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
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Title: 1H Chemical Shift Assignments and structure of Trp-Cage mini-protein with D-amino acid PubMed: 21978298
Deposition date: 2011-05-27 Original release date: 2011-06-24
Authors: Granillo, Agustina; Annavarapu, Srinivas; Zhang, Lei; Koder, Ronald; Nanda, Vikas
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).
Assembly members:
Trp-Cage_mini-protein, polymer, 20 residues, 2271.578 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):
Trp-Cage_mini-protein: NLYIQWLKDXGPSSGRPPPS
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 1 |
| 1H chemical shifts | 141 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Trp-Cage mini-protein with D-amino acid | 1 |
Entities:
Entity 1, Trp-Cage mini-protein with D-amino acid 20 residues - 2271.578 Da.
| 1 | ASN | LEU | TYR | ILE | GLN | TRP | LEU | LYS | ASP | GND | |
| 2 | GLY | PRO | SER | SER | GLY | ARG | PRO | PRO | PRO | SER |
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:
| 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_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
ARIA v2.2, Linge, O, . - structure solution
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
NMR spectrometers:
- Varian INOVA 600 MHz
Related Database Links:
| PDB |