BMRB Entry 34063

Name: Quadruplex with flipped tetrad formed by an artificial sequence
Published: 2017-04-13

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PDB ID: 5mcr
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34063
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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 an artificial sequence

Deposition date:

2016-11-10

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, 22 residues, 6946.484 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:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	26
1H chemical shifts	158

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 22 residues - 6946.484 Da.

1

GF0

DG

DA

DT

GF2

DG

DA

DC

2

DA

DC

DA

DG

DA

DC

GF2

3

DG

Samples:

sample_1: DNA 0.9 mM; potassium phosphate 10.0 mM

sample_2: DNA 0.9 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 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 - chemical shift assignment, peak picking

X-PLOR NIH v2.39, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

NMR spectrometers:

Bruker Avance 600 MHz