BMRB Entry 51377

Name: Backbone and side-chain chemical shift assignments for a rosetta-designed BDBV-MPER immunogen
Published: 2022-06-06

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51377

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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:

Backbone and side-chain chemical shift assignments for a rosetta-designed BDBV-MPER immunogen

Deposition date:

2022-03-22

Original release date:

2022-06-06

Authors:

Ledwitch, Kaitlyn; Schoeder, Clara; Voehler, Markus; Meiler, Jens

Citation:

Citation: Schoeder, Clara; Gilchuk, Pavlo; Sangha, Amandeep; Ledwitch, Kaitlyn; Malherbe, Delphine; Zhang, Xuan; Binshtein, Elad; Williamson, Lauren; Martina, Cristina; Dong, Jinhui; Armstrong, Erica; Sutton, Rachel; Nargi, Rachel; Rodriguez, Jessica; Kuzmina, Natalia; Fiala, Brooke; King, Neil; Bukreyev, Alexander; Crowe, James; Meiler, Jens. "Epitope-focused immunogen design based on the ebolavirus glycoprotein HR2-MPER region" PLoS Pathog. 18, e1010518-e1010518 (2022).
PubMed: 35584193

Assembly members:

Assembly members:
Rosetta-designed BDBV-MPER immunogen, polymer, 93 residues, 10406 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: designed protein

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Rosetta-designed BDBV-MPER immunogen: MGSSHHHHHHSSGLVPRGSH MFSAVVSVGDWLQAIKMDRY KDNFTAAGYTTLEAVRNMTL DDLARIGITAITHQNKIQDS IDQIIHDFIDMHG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	296
15N chemical shifts	80
1H chemical shifts	476

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Rosetta-designed BDBV-MPER immunogen	1

Entities:

Entity 1, Rosetta-designed BDBV-MPER immunogen 93 residues - 10406 Da.

Residues 1-21 represent a flexible purification tag and were not assigned

1

MET

GLY

SER

HIS

2

SER

GLY

LEU

VAL

PRO

ARG

GLY

SER

HIS

3

MET

PHE

SER

ALA

VAL

SER

VAL

GLY

ASP

4

TRP

LEU

GLN

ALA

ILE

LYS

MET

ASP

ARG

TYR

5

LYS

ASP

ASN

PHE

THR

ALA

GLY

TYR

THR

6

THR

LEU

GLU

ALA

VAL

ARG

ASN

MET

THR

LEU

7

ASP

LEU

ALA

ARG

ILE

GLY

ILE

THR

ALA

8

ILE

THR

HIS

GLN

ASN

LYS

ILE

GLN

ASP

SER

9

ILE

ASP

GLN

ILE

HIS

ASP

PHE

ILE

ASP

10

MET

HIS

GLY

Samples:

sample_1: Rosetta-designed BDBV-MPER immunogen, [U-100% 13C; U-100% 15N], 0.4 mg/mL; imidazole 50 mM; sodium chloride 50 mM; EDTA 0.2 mM

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

NMRViewJ v8.0.3 - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III 800 MHz

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