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BMRB Entry 18703

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18703
MolProbity Validation Chart

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Title: Backbone, sidechain and ligand chemical shift assignments for 2-mercaptophenol-alpha3C   PubMed: 23373469

Deposition date: 2012-09-06 Original release date: 2013-02-12

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

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).

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

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

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

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

Data sets:
Data typeCount
13C chemical shifts293
15N chemical shifts64
1H chemical shifts503

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
12-mercaptophenol-alpha3C1
22-MERCAPTOPHENOL2

Entities:

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

1   GLYSERARGVALLYSALALEUGLUGLULYS
2   VALLYSALALEUGLUGLULYSVALLYSALA
3   LEUGLYGLYGLYGLYARGILEGLUGLULEU
4   LYSLYSLYSCYSGLUGLULEULYSLYSLYS
5   ILEGLUGLULEUGLYGLYGLYGLYGLUVAL
6   LYSLYSVALGLUGLUGLUVALLYSLYSLEU
7   GLUGLUGLUILELYSLYSLEU

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D H(CC)(CO)NH TOCSYsample_1isotropicsample_conditions_1
3D CC(CO)NH TOCSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_4isotropicsample_conditions_1
4D 1H-13C NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_3isotropicsample_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

Related Database Links:

BMRB 19668
PDB

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