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 30245

Title: Solution structure of the IreB homodimer   PubMed: 28551334

Deposition date: 2017-02-13 Original release date: 2017-06-08

Authors: Lytle, B.; Peterson, F.; Volkman, B.; Kristich, C.

Citation: Hall, C.; Lytle, B.; Jensen, D.; Hoff, J.; Peterson, F.; Volkman, B.; Kristich, C.. "Structure and dimerization of IreB, a negative regulator of cephalosporin resistance in Enterococcus faecalis"  J. Mol. Biol. 429, 2324-2336 (2017).

Assembly members:
entity_1, polymer, 89 residues, 10559.810 Da.

Natural source:   Common Name: Enterococcus faecalis   Taxonomy ID: 226185   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Enterococcus faecalis

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

Entity Sequences (FASTA):
entity_1: MGFTDETVRFDFDDNRKKAI SETLETVYRALEEKGYNPIN QIVGYLLSGDPAYIPRYQDA RNLIRRHERDEIMEELTKYY LANHGIDIK

Data sets:
Data typeCount
13C chemical shifts750
15N chemical shifts176
1H chemical shifts1180

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_1, chain 11
2entity_1, chain 21

Entities:

Entity 1, entity_1, chain 1 89 residues - 10559.810 Da.

1   METGLYPHETHRASPGLUTHRVALARGPHE
2   ASPPHEASPASPASNARGLYSLYSALAILE
3   SERGLUTHRLEUGLUTHRVALTYRARGALA
4   LEUGLUGLULYSGLYTYRASNPROILEASN
5   GLNILEVALGLYTYRLEULEUSERGLYASP
6   PROALATYRILEPROARGTYRGLNASPALA
7   ARGASNLEUILEARGARGHISGLUARGASP
8   GLUILEMETGLUGLULEUTHRLYSTYRTYR
9   LEUALAASNHISGLYILEASPILELYS

Samples:

sample_1: IreB, [U-98% 13C; U-98% 15N], 1.0 mM; sodium azide 0.02 mg/mL; sodium chloride 350 mM; sodium phosphate 50 mM

sample_2: IreB, [U-98% 13C; U-98% 15N], 0.5 mM; sodium azid 0.02 mg/mL; sodium chloride 350 mM; sodium phosphate 50 mM

sample_conditions_1: ionic strength: 440 mM; pH: 6.6; pressure: 1 atm; temperature: 318 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D F1-13C-filtered, F3-13C-edited NOESY aromaticsample_2isotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

GARANT, Bartels, Guntert, Billeter and Wuthrich - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TALOS, Cornilescu, Delaglio and Bax - data analysis

TOPSPIN, Bruker Biospin - collection

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

XEASY, Bartels et al. - data analysis

NMR spectrometers:

  • Bruker Avance 600 MHz

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