BMRB Entry 17669

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR17669
MolProbity Validation Chart

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Title:
1H Chemical Shift Assignments and structure of Trp-Cage mini-protein with D-amino acid
Deposition date:
2011-05-27
Original release date:
2011-06-24
Authors:
Granillo, Agustina; Annavarapu, Srinivas; Zhang, Lei; Koder, Ronald; Nanda, Vikas
Citation:

Citation: Rodriguez-Granillo, Agustina; Annavarapu, Srinivas; Zhang, Lei; Koder, Ronald; Nanda, Vikas. "Computational design of thermostabilizing D-amino acid substitutions."  J. Am. Chem. Soc. 133, 18750-18759 (2011).
PubMed: 21978298

Assembly members:

Assembly members:
Trp-Cage_mini-protein, polymer, 20 residues, 2271.578 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: not available   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):
Trp-Cage_mini-protein: NLYIQWLKDXGPSSGRPPPS

Data sets:
Data typeCount
15N chemical shifts1
1H chemical shifts141

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1Trp-Cage mini-protein with D-amino acid1

Entities:

Entity 1, Trp-Cage mini-protein with D-amino acid 20 residues - 2271.578 Da.

1   ASNLEUTYRILEGLNTRPLEULYSASPGND
2   GLYPROSERSERGLYARGPROPROPROSER

Samples:

sample_2: Trp-Cage mini-protein 2.5 mM; sodium phosphate 10 mM; D2O 100%

sample_1: Trp-Cage mini-protein 1.5 mM; sodium phosphate 10 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.05 M; pH: 7; pressure: 1 atm; temperature: 278 K

Experiments:

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

Software:

ARIA v2.2, Linge, O'Donoghue and Nilges - structure solution

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

  • Varian INOVA 600 MHz

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