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BMRB: 30312

5W9F

Solution structure of the de novo mini protein gHEEE_02

Authors

Szyperski, T., Pulavarti, S.V.S.R.K., Shaw, E.A., Bahl, C.D., Garry, B.W., Baker, D.

Assembly

De novo mini protein gHEEE 02

Entity

1. De novo mini protein gHEEE 02 (polymer, Thiol state: not present), 41 monomers, 4889.589 Da Detail

SQETRKKCTE MKKKFKNCEV RCDESNHCVE VRCSDTKYTL C

Formula weight

4889.589 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 99.4 %, Completeness (bb): 98.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	99.4 % (482 of 485)	99.6 % (258 of 259)	99.5 % (181 of 182)	97.7 % (43 of 44)
Backbone	98.8 % (243 of 246)	98.8 % (81 of 82)	99.2 % (122 of 123)	97.6 % (40 of 41)
Sidechain	100.0 % (280 of 280)	100.0 % (177 of 177)	100.0 % (100 of 100)	100.0 % (3 of 3)
Aromatic	100.0 % (22 of 22)	100.0 % (11 of 11)	100.0 % (11 of 11)
Methyl	100.0 % (24 of 24)	100.0 % (12 of 12)	100.0 % (12 of 12)

1. De novo mini protein gHEEE 02

SQETRKKCTE MKKKFKNCEV RCDESNHCVE VRCSDTKYTL C

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1), Details 1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	DSS	natural abundance	5 uM
2	d20	natural abundance	10 %
3	gHEEE_02	[U-13C;15N]	1 mM
4	sodium azide	natural abundance	0.02 %

LACS Plot; CA

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

Referencing offset: 0.2 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.2 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.15 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.47 ppm, Outliers: 2 Detail

Release date

2017-07-20

Citation

Cytosolic expression, solution structures, and molecular dynamics simulation of genetically encodable disulfide-rich de novo designed peptides
Buchko, G.W., Pulavarti, S., Ovchinnikov, V., Shaw, E.A., Rettie, S.A., Myler, P.J., Karplus, M., Szyperski, T., Baker, D., Bahl, C.D.
Protein Sci. (2018), 27, 1611-1623, PubMed 30152054 , DOI 10.1002/pro.3453 , Abstract