BMRB Entry 25643

Name: Amino-terminal domain of Latrodectus hesperus MaSp1 with neutralized acidic cluster
Published: 2016-05-31

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PDB ID: 2n3e
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25643
MolProbity Validation Chart

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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:

Amino-terminal domain of Latrodectus hesperus MaSp1 with neutralized acidic cluster

Deposition date:

2015-05-29

Original release date:

2016-05-31

Authors:

Schaal, Daniel; Schwarzinger, Stephan; Bauer, Joschka; Roesch, Paul; Scheibel, Thomas; Schweimer, Kristian

Citation:

Citation: Schaal, Daniel; Schwarzinger, Stephan; Bauer, Joschka; Scheibel, Thomas; Schweimer, Kristian. "Solution structure of the amino-terminal domain of major spider silk amplulate with neutralized charge cluster" .

Assembly members:

Assembly members:
entity, polymer, 137 residues, 14011.565 Da.

Natural source:

Natural source: Common Name: western black widow spider Taxonomy ID: 256737 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Latrodectus hesperus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: GMGQANTPWSSKANADAFIN SFISAASNTGSFSQDQMENM SLIGNTLMAAMDNMGGRITP SKLQALDMAFASSVAQIAAS QGGDLGVTTNAIADALTSAF YQTTGVVNSRFISEIRSLIG MFAQASANDVYASAGSG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	367
15N chemical shifts	128
1H chemical shifts	756

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 137 residues - 14011.565 Da.

No through-space distance information for unstructured termini

1

GLY

MET

GLY

GLN

ALA

ASN

THR

PRO

TRP

SER

2

SER

LYS

ALA

ASN

ALA

ASP

ALA

PHE

ILE

ASN

3

SER

PHE

ILE

SER

ALA

SER

ASN

THR

GLY

4

SER

PHE

SER

GLN

ASP

GLN

MET

GLU

ASN

MET

5

SER

LEU

ILE

GLY

ASN

THR

LEU

MET

ALA

6

MET

ASP

ASN

MET

GLY

ARG

ILE

THR

PRO

7

SER

LYS

LEU

GLN

ALA

LEU

ASP

MET

ALA

PHE

8

ALA

SER

VAL

ALA

GLN

ILE

ALA

SER

9

GLN

GLY

ASP

LEU

GLY

VAL

THR

ASN

10

ALA

ILE

ALA

ASP

ALA

LEU

THR

SER

ALA

PHE

11

TYR

GLN

THR

GLY

VAL

ASN

SER

ARG

12

PHE

ILE

SER

GLU

ILE

ARG

SER

LEU

ILE

GLY

13

MET

PHE

ALA

GLN

ALA

SER

ALA

ASN

ASP

VAL

14

TYR

ALA

SER

ALA

GLY

SER

GLY

Samples:

sample_1: NRN1-3*, [U-95% 13C; U-90% 15N], 600 uM; sodium phosphate 20 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 20 mM; pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D CCH-NOESY	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR_NIH v1.2.1, NIH - structure solution

CCPNMR_Analysis v2.4, Vranken, Boucher, Stevens, Fogh, Pajon, Llinas, Ulrich, Markley, Ionides, Laue - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

Bruker Avance II+ 600 MHz
Bruker Avance 700 MHz

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