BMRB: 36016

Structure of roseltide rT1

Authors

Xiao, T., Tam, J.P.

Assembly

roseltide rT1

Entity

1. roseltide rT1 (polymer, Thiol state: all disulfide bound), 27 monomers, 2628.210 Da Detail

CIPRGGICLV ALSGCCNSPG CIFGICA

Formula weight

2628.21 Da

Entity Connection

disulfide 3 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS16:SG
2	disulfide	sing	1:CYS8:SG	1:CYS21:SG
3	disulfide	sing	1:CYS15:SG	1:CYS26:SG

Source organism

Hibiscus sabdariffa

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.7 %, Completeness (bb): 98.2 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	95.7 % (132 of 138)	95.7 % (132 of 138)
Backbone	98.2 % (56 of 57)	98.2 % (56 of 57)
Sidechain	93.8 % (76 of 81)	93.8 % (76 of 81)
Aromatic	40.0 % (2 of 5)	40.0 % (2 of 5)
Methyl	87.5 % (14 of 16)	87.5 % (14 of 16)

1. entity 1

CIPRGGICLV ALSGCCNSPG CIFGICA

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Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 1.5 mM roseltide rT1, 55.6 M H2O, 2.5 M [U-2H] D2O, 1.3 mM TFA, 0.3 mM sodium chloride, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	roseltide rT1	natural abundance	protein	1.5 mM
2	TFA	natural abundance		1.3 mM
3	sodium chloride	natural abundance	salt	0.3 mM
4	H2O	natural abundance	solvnet	95 %
5	D2O	[U-2H]	solvent	5 %

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Calculated from 20 models in PDB: 5GSF, Strand ID: A Detail

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Release date

2016-12-19

Citation

Identification and Characterization of Roseltide, a Knottin-type Neutrophil Elastase Inhibitor Derived from Hibiscus sabdariffa
Loo, S., Kam, A., Xiao, T., Nguyen, G.K., Liu, C.F., Tam, J.P.
Sci. Rep. (2016), 6, 39401-39401, PubMed 27991569 , DOI 10.1038/srep39401 , Abstract

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. roseltide rT1, : 1 : 10 entities Detail

Experiments performed 2 experiments Detail