BMRB Entry 36019

Name: Solution structure of rattusin
Published: 2017-04-11

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PDB ID: 5gwg
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36019
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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:

Solution structure of rattusin

Deposition date:

2016-09-11

Original release date:

2017-04-11

Authors:

Lee, C.; Min, H.

Citation:

Citation: Min, Hye Jung; Yun, Hyosuk; Ji, Sehyeon; Rajasekaran, Ganesan; Kim, Jae Il; Kim, Jeong-Sun; Shin, Song Yub; Lee, Chul Won. "Rattusin structure reveals a novel defensin scaffold formed by intermolecular disulfide exchanges." Sci. Rep. 7, 45282-45282 (2017).
PubMed: 28345637

Assembly members:

Assembly members:
Defensin alpha-related sequence 1, polymer, 31 residues, 3657.355 Da.

Natural source:

Natural source: Common Name: Rat Taxonomy ID: 10116 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rattus norvegicus

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: unidentified

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Defensin alpha-related sequence 1: LRVRRTLQCSCRRVCRNTCS CIRLSRSTYAS

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	186

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1, 1	1
2	entity_1, 2	1

Entities:

Entity 1, entity_1, 1 31 residues - 3657.355 Da.

1

LEU

ARG

VAL

ARG

THR

LEU

GLN

CYS

SER

2

CYS

ARG

VAL

CYS

ARG

ASN

THR

CYS

SER

3

CYS

ILE

ARG

LEU

SER

ARG

SER

THR

TYR

ALA

4

SER

Samples:

sample_1: rattusin 1.0 ± 0.2 mM; Sodium phosphate 10 mM; NaCl 50 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1
2D DQF-COSY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

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

NMR spectrometers:

Bruker Avance 600 MHz