BMRB Entry 34066

Name: NMR solution structure of Harzianin HK-VI in trifluoroethanol
Published: 2018-06-07

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PDB ID: 5mf8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34066
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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:

NMR solution structure of Harzianin HK-VI in trifluoroethanol

Deposition date:

2016-11-17

Original release date:

2018-06-07

Authors:

Kara, S.; Zamora-Carreras, H.; Afonin, S.; Grage, S.; Ulrich, A.; Jimenez, M.

Citation:

Citation: Kara, S.; Afonin, S.; Zamora-Carreras, H.; Bordessa, A.; Doan, V.; Takeshita, N.; Grage, S.; Chaume, G.; Jimenez, M.; Fischer, R.; Bruix, M.; Brigaud, T.; Ulrich, A.; Rebuffat, S.; Goulard, C.; Prigent, Y.; Bodo, B.; Hlimi, S.. "11-mer peptaibol Harzianin HK-VI: conformational and biological analysis" .

Assembly members:

Assembly members:
entity_1, polymer, 12 residues, 1159.505 Da.

Natural source:

Natural source: Common Name: Trichoderma pseudokoningii Taxonomy ID: 317029 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Trichoderma pseudokoningii

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XXNIIXPLLXPX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	43
1H chemical shifts	101

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 12 residues - 1159.505 Da.

1

ACE

AIB

ASN

ILE

AIB

PRO

LEU

AIB

2

PRO

DCL

Samples:

sample_1: DSS 0.2 mM; Harzianin HK-VI 1.9 mM; TFE, [U-99% 2H], 100%

sample_conditions_1: ionic strength: 0 mM; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

SPARKY, Goddard - chemical shift assignment, data analysis

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 600 MHz