BMRB Entry 30352

Name: NMR structure of U21-hexatoxin-Hi1a toxin from Australian Funnel-web spider Hadronyche infensa
Published: 2018-10-08

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PDB ID: 6ba3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30352
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR structure of U21-hexatoxin-Hi1a toxin from Australian Funnel-web spider Hadronyche infensa

Deposition date: 2017-10-12 Original release date: 2018-10-08

Authors: Chin, Y.K.; Pineda, S.; King, G.

Citation: Pineda, S.; Chin, Y.K.; Senff, S.; Mobli, M.; Escoubas, P.; Nicholson, G.; Kass, Q.; Fry, B.; Mattick, J.; King, G.. "Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa" . ., .-..

Assembly members:
entity_1, polymer, 74 residues, 8197.243 Da.

Natural source: Common Name: spiders Taxonomy ID: 153481 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hadronyche infensa

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

Entity Sequences (FASTA):
entity_1: SNRWNLGYGIPHKQVKLPNG QLCKEPGDSCSKRDECCKAD DQKTYSSGCAQTWSAMEGGF VRECYICAVESSMC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	282
15N chemical shifts	78
1H chemical shifts	438

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 74 residues - 8197.243 Da.

1

SER

ASN

ARG

TRP

ASN

LEU

GLY

TYR

GLY

ILE

2

PRO

HIS

LYS

GLN

VAL

LYS

LEU

PRO

ASN

GLY

3

GLN

LEU

CYS

LYS

GLU

PRO

GLY

ASP

SER

CYS

4

SER

LYS

ARG

ASP

GLU

CYS

LYS

ALA

ASP

5

ASP

GLN

LYS

THR

TYR

SER

GLY

CYS

ALA

6

GLN

THR

TRP

SER

ALA

MET

GLU

GLY

PHE

7

VAL

ARG

GLU

CYS

TYR

ILE

CYS

ALA

VAL

GLU

8

SER

MET

CYS

Samples:

sample_1: D2O 5%; Sodium citrate 20 mM; sf26, [U-99% 13C; U-99% 15N], 300 uM

sample_conditions_1: ionic strength: 20 mM; pH: 4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1

Software:

Analysis, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

Rowland_NMR_Toolkit, For processing NUS data - processing

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

TOPSPIN, Bruker Biospin - collection, processing

cyana, Guntert, Mumenthaler and Wuthrich - refinement

NMR spectrometers:

Bruker AvanceII 600 MHz
Bruker AvanceII 900 MHz

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