BMRB Entry 30145

Title:
NMR Solution Structure of Designed Peptide NC_cHHH_D1
Deposition date:
2016-07-19
Original release date:
2016-09-16
Authors:
Harvey, P.; Craik, D.
Citation:

Citation: Bhardwaj, G.; Mulligan, V.; Bahl, C.; Gilmore, J.; Harvey, P.; Cheneval, O.; Buchko, G.; Pulavarti, S.; Kaas, Q.; Eletsky, A.; Huang, P.; Johnsen, W.; Greisen, P.; Rocklin, G.; Song, Y.; Linsky, T.; Watkins, A.; Rettie, S.; Xu, X.; Carter, L.; Bonneau, R.; Olson, J.; Coutsias, E.; Correnti, C.; Szyperski, T.; Craik, D.; Baker, D.. "Accurate de novo design of hyperstable constrained peptides."  Nature 538, 329-335 (2016).
PubMed: 27626386

Assembly members:

Assembly members:
entity_1, polymer, 22 residues, 2563.837 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NPEDCRQDPEANKSPEECKK LK

Data sets:
Data typeCount
13C chemical shifts60
15N chemical shifts22
1H chemical shifts142

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 22 residues - 2563.837 Da.

1   ASNPROGLUASPCYSARGGLNASPPROGLU
2   ALAASNLYSSERPROGLUGLUCYSLYSLYS
3   LEULYS

Samples:

sample_1: design peptide NC_cHHH_D1 1.0 mg/mL

sample_2: design peptide NC_cHHH_D1 1.0 mg/mL

sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 283 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D ECOSYsample_2isotropicsample_conditions_1

Software:

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

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNMR, CCPN - chemical shift assignment

TOPSPIN v2.1, Bruker Biospin - processing

NMR spectrometers:

  • Bruker Avance 600 MHz

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