BMRB: 30495

Solution NMR structure of a de novo designed double-stranded beta-helix

Authors

Marcos, E., Chidyausiku, T.M., McShan, A., Evangelidis, T., Nerli, S., Sgourakis, N., Tripsianes, K., Baker, D.

Assembly

De novo beta protein

Entity

1. De novo beta protein (polymer, Thiol state: not present), 78 monomers, 8903.808 Da Detail

TRETKVTVNP GEEYEVKVNP GTRVEIQAKG PAEFEGGGTR TRLNPGESYK FENLTSQPLR IRLRNLSDTP IEFRIREE

Formula weight

8903.808 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.7 %, Completeness: 81.4 %, Completeness (bb): 80.7 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	81.4 % (746 of 917)	87.7 % (427 of 487)	69.2 % (243 of 351)	96.2 % (76 of 79)
Backbone	80.7 % (368 of 456)	94.9 % (149 of 157)	66.1 % (150 of 227)	95.8 % (69 of 72)
Sidechain	84.0 % (447 of 532)	84.2 % (278 of 330)	83.1 % (162 of 195)	100.0 % (7 of 7)
Aromatic	0.0 % (0 of 46)	0.0 % (0 of 23)	0.0 % (0 of 23)
Methyl	100.0 % (76 of 76)	100.0 % (38 of 38)	100.0 % (38 of 38)

1. entity 1

TRETKVTVNP GEEYEVKVNP GTRVEIQAKG PAEFEGGGTR TRLNPGESYK FENLTSQPLR IRLRNLSDTP IEFRIREE

Show sample condition

Sample

Solvent system 95% H20/5% H2o, Pressure 1 bar, Temperature 310.15 K, pH 6.7, Details 0.81 mM [U-99% 13C; U-99% 15N] 3NIK, 95% H20/5% H2o

#	Name	Isotope labeling	Type	Concentration
1	3NIK	[U-99% 13C; U-99% 15N]		0.81 mM

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LACS Plot; CA

Referencing offset: 0.29 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; CB

Referencing offset: 0.29 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; HA

Referencing offset: -0.16 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	internal	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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Release date

2018-08-02

Citation

De novo design of a non-local β-sheet protein with high stability and accuracy
Marcos, E., Chidyausiku, T.M., McShan, A.C., Evangelidis, T., Nerli, S., Carter, L., Nivon, L.G., Davis, A., Oberdorfer, G., Tripsianes, K., Sgourakis, N.G., Baker, D.
Nat. Struct. Mol. Biol. (2018), 25, 1028-1034, PubMed 30374087 , DOI 10.1038/s41594-018-0141-6 , Abstract

Related entities 1. De novo beta protein, : 4 entities Detail

Experiments performed 3 experiments Detail