DNA duplex containing mispair-aligned O6G-heptylene-O6G interstrand cross-link
Polymer type: polydeoxyribonucleotide
Total | 1H | |
---|---|---|
All | 69.8 % (74 of 106) | 69.8 % (74 of 106) |
Suger, PO4 | 71.4 % (55 of 77) | 71.4 % (55 of 77) |
Nucleobase | 65.5 % (19 of 29) | 65.5 % (19 of 29) |
Aromatic | 72.7 % (16 of 22) | 72.7 % (16 of 22) |
Methyl | 100.0 % (3 of 3) | 100.0 % (3 of 3) |
1. DNA
CGAAAGTTTC GSolvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DNA | natural abundance | 1 mM | |
2 | D2O | natural abundance | 100 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | DNA | natural abundance | 1 mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % |
Varian Unity Inova - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DNA | natural abundance | 1 mM | |
2 | D2O | natural abundance | 100 % |
Varian Unity Inova - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DNA | natural abundance | 1 mM | |
2 | D2O | natural abundance | 100 % |
Varian Unity Inova - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DNA | natural abundance | 1 mM | |
2 | D2O | natural abundance | 100 % |
Varian Unity Inova - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DNA | natural abundance | 1 mM | |
2 | D2O | natural abundance | 100 % |
Varian Unity Inova - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | DNA | natural abundance | 1 mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18781_2lzw.nef |
Input source #2: Coordindates | 2lzw.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | True (see coodinates for details) |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
2:6:DG:O6 | 3:1:HP6:C26 | unknown | unknown | n/a |
1:6:DG:O6 | 3:1:HP6:C20 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
C | 1 | HP6 | HEPTANE | Assigned chemical shifts |
Sequence alignments
--------10- CGAAAGTTTCG ||||||||||| CGAAAGTTTCG
--------10- CGAAAGTTTCG ||||||||||| CGAAAGTTTCG
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 11 | 0 | 0 | 100.0 |
B | B | 11 | 0 | 0 | 100.0 |
Content subtype: combined_18781_2lzw.nef
Assigned chemical shifts
--------10- CGAAAGTTTCG ||||||||||| CGAAAGTTTCG
- X | X
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 106 | 74 | 69.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 77 | 55 | 71.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 29 | 19 | 65.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 3 | 3 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 9 | 9 | 100.0 |
Comp_index_ID | Comp_ID |
---|---|
1 | HP6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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Covalent bonds
Distance restraints
Dihedral angle restraints