BMRB Entry 26913

Name: Partially-Deuterated Samples of HET-s(218-289) Fibrils: Assignment and Deuterium Isotope Effect
Published: 2017-01-30

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26913

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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:

Partially-Deuterated Samples of HET-s(218-289) Fibrils: Assignment and Deuterium Isotope Effect

Deposition date:

2016-09-30

Original release date:

2017-01-30

Authors:

Smith, Albert; Ravotti, Francesco; Testori, Emilie; Cadalbert, Riccardo; Ernst, Matthias; Boeckmann, Anja; Meier, Beat

Citation:

Citation: Smith, Albert; Ravotti, Francesco; Testori, Emilie; Cadalbert, Riccardo; Ernst, Matthias; Boeckmann, Anja; Meier, Beat. "Partially-deuterated samples of HET-s(218-289) fibrils: assignment and deuterium isotope effect" J. Biomol. NMR 67, 109-119 (2017).
PubMed: 28074361

Assembly members:

Assembly members:
HET-s_(218-289), polymer, 79 residues, 8667.732 Da.

Natural source:

Natural source: Common Name: Podospora anserina Taxonomy ID: 5145 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Podospora anserina

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-24a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
HET-s_(218-289): MKIDAIVGRNSAKDIRTEER ARVQLGNVVTAAALHGGIRI SDQTTNSVETVVGKGESRVL IGNEYGGKGFWDNHHHHHH

Data sets:

assigned_chemical_shifts

Data type	Count
13C chemical shifts	230
15N chemical shifts	86
1H chemical shifts	159

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HET-s(218-289) fibrils	1

Entities:

Entity 1, HET-s(218-289) fibrils 79 residues - 8667.732 Da.

1

MET

LYS

ILE

ASP

ALA

ILE

VAL

GLY

ARG

ASN

2

SER

ALA

LYS

ASP

ILE

ARG

THR

GLU

ARG

3

ALA

ARG

VAL

GLN

LEU

GLY

ASN

VAL

THR

4

ALA

LEU

HIS

GLY

ILE

ARG

ILE

5

SER

ASP

GLN

THR

ASN

SER

VAL

GLU

THR

6

VAL

GLY

LYS

GLY

GLU

SER

ARG

VAL

LEU

7

ILE

GLY

ASN

GLU

TYR

GLY

LYS

GLY

PHE

8

TRP

ASP

ASN

HIS

Samples:

HN_sample: HET-s (218-289), 100%-HN [U-13C; U-15N; U-2H], 25 – 40 % w/w; H2O60 – 75 % w/w

HA_sample: HET-s (218-289), 100% DN [U-100% 13C; U-100% 15N, 75%-D], 25 – 40 % w/w; D2O, [U-2H], 60 – 75 % w/w

HA_HN_sample: HET-s (218-289), 100% DN [U-100% 13C; U-100% 15N, 75%-D], 25 – 40 % w/w; H2O60 – 75 % w/w

sample_conditions_1: ionic strength: 0 M; pH: 5.0; pressure: 1 atm; temperature: 296.3 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HACACB	HA_sample	solid	sample_conditions_1
3D NCAHA	HA_HN_sample	solid	sample_conditions_1
2D HACA	HA_sample	solid	sample_conditions_1
3D HNCA	HN_sample	solid	sample_conditions_1
2D HN	HN_sample	solid	sample_conditions_1

Software:

CCPNMR v2.2, CCPN - chemical shift assignment

TOPSPIN v3.2, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 850 MHz