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BMRB: 15762

2K3I

NMR Structure of Protein yiiS from Shigella flexneri: Northeast Structural Genomics Consortium Target SfR90

Authors

Mills, J.L., Singarapu, K., Eletski, A., Sukumaran, D.K., Wang, D., Jiang, M., Ciccosanti, C., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G., Szyperski, T.

Assembly

SfR90

Entity

1. SfR90 (polymer, Thiol state: unknown), 109 monomers, 12013.46 Da Detail

MAMKDVVDKC STKGCAIDIG TVIDNDNCTS KFSRFFATRE EAESFMTKLK ELAAAASSAD EGASVAYKIK DLEGQVELDA AFTFSCQAEM IIFELSLRSL ALEHHHHHH

Formula weight

12013.46 Da

Source organism

Shigella flexneri

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.3 %, Completeness: 90.5 %, Completeness (bb): 94.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.5 % (1101 of 1217)	91.3 % (568 of 622)	88.4 % (426 of 482)	94.7 % (107 of 113)
Backbone	94.6 % (619 of 654)	94.6 % (210 of 222)	94.7 % (306 of 323)	94.5 % (103 of 109)
Sidechain	87.1 % (582 of 668)	89.5 % (358 of 400)	83.3 % (220 of 264)	100.0 % (4 of 4)
Aromatic	56.9 % (58 of 102)	72.5 % (37 of 51)	41.2 % (21 of 51)
Methyl	100.0 % (118 of 118)	100.0 % (59 of 59)	100.0 % (59 of 59)

1. SfR90

MAMKDVVDKC STKGCAIDIG TVIDNDNCTS KFSRFFATRE EAESFMTKLK ELAAAASSAD EGASVAYKIK DLEGQVELDA AFTFSCQAEM IIFELSLRSL ALEHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	SfR90	[U-100% 13C; U-100% 15N]	1.1 mM
2	DSS	natural abundance	50 uM
3	NaN3	natural abundance	0.02 %
4	DTT	natural abundance	100 mM
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 mM
7	MES	natural abundance	20 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
8	SfR90	[U-5% 13C; U-100% 15N]	1.02 mM
9	DSS	natural abundance	50 uM
10	NaN3	natural abundance	0.02 %
11	DTT	natural abundance	100 mM
12	CaCl2	natural abundance	5 mM
13	NaCl	natural abundance	100 mM
14	MES	natural abundance	20 mM

LACS Plot; CA

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

Referencing offset: -0.09 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.09 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.12 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K3I, Strand ID: A Detail

Release date

2008-05-08

Citation

NMR STRUCTURE OF PROTEIN YIIS FROM SHIGELLA FLEXNERI: NORTHEAST STRUCTURAL GENOMICS TARGET SFR90
Mills, J.L., Singarapu, K., Eletski, A., Sukumaran, D.K., Wang, D., Jiang, M., Ciccosanti, C., Xiao, R., Liu, J., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G., Szyperski, T.
Not known

Related entities 1. SfR90, : 1 : 2 : 2 entities Detail

Interaction partners 1. SfR90, : 6 interactors Detail

More details for 6 interactors identified by 2 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC