BMRB Entry 18703

Name: Backbone, sidechain and ligand chemical shift assignments for 2-mercaptophenol-alpha3C
Published: 2013-02-12

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PDB ID: 2lxy
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18703
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Backbone, sidechain and ligand chemical shift assignments for 2-mercaptophenol-alpha3C

Deposition date:

2012-09-06

Original release date:

2013-02-12

Authors:

Tommos, Cecilia; Valentine, Kathleen; Martinez-Rivera, Melissa; Liang, Li; Moorman, Veronica

Citation:

Citation: Tommos, Cecilia; Valentine, Kathleen; Martinez-Rivera, Melissa; Liang, Li; Moorman, Veronica. "Reversible phenol oxidation-reduction in the structurally well-defined 2-mercaptophenol-3C protein." Biochemistry ., .-. (2013).
PubMed: 23373469

Assembly members:

Assembly members:
2-mercaptophenol-alpha3C, polymer, 67 residues, 7479.909 Da.
2-MERCAPTOPHENOL, non-polymer, 126.176 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: mPET32

Entity Sequences (FASTA):

Entity Sequences (FASTA):
2-mercaptophenol-alpha3C: GSRVKALEEKVKALEEKVKA LGGGGRIEELKKKCEELKKK IEELGGGGEVKKVEEEVKKL EEEIKKL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	293
15N chemical shifts	64
1H chemical shifts	503

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	2-mercaptophenol-alpha3C	1
2	2-MERCAPTOPHENOL	2

Entities:

Entity 1, 2-mercaptophenol-alpha3C 67 residues - 7479.909 Da.

1

GLY

SER

ARG

VAL

LYS

ALA

LEU

GLU

LYS

2

VAL

LYS

ALA

LEU

GLU

LYS

VAL

LYS

ALA

3

LEU

GLY

ARG

ILE

GLU

LEU

4

LYS

CYS

GLU

LEU

LYS

5

ILE

GLU

LEU

GLY

GLU

VAL

6

LYS

VAL

GLU

VAL

LYS

LEU

7

GLU

ILE

LYS

LEU

Entity 2, 2-MERCAPTOPHENOL - C6 H6 O S - 126.176 Da.

1

HTS

Samples:

sample_1: 2-mercaptophenol-alpha3C, [U-100% 13C; U-100% 15N], 0.8 mM; sodium acetate, [U-100% 2H], 30 mM; potassium chloride 30 mM; DSS 0.25 mM; H2O 90%; D2O 10%

sample_2: 2-mercaptophenol-alpha3C, [U-100% 13C; U-100% 15N], 0.8 mM; sodium acetate, [U-100% 2H], 30 mM; potassium chloride 30 mM; DSS 0.25 mM; D2O 99.99%

sample_3: 2-mercaptophenol-alpha3C, [U-10% 13C; U-100% 15N], 0.8 mM; sodium acetate, [U-100% 2H], 30 mM; potassium chloride 30 mM; DSS 0.25 mM; D2O 99.99%

sample_4: 2-mercaptophenol-alpha3C 0.8 mM; sodium acetate, [U-100% 2H], 30 mM; potassium chloride 30 mM; DSS 0.25 mM; D2O 99.99%

sample_conditions_1: ionic strength: 60 mM; pH: 5.5; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D H(CC)(CO)NH TOCSY	sample_1	isotropic	sample_conditions_1
3D CC(CO)NH TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_4	isotropic	sample_conditions_1
4D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_3	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

FELIX, Accelrys Software Inc. - processing

SPARKY, Goddard - chemical shift assignment, data analysis, NOE integration, peak picking

TALOS, Cornilescu, Delaglio and Bax - secondary structure analysis

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation

NMR spectrometers:

Varian INOVA 750 MHz