BMRB Entry 16873
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16873
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Title: NMR determination of protein pKa values in the solid state PubMed: 20563223
Deposition date: 2010-04-15 Original release date: 2010-07-27
Authors: Frericks Schmidt, Heather; Shah, Gautam; Sperling, Lindsay; Rienstra, Chad
Citation: Schmidt, Heather L Frericks; Shah, Gautam; Sperling, Lindsay; Rienstra, Chad. "NMR Determination of Protein pK(a) Values in the Solid State." J. Phys. Chem. Lett. 1, 1623-1628 (2010).
Assembly members:
GB1, polymer, 56 residues, Formula weight is not available
Natural source: Common Name: Staphylococcus aureus 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
| Data type | Count |
| 13C chemical shifts | 983 |
| 15N chemical shifts | 240 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | GB1 | 1 |
Entities:
Entity 1, GB1 56 residues - Formula weight is not available
| 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-13C; U-15N], 10 mg; Methyl Pentane diol 60%; Isopropanol 30%; Phosphoric acid 10%
sample_conditions_1: pH: 3.63; pressure: 1 atm; temperature: 273 K
sample_conditions_2: pH: 3.95; pressure: 1 atm; temperature: 273 K
sample_conditions_3: pH: 4.55; pressure: 1 atm; temperature: 273 K
sample_conditions_4: pH: 5.22; pressure: 1 atm; temperature: 273 K
sample_conditions_5: pH: 5.64; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 13C-13C | sample_1 | isotropic | sample_conditions_1 |
| 2D 13C-13C SPC5 | sample_1 | isotropic | sample_conditions_1 |
| 2D 15N-(13CO)-13CX | sample_1 | isotropic | sample_conditions_1 |
| 2D 15N-(13CA)-13CX | sample_1 | isotropic | sample_conditions_1 |
| 3D 15N-13CO-13CX | sample_1 | isotropic | sample_conditions_1 |
| 3D 15N-13CA-13CX | sample_1 | isotropic | sample_conditions_1 |
| 2D 13C-13C | sample_1 | isotropic | sample_conditions_2 |
| 2D 13C-13C SPC5 | sample_1 | isotropic | sample_conditions_2 |
| 2D 15N-(13CO)-13CX | sample_1 | isotropic | sample_conditions_2 |
| 2D 15N-(13CA)-13CX | sample_1 | isotropic | sample_conditions_2 |
| 2D 13C-13C | sample_1 | isotropic | sample_conditions_3 |
| 2D 13C-13C SPC5 | sample_1 | isotropic | sample_conditions_3 |
| 2D 15N-(13CO)-13CX | sample_1 | isotropic | sample_conditions_3 |
| 2D 15N-(13CA)-13CX | sample_1 | isotropic | sample_conditions_3 |
| 2D 13C-13C | sample_1 | isotropic | sample_conditions_4 |
| 2D 13C-13C SPC5 | sample_1 | isotropic | sample_conditions_4 |
| 2D 15N-(13CO)-13CX | sample_1 | isotropic | sample_conditions_4 |
| 2D 15N-(13CA)-13CX | sample_1 | isotropic | sample_conditions_4 |
| 2D 13C-13C | sample_1 | isotropic | sample_conditions_5 |
| 2D 13C-13C SPC5 | sample_1 | isotropic | sample_conditions_5 |
| 2D 15N-(13CO)-13CX | sample_1 | isotropic | sample_conditions_5 |
| 2D 15N-(13CA)-13CX | sample_1 | isotropic | sample_conditions_5 |
| 2D 13C-(15N-13CO)-13CX | sample_1 | isotropic | sample_conditions_5 |
| 3D 15N-13CA-13CX | sample_1 | isotropic | sample_conditions_5 |
| 3D 13CA-15N-(13CO)-13CX | sample_1 | isotropic | sample_conditions_5 |
| 3D 15N-13CO-13CX | sample_1 | isotropic | sample_conditions_5 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY, Goddard - peak picking
Spinsight, Varian - data analysis
NMR spectrometers:
- Varian Infinity Plus 500 MHz