BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 30372

Title: NMR Solution structure of U-SLPTX15-Sm2a

Deposition date: 2017-11-09 Original release date: 2018-11-06

Authors: Harvey, P.; Craik, D.; Durek, T.; Dash, T.

Citation: Dash, T.; Shafee, T.; Harvey, P.; Julius, D.; Vetter, I.; Peigneur, S.; Tytgat, J.; Anderson, M.; Craik, D.; Durek, T.; Undheim, E.. "The origin of defense: centipede toxin structure reveals a pre-eukaryotic origin of the CSab defensin superfamily"  . ., .-..

Assembly members:
entity_1, polymer, 53 residues, 6007.699 Da.

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

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: EETEEPIRHAKKNPSEGECK KACADAFANGDQSKIAKAEN FKDYYCNCHIIIH

Data sets:
Data typeCount
13C chemical shifts115
15N chemical shifts43
1H chemical shifts346

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 53 residues - 6007.699 Da.

1   GLUGLUTHRGLUGLUPROILEARGHISALA
2   LYSLYSASNPROSERGLUGLYGLUCYSLYS
3   LYSALACYSALAASPALAPHEALAASNGLY
4   ASPGLNSERLYSILEALALYSALAGLUASN
5   PHELYSASPTYRTYRCYSASNCYSHISILE
6   ILEILEHIS

Samples:

sample_1: peptide 1.0 mM

sample_2: peptide 1.0 mM

sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1not availablesample_conditions_1
2D 1H-1H ECOSYsample_2not availablesample_conditions_1
2D 1H-13C HSQC aliphaticsample_2not availablesample_conditions_1
2D 1H-15N HSQCsample_1not availablesample_conditions_1
2D 1H-1H NOESYsample_2not availablesample_conditions_1
2D 1H-1H NOESYsample_1not availablesample_conditions_1
2D 1H-1H TOCSYsample_2not availablesample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNMR, CCPN - chemical shift assignment

MOLPROBITY, Richardson - data analysis

TOPSPIN v2.1, Bruker Biospin - collection

NMR spectrometers:

  • Bruker Avance 600 MHz

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