BMRB Entry 30482

Name: Three-Dimensional Structures for mastoparano-L
Published: 2019-06-21

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30482

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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: Three-Dimensional Structures for mastoparano-L

Deposition date: 2018-06-21 Original release date: 2019-06-21

Authors: Alves, E.; Rodriguez, L.; Liao, L.

Citation: Alves, E.; Rodriguez, L.; Liao, L.. "Three-Dimensional Structures for mastoparano-L" . ., .-..

Assembly members:
entity_1, polymer, 15 residues, 1480.923 Da.

Natural source: Common Name: Vespula lewisii Taxonomy ID: 7452 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Vespula lewisii

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: INLKALAALAKKILX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	20
15N chemical shifts	15
1H chemical shifts	118

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 15 residues - 1480.923 Da.

1

ILE

ASN

LEU

LYS

ALA

LEU

ALA

LEU

ALA

2

LYS

ILE

LEU

NH2

Samples:

sample_1: mastoparano-L 1 mM; SDS-d25, [U-98% 2H], 100 mM; TMSP-d4, [U-98% 2H], 5 % v/v; H2O 90 % v/v; D2O, [U-99% 2H], 10 % v/v

sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

NMRView, Johnson, One Moon Scientific - chemical shift assignment

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

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

NMR spectrometers:

Bruker AvanceIII 500 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts