BMRB Entry 18873

Title:
Chemical shift assignment for Lewisx with a (CH2)3NH2 spacer
Deposition date:
2012-12-04
Original release date:
2013-09-26
Authors:
Zierke, Mirko; Ernst, Beat; Allain, Frederic; Schubert, Mario
Citation:

Citation: Zierke, Mirko; Smiesko, Martin; Rabbani, Said; Aeschbacher, Thomas; Cutting, Brian; Allain, Frederic; Schubert, Mario; Ernst, Beat. "Stabilization of Branched Oligosaccharides: Lewis(x) Benefits from a Nonconventional C-H...O Hydrogen Bond"  J. Am. Chem. Soc. 135, 13464-13472 (2013).
PubMed: 24001318

Assembly members:

Assembly members:
Lewisx-sp8, polymer, 4 residues, Formula weight is not available
entity_ACY, non-polymer, 60.052 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Lewisx-sp8: XXXX

Data sets:
Data typeCount
13C chemical shifts22
1H chemical shifts31

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1Lewisx1
2HAc2

Entities:

Entity 1, Lewisx 4 residues - Formula weight is not available

1   SP8aNAGGALFUC

Entity 2, HAc - C2 H4 O2 - 60.052 Da.

1   ACY

Samples:

sample_1: Lewisx-sp8 12.5 mM; acetic acid 12.5 mM

sample_conditions_1: ionic strength: 0 M; pH: 7.0; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HMQC-COSYsample_1isotropicsample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 500 MHz
  • Bruker Avance 900 MHz