BMRB Entry 52595

Name: 13C, 15N and 1H Assigned Chemical Shifts for Staphylococcus aureus Response Regulator ArlR DNA-binding domain
Published: 2024-09-07

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PDB ID: 9dlu
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52595
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

13C, 15N and 1H Assigned Chemical Shifts for Staphylococcus aureus Response Regulator ArlR DNA-binding domain

Deposition date:

2024-08-30

Original release date:

2024-09-07

Authors:

Rafid Feisal, Mohammad; Mercier, Pascal; Mak, Kevin; Liu, Philip; Wen, Yurong; Hwang, Peter

Citation:

Citation: Rafid Feisal, Mohammad; Mercier, Pascal; Mak, Kevin; Liu, Philip; Wen, Yurong; Hwang, Peter. "Structure and dynamics of Staphylococcus aureus response regulator ArlR DNA-binding domain by solution NMR" .

Assembly members:

Assembly members:
entity_1, polymer, 105 residues, 12400.10 Da.

Natural source:

Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGHHHHHHDIIDVNGITIDK NAFKVTVNGAEIELTKTEYD LLYLLAENKNHVMQREQILN HVWGYNSEVETNVVDVYIRY LRNKLKPYDRDKMIETVRGV GYVIR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	452
15N chemical shifts	94
1H chemical shifts	704

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	ArlR	1

Entities:

Entity 1, ArlR 105 residues - 12400.10 Da.

115-122 are the Histag residues MGHHHHHH; 123-219 are from the ArlR DNA-binding domain of the response regulator ArlR.

1

MET

GLY

HIS

ASP

ILE

2

ILE

ASP

VAL

ASN

GLY

ILE

THR

ILE

ASP

LYS

3

ASN

ALA

PHE

LYS

VAL

THR

VAL

ASN

GLY

ALA

4

GLU

ILE

GLU

LEU

THR

LYS

THR

GLU

TYR

ASP

5

LEU

TYR

LEU

ALA

GLU

ASN

LYS

ASN

6

HIS

VAL

MET

GLN

ARG

GLU

GLN

ILE

LEU

ASN

7

HIS

VAL

TRP

GLY

TYR

ASN

SER

GLU

VAL

GLU

8

THR

ASN

VAL

ASP

VAL

TYR

ILE

ARG

TYR

9

LEU

ARG

ASN

LYS

LEU

LYS

PRO

TYR

ASP

ARG

10

ASP

LYS

MET

ILE

GLU

THR

VAL

ARG

GLY

VAL

11

GLY

TYR

VAL

ILE

ARG

Samples:

sample_1: DNA-binding domain of the Staphylococcus aureus response regulator ArlR, [U-13C; U-15N], 0.5 mM; imidazole 10 mM; sodium chloride 300 mM; d6-DSS, [U-2H], 0.5 mM

sample_2: DNA-binding domain of the Staphylococcus aureus response regulator ArlR, [U-15N], 0.5 mM; imidazole 10 mM; sodium chloride 300 mM; d6-DSS, [U-2H], 0.5 mM

sample_3: DNA-binding domain of the Staphylococcus aureus response regulator ArlR, [U-30% 13C; U-100% 15N], 0.5 mM; imidazole 10 mM; potassium chloride 100 mM; d6-DSS, [U-2H], 0.5 mM

sample_conditions_1: pH: 6.7; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D CBCACONH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCACO	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_3	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_3	isotropic	sample_conditions_1

Software:

ARIA2 v2.3.2 - data analysis, refinement, structure solution

NMRViewJ - chemical shift assignment, data analysis, peak picking

NMRPipe - processing

VNMRj - collection

NMR spectrometers:

Varian INOVA 500 MHz
Varian INOVA 600 MHz