BMRB Entry 17810
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17810
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Title: Atomic Resolution Protein Structures using NMR Chemical Shift Tensors PubMed: 21969532
Deposition date: 2011-07-26 Original release date: 2011-12-02
Authors: Wylie, Benjamin; Sperling, Lindsay; Nieuwkoop, Andrew; Franks, William; Oldfield, Eric; Rienstra, Chad
Citation: Wylie, Benjamin; Sperling, Lindsay; Nieuwkoop, Andrew; Franks, W.; Oldfield, Eric; Rienstra, Chad. "Ultrahigh resolution protein structures using NMR chemical shift tensors" Proc. Natl. Acad. Sci. U.S.A. 108, 16974-16979 (2011).
Assembly members:
entity, polymer, 56 residues, 6228.870 Da.
Natural source: Common Name: firmicutes Taxonomy ID: 1320 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptococcus Streptococcus sp. 'group G'
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: MQYKLILNGKTLKGETTTEA
VDAATAEKVFKQYANDNGVD
GEWTYDDATKTFTVTE
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 274 |
| 15N chemical shifts | 68 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 56 residues - 6228.870 Da.
| 1 | MET | GLN | TYR | LYS | LEU | ILE | LEU | ASN | GLY | LYS | ||||
| 2 | THR | LEU | LYS | GLY | GLU | THR | THR | THR | GLU | ALA | ||||
| 3 | VAL | ASP | ALA | ALA | THR | ALA | GLU | LYS | VAL | PHE | ||||
| 4 | LYS | GLN | TYR | ALA | ASN | ASP | ASN | GLY | VAL | ASP | ||||
| 5 | GLY | GLU | TRP | THR | TYR | ASP | ASP | ALA | THR | LYS | ||||
| 6 | THR | PHE | THR | VAL | THR | GLU |
Samples:
sample_1: GB1, [U-2-13C-glycerol; U-100% 15N], 20 mg; (4R)-2-Metylpentane-2,4-Diol 50%; Isopropyl alcohol 25%; GB1 25 mg/mL; sodium phosphate buffered H2O 50 mM
sample_conditions_1: ionic strength: 50 mM; pH: 5.5; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D-NCA-{13C CST} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-{1H-13C} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-{13C CST}:{15N-13C} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-1:1{13C CST}:{1H-13C} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-2:1{13C CST}:{1H-13C} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-3:1{13C CST}:{1H-13C} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-{15N CST} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-{1H-15N} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-1:1{15N CST}:{1H-15N} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-2:1{15N CST}:{1H-15N} | sample_1 | solid | sample_conditions_1 |
| 3D-NCA-1:2{15N CST}:{1H-15N} | sample_1 | solid | sample_conditions_1 |
Software:
X-PLOR NIH v2.18.(2-4), Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
Procheck, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho - data analysis
Spinevolution, M.Veshtort, R.G.Griffin - data analysis
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - chemical shift assignment, data analysis, peak picking, processing
Minuit, James, F; Roos, M - data analysis
NMR spectrometers:
- Varian Infinity Plus 500 MHz