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 15156

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)

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

Data sets:
Data typeCount
13C chemical shifts333
15N chemical shifts128
1H chemical shifts66

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1monomer1

Entities:

Entity 1, monomer 56 residues - 6228.870 Da.

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

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:

NameSampleSample stateSample conditions
2D CC DARR mixingsample_1solidsample_conditions_1
2D N(CA)CXsample_1solidsample_conditions_1
2D N(CO)CXsample_1solidsample_conditions_1
3D NCACXsample_1solidsample_conditions_1
3D NCOCXsample_1solidsample_conditions_1
3D CAN(COCX)sample_1solidsample_conditions_1
2D CC SPC5 DQ mixingsample_1solidsample_conditions_1
2D NHsample_2solidsample_conditions_2
3D CON(H)Hsample_2solidsample_conditions_2
3D HN(H)Hsample_2solidsample_conditions_2
2D N(H)Hsample_2solidsample_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

Related Database Links:

BMRB 15380 16444 16627 16755 16873 16882 16958 17810 18397 19394 26630
PDB
EMBL CAA37410
GB AAY41168