BMRB Entry 30319
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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/BMR30319
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Title: De Novo Design of Covalently Constrained Meso-size Protein Scaffolds with Unique Tertiary Structures PubMed: 28973862
Deposition date: 2017-08-01 Original release date: 2017-09-28
Authors: Wu, H.; Wu, Y.
Citation: Dang, Bobo; Wu, Haifan; Mulligan, Vikram Khipple; Mravic, Marco; Wu, Yibing; Lemmin, Thomas; Ford, Alexander; Silva, Daniel-Adriano; Baker, David; DeGrado, William. "De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures" Proc. Natl. Acad. Sci. U.S.A. 114, 10852-10857 (2017).
Assembly members:
entity_1, polymer, 19 residues, 2020.178 Da.
entity_B74, non-polymer, 122.164 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: SPEERAQLCTAAEKADELG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 87 |
| 1H chemical shifts | 250 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1, 1 | 1 |
| 2 | entity_1, 2 | 1 |
| 3 | entity_2 | 2 |
Entities:
Entity 1, entity_1, 1 19 residues - 2020.178 Da.
| 1 | SER | PRO | GLU | GLU | ARG | ALA | GLN | LEU | CYS | THR | ||||
| 2 | ALA | ALA | GLU | LYS | ALA | ASP | GLU | LEU | GLY |
Entity 2, entity_2 - C8 H10 O - 122.164 Da.
| 1 | B74 |
Samples:
sample_1: entity_1 0.7 ± 0.05 mM
sample_conditions_1: ionic strength: 50 mM; pH: 4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - processing
TALOS, Cornilescu, Delaglio and Bax - processing
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
XEASY, Bartels et al. - chemical shift assignment
NMR spectrometers:
- Bruker AvanceII 900 MHz