy; Bencze, Krisztina; Hesek, Dusan; Lee, Mijoon; Fisher, Jed; Stemmler, Timothy; Mobashery, Shahriar. "Three-dimensional structure of the bacterial cell wall peptidoglycan" Proc. Natl. Acad. Sci. U. S. A. 103, 4404-4409 (2006).

Assembly members:
Bacterial cell wall peptidoglycan, polymer, 16 residues, 2000 Da.

Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
Bacterial cell wall peptidoglycan: XXXXEKXXXXXXEKXX

Data sets:

assigned_chemical_shifts
- chem_shift_list_1

Data type	Count
1H chemical shifts	89
13C chemical shifts	59
15N chemical shifts	13

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	bacterial cell wall peptidoglycan	1

Entities:

Entity 1, bacterial cell wall peptidoglycan 16 residues - 2000 Da.

1

NAG

NAM

DGL

DAL

GLU

LYS

DAL

NAG

NAM

2

DGL

DAL

GLU

LYS

DAL

Samples:

sample_1: Bacterial cell wall peptidoglycan, [U-13C; U-15N], ; H2O 90%; D2O 10%

sample_2: Bacterial cell wall peptidoglycan, [U-13C; U-15N], ; D2O 100%

conditions_1: pH: 4; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
COSY	sample_1	not available	conditions_1
TOCSY	sample_1	not available	conditions_1
1H-15N HSQC	sample_1	not available	conditions_1
1H-13C HSQC	sample_1	not available	conditions_1
NOE	sample_1	not available	conditions_1

Software:

SPARKY, UCSF - spectral analysis

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 700 MHz
Bruker AVANCE 720 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts