BMRB Entry 15156
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR15156
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Title: Solid-State Protein Structure Determination with Proton-Detected Triple Resonance 3D Magic-Angle Spinning NMR Spectroscopy: Beta-1 Immunoglobulin Binding Domain of Protein G (GB1)
Deposition date: 2007-03-01 Original release date: 2007-03-29
Authors: Zhou, Donghua; Shea, John; Nieuwkoop, Andrew; Franks, W. Trent; Wylie, Benjamin; Mullen, Charles; Sandoz, Dennis; Rienstra, Chad
Citation: Zhou, Donghua; Shea, John; Nieuwkoop, Andrew; Franks, W. Trent; Wylie, Benjamin; Mullen, Charles; Sandoz, Dennis; Rienstra, Chad. "Solid-State Protein Structure Determination with Proton-Detected Triple Resonance 3D Magic-Angle Spinning NMR Spectroscopy" Angew. Chem. Int. Ed. ., .-..
Assembly members:
GB1, polymer, 56 residues, 6228.870 Da.
Natural source: Common Name: Micrococcus pyogenes Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
GB1: MQYKLILNGKTLKGETTTEA
VDAATAEKVFKQYANDNGVD
GEWTYDDATKTFTVTE
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 333 |
| 15N chemical shifts | 128 |
| 1H chemical shifts | 66 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | monomer | 1 |
Entities:
Entity 1, monomer 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-100% 13C; U-100% 15N], 10 mg; Methyl Pentane diol 0.5 v/v; Isopropanol 0.25 v/v
sample_2: GB1, [U-13C; U-15N; U-2H], 5 ± 1 mg; isopropyl alcohol 50%; (4R)-2-Methylpentane-2,4-diol 25%; sodium phosphate 50 mM
sample_conditions_1: pressure: 1 atm; temperature: 278 K; temperature controller setting: 273 K
sample_conditions_2: pH: 5.5; pressure: 1 atm; temperature: 281 K; temperature controller setting: 263 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D CC DARR mixing | sample_1 | solid | sample_conditions_1 |
| 2D N(CA)CX | sample_1 | solid | sample_conditions_1 |
| 2D N(CO)CX | sample_1 | solid | sample_conditions_1 |
| 3D NCACX | sample_1 | solid | sample_conditions_1 |
| 3D NCOCX | sample_1 | solid | sample_conditions_1 |
| 3D CAN(COCX) | sample_1 | solid | sample_conditions_1 |
| 2D CC SPC5 DQ mixing | sample_1 | solid | sample_conditions_1 |
| 2D NH | sample_2 | solid | sample_conditions_2 |
| 3D CON(H)H | sample_2 | solid | sample_conditions_2 |
| 3D HN(H)H | sample_2 | solid | sample_conditions_2 |
| 2D N(H)H | sample_2 | solid | sample_conditions_2 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY, Goddard - peak picking
Spinsight, Spinsight(Varian) - collection, data analysis
X-PLOR NIH v2.16.0, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement, structure solution
NMR spectrometers:
- Varian Infinity Plus 500 MHz
- Varian INOVA 750 MHz