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BMRB: 19620


19620
2MH6
Solution structure of DNA duplex containing N3T-ethylene-N1I interstrand cross-link
Authors
Denisov, A.Y., O'Flaherty, D.K., Noronha, A.M., Wilds, C.J.
Assembly
DNA duplex containing N3T-ethylene-N1I
Entity
1. DNA (5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3') (polymer, Thiol state: not present), 8 monomers, 2449.565 Da Detail

CAGTTCCA


2. DNA (5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3') (polymer, Thiol state: not present), 8 monomers, 2684.547 Da Detail

TGGAXCTG


Total weight
5134.1123 Da
Max. entity weight
2684.547 Da
Exptl. method
solution NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 93.8 %, Completeness: 68.7 %, Completeness (bb): 71.4 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All68.7 % (101 of 147)68.7 % (101 of 147)
Suger, PO471.4 % (75 of 105)71.4 % (75 of 105)
Nucleobase61.9 % (26 of 42)61.9 % (26 of 42)
Aromatic73.3 % (22 of 30)73.3 % (22 of 30)
Methyl100.0 % (4 of 4)100.0 % (4 of 4)

1. DNA (5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3')

CAGTTCCA

2. DNA (5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3')

TGGAXCTG

Show sample condition
Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5


#NameIsotope labelingTypeConcentration
1DNA (5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3')natural abundance0.5 mM
2DNA (5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3')natural abundance0.5 mM
3NaClnatural abundance100 mM
4sodium phosphatenatural abundance15 mM
5D2O[U-100% 2H]100 %
Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5


#NameIsotope labelingTypeConcentration
6DNA (5'-D(*CP*AP*GP*TP*TP*CP*CP*A)-3')natural abundance0.5 mM
7DNA (5'-D(*TP*GP*GP*AP*IP*CP*TP*G)-3')natural abundance0.5 mM
8NaClnatural abundance100 mM
9sodium phosphatenatural abundance15 mM
10D2O[U-100% 2H]10 %
11H2Onatural abundance90 %

Release date
2013-12-11
Citation
NMR structure of an ethylene interstrand cross-linked DNA which mimics the lesion formed by 1,3-bis(2-chloroethyl)-1-nitrosourea
O'Flaherty, D.K., Denisov, A.Y., Noronha, A.M., Wilds, C.J.
ChemMedChem (2014), 9, 2099-2103, PubMed 24931822 , DOI 10.1002/cmdc.201402121 ,
Experiments performed 5 experiments Detail
NMR combined restraints 4 contents Detail
Keywords NMR, DNA duplex, interstrand cross-link, solution structure