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 27861

Title: Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations   PubMed: 31028572

Deposition date: 2019-04-01 Original release date: 2019-05-02

Authors: Hwang, Songhwan; Oester, Carl; Chevelkov, Veniamin; Giller, Karin; Lange, Sascha; Becker, Stefan; Lange, Adam

Citation: Hwang, Songhwan; Oester, Carl; Chevelkov, Veniamin; Giller, Karin; Lange, Sascha; Becker, Stefan; Lange, Adam. "Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations"  J. Biomol. NMR 73, 281-291 (2019).

Assembly members:
FimA, polymer, 160 residues, Formula weight is not available

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
FimA: MAATTVNGGTVHFKGEVVNA ACAVDAGSVDQTVQLGQVRT ASLAQEGATSSAVGFNIQLN DCDTNVASKAAVAFLGTAID AGHTNVLALQSSAAGSATNV GVQILDRTGAALTLDGATFS SETTLNNGTNTIPFQARYFA TGAATPGAANADATFKVQYQ

Data typeCount
13C chemical shifts410
15N chemical shifts199
1H chemical shifts197

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1Type 1 Pili1

Entities:

Entity 1, Type 1 Pili 160 residues - Formula weight is not available

1   METALAALATHRTHRVALASNGLYGLYTHR
2   VALHISPHELYSGLYGLUVALVALASNALA
3   ALACYSALAVALASPALAGLYSERVALASP
4   GLNTHRVALGLNLEUGLYGLNVALARGTHR
5   ALASERLEUALAGLNGLUGLYALATHRSER
6   SERALAVALGLYPHEASNILEGLNLEUASN
7   ASPCYSASPTHRASNVALALASERLYSALA
8   ALAVALALAPHELEUGLYTHRALAILEASP
9   ALAGLYHISTHRASNVALLEUALALEUGLN
10   SERSERALAALAGLYSERALATHRASNVAL
11   GLYVALGLNILELEUASPARGTHRGLYALA
12   ALALEUTHRLEUASPGLYALATHRPHESER
13   SERGLUTHRTHRLEUASNASNGLYTHRASN
14   THRILEPROPHEGLNALAARGTYRPHEALA
15   THRGLYALAALATHRPROGLYALAALAASN
16   ALAASPALATHRPHELYSVALGLNTYRGLN

Samples:

sample_1: FimA, [U-13C; U-15N; U-2H], 87.5%; H2O 12.5%; sodium phosphate 10 mM; sodium azide 0.02 w/v

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 295.15 K

Experiments:

NameSampleSample stateSample conditions
2D (H)NHsample_1anisotropicsample_conditions_1
3D (H)CANHsample_1anisotropicsample_conditions_1
3D (H)CONHsample_1anisotropicsample_conditions_1
3D (H)COCA(N)Hsample_1anisotropicsample_conditions_1
3D (H)CA(CO)NHsample_1anisotropicsample_conditions_1
3D (H)CO(CA)NHsample_1anisotropicsample_conditions_1

Software:

CcpNmr_Analysis, CCPN - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 900 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts