BMRB Entry 30867

Name: Structural studies about ScnTx neurotoxin using Solution NMR 2D and 3D
Published: 2021-04-11

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PDB ID: 7luw
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30867
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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:

Structural studies about ScnTx neurotoxin using Solution NMR 2D and 3D

Deposition date:

2021-02-23

Original release date:

2021-04-11

Authors:

del Rio-Portilla, F.; Lopez-Giraldo, A.

Citation:

Citation: del Rio-Portilla, F.; Lopez-Giraldo, A.. "The Three-Dimensional Structure of the Neurotoxin SCNTX" .

Assembly members:

Assembly members:
entity_1, polymer, 76 residues, 8711.008 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MRGSHHHHHHGSIEGRMICY NQQSSQPPTTKTCSETSCYK KTWRDHRGTIIERGCGCPKV KPGIKLHCCRTDKCNN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	208
15N chemical shifts	66
1H chemical shifts	450

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 76 residues - 8711.008 Da.

1

MET

ARG

GLY

SER

HIS

2

GLY

SER

ILE

GLU

GLY

ARG

MET

ILE

CYS

TYR

3

ASN

GLN

SER

GLN

PRO

THR

4

LYS

THR

CYS

SER

GLU

THR

SER

CYS

TYR

LYS

5

LYS

THR

TRP

ARG

ASP

HIS

ARG

GLY

THR

ILE

6

ILE

GLU

ARG

GLY

CYS

GLY

CYS

PRO

LYS

VAL

7

LYS

PRO

GLY

ILE

LYS

LEU

HIS

CYS

ARG

8

THR

ASP

LYS

CYS

ASN

Samples:

sample_1: SCNTX NEUROTOXIN 1 mM

sample_2: SCNTX NEUROTOXIN, [U-100% 13C; U-100% 15N, 1H], 0.7 mM

sample_conditions_1: ionic strength: 0 Not defined; pH: 6.8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_2	isotropic	sample_conditions_1
3D C(CO)NH	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D H(CCO)NH	sample_2	isotropic	sample_conditions_1
3D HNCA	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1

Software:

Amber v16, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman - refinement

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation

CARA v1.5, Keller and Wuthrich - chemical shift assignment, peak picking

NMRFAM-SPARKY, Woonghee Lee, John L. Markley and John L. Markley - chemical shift assignment

TALOS vN, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

Bruker AVANCE III 700 MHz

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