BMRB Entry 30245

Name: Solution structure of the IreB homodimer
Published: 2017-06-08

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PDB ID: 5us5
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30245
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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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:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	750
15N chemical shifts	176
1H chemical shifts	1180

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1, chain 1	1
2	entity_1, chain 2	1

Entities:

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

1

MET

GLY

PHE

THR

ASP

GLU

THR

VAL

ARG

PHE

2

ASP

PHE

ASP

ASN

ARG

LYS

ALA

ILE

3

SER

GLU

THR

LEU

GLU

THR

VAL

TYR

ARG

ALA

4

LEU

GLU

LYS

GLY

TYR

ASN

PRO

ILE

ASN

5

GLN

ILE

VAL

GLY

TYR

LEU

SER

GLY

ASP

6

PRO

ALA

TYR

ILE

PRO

ARG

TYR

GLN

ASP

ALA

7

ARG

ASN

LEU

ILE

ARG

HIS

GLU

ARG

ASP

8

GLU

ILE

MET

GLU

LEU

THR

LYS

TYR

9

LEU

ALA

ASN

HIS

GLY

ILE

ASP

ILE

LYS

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:

Name	Sample	Sample state	Sample conditions
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D F1-13C-filtered, F3-13C-edited NOESY aromatic	sample_2	isotropic	sample_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