BMRB Entry 34075

Name: HYL-20k
Published: 2017-08-31

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PDB ID: 5mml
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34075
MolProbity Validation Chart

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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: HYL-20k PubMed: 28830077

Deposition date: 2016-12-10 Original release date: 2017-08-31

Authors: Hexnerova, R.

Citation: Nesuta, O.; Budesinsky, M.; Hadravova, R.; Monincova, L.; Humpolickova, J.; Cerovsky, V.. "How proteases from Enterococcus faecalis contribute to its resistance to short alpha-helical antimicrobial peptides." Pathog. Dis. 75, .-. (2017).

Assembly members:
entity_1, polymer, 16 residues, 1831.356 Da.
entity_NH2, non-polymer, 16.023 Da.

Natural source: Common Name: bees Taxonomy ID: 1126410 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hylaeus signatus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GILSSLWKKLKKIIAK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
15N chemical shifts	16
1H chemical shifts	141

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2

Entities:

Entity 1, entity_1 16 residues - 1831.356 Da.

1

GLY

ILE

LEU

SER

LEU

TRP

LYS

LEU

2

LYS

ILE

ALA

LYS

Entity 2, entity_2 - H2 N - 16.023 Da.

1

NH2

Samples:

sample_1: entity_1 5 mM; trifluoroethanol, CF3CD2OH, 30%

sample_conditions_1: pH: 4; 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

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

SPARKY, Goddard - chemical shift assignment, peak picking

TOPSPIN, Bruker Biospin - collection, data analysis

NMR spectrometers:

Bruker AvanceIII 600 MHz

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