BMRB Entry 34174

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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/BMR34174
MolProbity Validation Chart

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Title:
2'F-ANA-G modified quadruplex with a flipped tetrad
Deposition date:
2017-08-27
Original release date:
2017-10-13
Authors:
Dickerhoff, J.; Weisz, K.
Citation:

Citation: Dickerhoff, J.; Weisz, K.. "Nonconventional C-HF Hydrogen Bonds Support a Tetrad Flip in Modified G-Quadruplexes."  J. Phys. Chem. Lett. ., 5148-5152 (2017).
PubMed: 28976755

Assembly members:

Assembly members:
entity_1, polymer, 22 residues, 7026.464 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   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):
entity_1: XGGATXGGACACAGGGGACX GG

Data sets:
Data typeCount
13C chemical shifts27
1H chemical shifts164

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 22 residues - 7026.464 Da.

1   GFLDGDGDADTGFLDGDGDADC
2   DADCDADGDGDGDGDADCGFL
3   DGDG

Samples:

sample_1: DNA 0.58 mM; potassium phosphate 10 mM

sample_2: DNA 0.58 mM; potassium phosphate 10 mM

sample_conditions_1: ionic strength: 10 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D DQF-COSYsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1

Software:

AMBER, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

Analysis, CCPN - chemical shift assignment, peak picking

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

NMR spectrometers:

  • Bruker Avance 600 MHz