BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 34425

Title: NMR solution structure of Helicobacter pylori TonB-CTD (residues 179-285)   PubMed: 32266203

Deposition date: 2019-08-21 Original release date: 2020-03-23

Authors: Ciragan, A.; Heikkinen, H.; Iwai, H.

Citation: Ciragan, Annika; Backlund, Sofia; Mikula, Kornelia; Beyer, Hannes; Samuli Ollila, O.; Iwai, Hideo. "NMR Structure and Dynamics of TonB Investigated by Scar-Less Segmental Isotopic Labeling Using a Salt-Inducible Split Intein"  Front. Chem. 8, 136-136 (2020).

Assembly members:
entity_1, polymer, 107 residues, 11614.141 Da.

Natural source:   Common Name: Helicobacter pylori   Taxonomy ID: 210   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Helicobacter pylori

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

Entity Sequences (FASTA):
entity_1: SEGATSEAQAYNPGVSNEFL MKIQTAISSKNRYPKMAQIR GIEGEVLVSFTINADGSVTD IKVVKSNTTDILNHAALEAI KSAAHLFPKPEETVHLKIPI AYSLKED

Data sets:
Data typeCount
13C chemical shifts453
15N chemical shifts109
1H chemical shifts743

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 107 residues - 11614.141 Da.

1   SERGLUGLYALATHRSERGLUALAGLNALA
2   TYRASNPROGLYVALSERASNGLUPHELEU
3   METLYSILEGLNTHRALAILESERSERLYS
4   ASNARGTYRPROLYSMETALAGLNILEARG
5   GLYILEGLUGLYGLUVALLEUVALSERPHE
6   THRILEASNALAASPGLYSERVALTHRASP
7   ILELYSVALVALLYSSERASNTHRTHRASP
8   ILELEUASNHISALAALALEUGLUALAILE
9   LYSSERALAALAHISLEUPHEPROLYSPRO
10   GLUGLUTHRVALHISLEULYSILEPROILE
11   ALATYRSERLEULYSGLUASP

Samples:

sample_1: TonB, [U-100% 13C; U-100% 15N], 0.5 mM

sample_conditions_1: ionic strength: 20 mM; pH: 6; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D H(CC)(CO)NHsample_1isotropicsample_conditions_1
3D (H)CC(CO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1

Software:

CcpNMR v2.4.1, CCPN - chemical shift assignment

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation

TALOS vN, Cornilescu, Delaglio and Bax - chemical shift assignment

Amber v14, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

PSVS v1.5, Bhattacharya and Montelione - data analysis

NMR spectrometers:

  • Bruker AVANCE 850 MHz

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