BMRB: 19668

NMR structure and chemical shift assignments for a3Y

Authors

Glover, S.D., Jorge, C., Liang, L., Valentine, K.G., Hammarstrom, L., Tommos, C.

Assembly

a3Y monomer

Entity

1. a3Y monomer (polymer, Thiol state: not present), 67 monomers, 7520.710 Da Detail

GSRVKALEEK VKALEEKVKA LGGGGRIEEL KKKYEELKKK IEELGGGGEV KKVEEEVKKL EEEIKKL

Formula weight

7520.71 Da

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.5 %, Completeness (bb): 96.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	95.5 % (788 of 825)	93.9 % (418 of 445)	97.1 % (304 of 313)	98.5 % (66 of 67)
Backbone	96.3 % (387 of 402)	95.1 % (136 of 143)	96.4 % (185 of 192)	98.5 % (66 of 67)
Sidechain	95.0 % (457 of 481)	93.4 % (282 of 302)	97.8 % (175 of 179)
Aromatic	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)
Methyl	100.0 % (74 of 74)	100.0 % (37 of 37)	100.0 % (37 of 37)

1. a3Y

GSRVKALEEK VKALEEKVKA LGGGGRIEEL KKKYEELKKK IEELGGGGEV KKVEEEVKKL EEEIKKL

Show sample condition

Sample #1

Solvent system 92% H2O/8% D2O, Pressure 1 atm, Temperature 303 K, pH 5.6

#	Name	Isotope labeling	Type	Concentration
1	a3Y	[U-100% 13C; U-100% 15N]		0.95 mM
2	sodium acetate	[U-100% 2H]		30 mM
3	sodium chloride	natural abundance		30 mM
4	DSS	natural abundance		0.25 mM
5	sodium azide	natural abundance		0.02 % w/v
6	H2O	natural abundance		92 %
7	D2O	natural abundance		8 %

Sample #2

Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.6

#	Name	Isotope labeling	Type	Concentration
8	a3Y	[U-100% 13C; U-100% 15N]		0.95 mM
9	sodium acetate	[U-100% 2H]		30 mM
10	sodium chloride	natural abundance		30 mM
11	DSS	natural abundance		0.25 mM
12	sodium azide	natural abundance		0.02 % w/v
13	D2O	natural abundance		99.99 %

Sample #3

Solvent system 99.99% D2O, Pressure 1 atm, Temperature 303 K, pH 5.6

#	Name	Isotope labeling	Type	Concentration
14	a3Y	[U-10% 13C; U-100% 15N]		0.95 mM
15	sodium acetate	[U-100% 2H]		30 mM
16	sodium chloride	natural abundance		30 mM
17	DSS	natural abundance		0.25 mM
18	sodium azide	natural abundance		0.02 % w/v
19	sodium azide	natural abundance		99.99 %

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Calculated from 32 models in PDB: 2MI7, Strand ID: A Detail

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Release date

2014-08-13

Citation 1

Backbone and sidechain chemical shift assignments for alpha3Y
Glover, S.D., Jorge, C., Liang, L., Valentine, K.G., Hammarstrom, L., Tommos, C.
J. Am. Chem. Soc.

Show more 6 citaions

Citation 2

De novo proteins as models of radical enzymes
Tommos, C., Skalicky, J.J., Pilloud, D.L., Wand, A., Dutton, P.
Biochemistry (1999), 38, 9495-9507, PubMed 10413527 , DOI 10.1021/bi990609g , Abstract

Citation 3

Structure of a de novo designed protein model of radical enzymes
Dai, Q., Tommos, C., Fuentes, E.J., Blomberg, M.R.A., Dutton, P., Wand, A.
J. Am. Chem. Soc. (2002), 124, 10952-10953, PubMed 12224922 , Abstract

Citation 4

Electrochemical and structural properties of a protein system designed to generate tyrosine Pourbaix diagrams
Martinez-Rivera, M.C., Berry, B.W., Valentine, K.G., Westerlund, K., Hay, S., Tommos, C.
J. Am. Chem. Soc. (2011), 133, 17786-17795, PubMed 22011192 , DOI 10.1021/ja206876h , Abstract

Citation 5

Reversible voltammograms and a Pourbaix diagram for a protein tyrosine radical
Berry, B.W., Martinez-Rivera, M.C., Tommos, C.
Proc. Natl. Acad. Sci. U. S. A. (2012), 109, 9739-9743, PubMed 22675121 , DOI 10.1073/pnas.1112057109 , Abstract

Citation 6

Reversible phenol oxidation and reduction in the structurally well-defined 2-Mercaptophenol-α₃C protein
Tommos, C., Valentine, K.G., Martinez-Rivera, M.C., Liang, L., Moorman, V.R.
Biochemistry (2013), 52, 1409-1418, PubMed 23373469 , DOI 10.1021/bi301613p , Abstract

Citation 7

Formal reduction potential of 3,5-difluorotyrosine in a structured protein: insight into multistep radical transfer
Ravichandran, K.R., Liang, L., Stubbe, J., Tommos, C.
Biochemistry (2013), 52, 8907-8915, PubMed 24228716 , DOI 10.1021/bi401494f , Abstract

Hide non-primary 6 citaions

Related entities 1. a3Y monomer, : 1 : 1 : 2 : 33 entities Detail

Experiments performed 17 experiments Detail