BMRB Entry 30333
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30333
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Title: Capped-strapped peptide
Deposition date: 2017-08-13 Original release date: 2018-02-15
Authors: Wu, H.; Wu, Y.
Citation: Wu, H.; Acharyya, A.; Wu, Y.; Liu, L.; Jo, H.; Gai, F.; DeGrado, W.. "An ideal alpha-helix by bridging capping motifs in a short peptide" . ., .-..
Assembly members:
entity_1, polymer, 15 residues, 1445.716 Da.
entity_B0I, non-polymer, 182.261 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XTPRQARAARAAXCX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 30 |
| 1H chemical shifts | 92 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | entity_2 | 2 |
Entities:
Entity 1, entity_1 15 residues - 1445.716 Da.
| 1 | H00 | THR | PRO | ARG | GLN | ALA | ARG | ALA | ALA | ARG | ||||
| 2 | ALA | ALA | DAL | CYS | NH2 |
Entity 2, entity_2 - C14 H14 - 182.261 Da.
| 1 | B0I |
Samples:
sample_1: Capped-strapped peptide A37 0.6 mM
sample_conditions_1: ionic strength: 50 mM; pH: 4.0; pressure: 1 atm; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - data analysis
SPARKY, Goddard - chemical shift assignment, peak picking
TALOS, Cornilescu, Delaglio and Bax - data analysis
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMR spectrometers:
- Bruker AvanceII 900 MHz