BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 30747

Title: Solution NMR structure of the orbitide xanthoxycyclin D

Deposition date: 2020-04-28 Original release date: 2020-08-18

Authors: Rosengren, K.; Payne, C.

Citation: Fisher, M.; Chetty, T.; Payne, C.; Crayn, D.; Berkowitz, O.; Rosengren, K.; Whelan, J.; Mylne, J.. "The genetic origin of evolidine, the first cyclopeptide discovered in plants, and related orbitides"  J. Biol. Chem. ., .-..

Assembly members:
entity_1, polymer, 8 residues, 833.971 Da.

Natural source:   Common Name: Melicope xanthoxyloides   Taxonomy ID: 1312821   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Melicope xanthoxyloides

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GTVAVQFL

Data sets:
Data typeCount
13C chemical shifts20
1H chemical shifts45

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 8 residues - 833.971 Da.

1   GLYTHRVALALAVALGLNPHELEU

Samples:

sample_1: Xanthoxycyclin D 8 ± 0.2 mg/mL

sample_conditions_1: ionic strength: 0 mM; pH: 3.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1

Software:

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

CARA, Keller and Wuthrich - chemical shift assignment, peak picking

TopSpin v4.0.3, Bruker Biospin - processing

NMR spectrometers:

  • Bruker AVANCE III 700 MHz