BMRB Entry 34062
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34062
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Quadruplex with flipped tetrad formed by a human telomeric sequence PubMed: 28318229
Deposition date: 2016-11-08 Original release date: 2017-04-13
Authors: Dickerhoff, J.; Haase, L.; Langel, W.; Weisz, K.
Citation: Dickerhoff, J.; Haase, L.; Langel, W.; Weisz, K.. "Tracing Effects of Fluorine Substitutions on G-Quadruplex Conformational Changes." ACS Chem. Biol. 12, 1308-1315 (2017).
Assembly members:
entity_1, polymer, 24 residues, 7645.855 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: TTXGGTTAXGGTTAGGGTTA
XGGA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 46 |
| 1H chemical shifts | 197 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 24 residues - 7645.855 Da.
| 1 | DT | DT | GF2 | DG | DG | DT | DT | DA | GF2 | DG | ||||
| 2 | DG | DT | DT | DA | DG | DG | DG | DT | DT | DA | ||||
| 3 | GF2 | DG | DG | DA |
Samples:
sample_1: DNA 0.59 mM; potassium phosphate 10.0 mM
sample_2: DNA 0.59 mM; potassium phosphate 10.0 mM
sample_conditions_1: ionic strength: 10 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D HMBC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
AMBER v14, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
Analysis v2.1, CCPN - peak picking
Analysis v2.2, CCPN - chemical shift assignment
X-PLOR NIH v2.39, Schwieters, Kuszewski, Tjandra and Clore - structure calculation
NMR spectrometers:
- Bruker Avance 600 MHz