BMRB Entry 34062

Name: Quadruplex with flipped tetrad formed by a human telomeric sequence
Published: 2017-04-13

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PDB ID: 5mbr
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34062
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Quadruplex with flipped tetrad formed by a human telomeric sequence

Deposition date:

2016-11-08

Original release date:

2017-04-13

Authors:

Dickerhoff, J.; Haase, L.; Langel, W.; Weisz, K.

Citation:

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).
PubMed: 28318229

Assembly members:

Assembly members:
entity_1, polymer, 24 residues, 7645.855 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: TTXGGTTAXGGTTAGGGTTA XGGA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	46
1H chemical shifts	197

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 24 residues - 7645.855 Da.

1

DT

GF2

DG

DT

DA

GF2

DG

2

DG

DT

DA

DG

DT

DA

3

GF2

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