BMRB Entry 17409
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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/BMR17409
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Title: A biocompatible backbone modification? - Structure and dynamics of a triazole-linked DNA duplex PubMed: 22131102
Deposition date: 2011-01-13 Original release date: 2012-01-05
Authors: El-Sagheer, Afaf; Brown, Tom; Ernsting, Nikolaus P.; Dehmel, Lars; Griesinger, Christian; M gge, Clemens
Citation: Dallmann, Andre; El-Sagheer, Afaf; Dehmel, Lars; Muegge, Clemens; Griesinger, Christian; Ernsting, Nikolaus; Brown, Tom. "Structure and Dynamics of Triazole-Linked DNA: Biocompatibility Explained" Chemistry 17, 14714-14717 (2011).
Assembly members:
DNA_strand_I, polymer, 13 residues, Formula weight is not available
DNA_strand_II, polymer, 13 residues, Formula weight is not available
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
DNA_strand_I: GCTGCAAACGTCG
DNA_strand_II: CGACGTXTGCAGC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 94 |
| 1H chemical shifts | 212 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | DNA_strand_I | 1 |
| 2 | DNA_strand_II | 2 |
Entities:
Entity 1, DNA_strand_I 13 residues - Formula weight is not available
| 1 | DG | DC | DT | DG | DC | DA | DA | DA | DC | DG | ||||
| 2 | DT | DC | DG |
Entity 2, DNA_strand_II 13 residues - Formula weight is not available
X=residue containing triazole linkage
| 1 | DC | DG | DA | DC | DG | DT | TAL | DT | DG | DC | ||||
| 2 | DA | DG | DC |
Samples:
D2O: DNA strand I 3 mM; DNA strand II 3 mM; D2O, [U-100% 2H], 99.98%; sodium chloride 150 mM; sodium phosphate 10 mM
H2O: DNA strand I 3 mM; DNA strand II 3 mM; D2O, [U-99% 2H], 10%; H2O 90%; sodium chloride 150 mM; sodium phosphate 10 mM
D2O_Pf1: DNA strand I 3 mM; DNA strand II 3 mM; D2O, [U-100% 2H], 99.98%; Pf1 phage 20 mg/ml; sodium chloride 150 mM; sodium phosphate 10 mM
sample_conditions_1: ionic strength: 150 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | D2O | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | D2O | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | D2O | isotropic | sample_conditions_1 |
| 2D 1H-13C HMQC | D2O | isotropic | sample_conditions_1 |
| 2D 1H-13C HMQC | D2O_Pf1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | H2O | isotropic | sample_conditions_1 |
Software:
CARA v1.84, Keller and Wuthrich - chemical shift assignment, peak picking
TOPSPIN v2.1, Bruker Biospin - collection, processing
X-PLOR NIH v2.20, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
NMR spectrometers:
- Bruker Avance 600 MHz