BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 16873

Title: NMR determination of protein pKa values in the solid state   PubMed: 20563223

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 typeCount
13C chemical shifts983
15N chemical shifts240

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1GB11

Entities:

Entity 1, GB1 56 residues - Formula weight is not available

1   METGLNTYRLYSLEUILELEUASNGLYLYS
2   THRLEULYSGLYGLUTHRTHRTHRGLUALA
3   VALASPALAALATHRALAGLULYSVALPHE
4   LYSGLNTYRALAASNASPASNGLYVALASP
5   GLYGLUTRPTHRTYRASPASPALATHRLYS
6   THRPHETHRVALTHRGLU

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:

NameSampleSample stateSample conditions
2D 13C-13Csample_1isotropicsample_conditions_1
2D 13C-13C SPC5sample_1isotropicsample_conditions_1
2D 15N-(13CO)-13CXsample_1isotropicsample_conditions_1
2D 15N-(13CA)-13CXsample_1isotropicsample_conditions_1
3D 15N-13CO-13CXsample_1isotropicsample_conditions_1
3D 15N-13CA-13CXsample_1isotropicsample_conditions_1
2D 13C-13Csample_1isotropicsample_conditions_2
2D 13C-13C SPC5sample_1isotropicsample_conditions_2
2D 15N-(13CO)-13CXsample_1isotropicsample_conditions_2
2D 15N-(13CA)-13CXsample_1isotropicsample_conditions_2
2D 13C-13Csample_1isotropicsample_conditions_3
2D 13C-13C SPC5sample_1isotropicsample_conditions_3
2D 15N-(13CO)-13CXsample_1isotropicsample_conditions_3
2D 15N-(13CA)-13CXsample_1isotropicsample_conditions_3
2D 13C-13Csample_1isotropicsample_conditions_4
2D 13C-13C SPC5sample_1isotropicsample_conditions_4
2D 15N-(13CO)-13CXsample_1isotropicsample_conditions_4
2D 15N-(13CA)-13CXsample_1isotropicsample_conditions_4
2D 13C-13Csample_1isotropicsample_conditions_5
2D 13C-13C SPC5sample_1isotropicsample_conditions_5
2D 15N-(13CO)-13CXsample_1isotropicsample_conditions_5
2D 15N-(13CA)-13CXsample_1isotropicsample_conditions_5
2D 13C-(15N-13CO)-13CXsample_1isotropicsample_conditions_5
3D 15N-13CA-13CXsample_1isotropicsample_conditions_5
3D 13CA-15N-(13CO)-13CXsample_1isotropicsample_conditions_5
3D 15N-13CO-13CXsample_1isotropicsample_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

Related Database Links:

BMRB 15156 15380 16444 16627 16755 16882 16958 17810 18397 19394 26630
PDB
EMBL CAA37410
GB AAY41168