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Biological Magnetic Resonance Data Bank


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BMRB Entry 25643

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PDB ID:
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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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: 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"  Not known ., .-..

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

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

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

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

Data sets:
Data typeCount
13C chemical shifts367
15N chemical shifts128
1H chemical shifts756

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 137 residues - 14011.565 Da.

No through-space distance information for unstructured termini

1   GLYMETGLYGLNALAASNTHRPROTRPSER
2   SERLYSALAASNALAASPALAPHEILEASN
3   SERPHEILESERALAALASERASNTHRGLY
4   SERPHESERGLNASPGLNMETGLUASNMET
5   SERLEUILEGLYASNTHRLEUMETALAALA
6   METASPASNMETGLYGLYARGILETHRPRO
7   SERLYSLEUGLNALALEUASPMETALAPHE
8   ALASERSERVALALAGLNILEALAALASER
9   GLNGLYGLYASPLEUGLYVALTHRTHRASN
10   ALAILEALAASPALALEUTHRSERALAPHE
11   TYRGLNTHRTHRGLYVALVALASNSERARG
12   PHEILESERGLUILEARGSERLEUILEGLY
13   METPHEALAGLNALASERALAASNASPVAL
14   TYRALASERALAGLYSERGLY

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D CCH-NOESYsample_1isotropicsample_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 simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts