BMRB: 18651

13C and 15N chemical shifts for Shigella Flexneri MxiH Type three secretion system needle subunit

Authors

Demers, J., Sgourakis, N.G., Gupta, R., Loquet, A., Giller, K., Riedel, D., Laube, B., Kolbe, M., Baker, D., Becker, S., Lange, A.

Assembly

MxiH needle

Entity

1. MxiH needle (polymer, Thiol state: all free), 85 monomers, 9389.262 Da Detail

GHMSVTVPDK DWTLSSLSET FDDGTQTLQG QLTSALNALA ENPSNPQLLA EYQSKLSEYT LYRNAQSNTV KVIKDVDAAI IQNFR

Formula weight

9389.262 Da

Source organism

Shigella flexneri 6

Exptl. method

NMR

Refine. method

Rosetta fold-and-dock, Rosetta symmetric relax

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.8 %, Completeness: 94.5 %, Completeness (bb): 96.4 % Detail

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Polymer type: polypeptide(L)

	Total	13C	15N
All	94.5 % (443 of 469)	94.4 % (352 of 373)	94.8 % (91 of 96)
Backbone	96.4 % (322 of 334)	96.4 % (243 of 252)	96.3 % (79 of 82)
Sidechain	92.6 % (201 of 217)	93.1 % (189 of 203)	85.7 % (12 of 14)
Aromatic	63.3 % (19 of 30)	62.1 % (18 of 29)	100.0 % (1 of 1)
Methyl	100.0 % (51 of 51)	100.0 % (51 of 51)

1. MxiH

GHMSVTVPDK DWTLSSLSET FDDGTQTLQG QLTSALNALA ENPSNPQLLA EYQSKLSEYT LYRNAQSNTV KVIKDVDAAI IQNFR

Show sample condition

Sample

Solvent system wet, Pressure 1 atm, Temperature 278 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	MxiH	[U-100% 13C; U-100% 15N]		20 mg

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LACS Plot; CA

Referencing offset: -0.1 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
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.1 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
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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LACS Plot; CO

Referencing offset: -0.63 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
15N	DSS	methyl protons	0.0 ppm	internal	indirect	0.1013291

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Protein Blocks Logo

Calculated from 10 models in PDB: 2MME, Strand ID: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X, Y, Z Detail

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Release date

2013-02-13

Citation

The common structural architecture of Shigella flexneri and Salmonella typhimurium type three secretion needles
Demers, J., Sgourakis, N.G., Gupta, R., Loquet, A., Giller, K., Riedel, D., Laube, B., Kolbe, M., Baker, D., Becker, S., Lange, A.
PLoS Pathog. (2013), 9, e1003245-e1003245, PubMed 23555258 , DOI 10.1371/journal.ppat.1003245 , Abstract

Related entities 1. MxiH needle, : 1 : 50 entities Detail

Experiments performed 2 experiments Detail