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BMRB: 16375

2KKY

Solution Structure of C-terminal domain of oxidized NleG2-3 (residue 90-191) from Pathogenic E. coli O157:H7. Northeast Structural Genomics Consortium and Midwest Center for Structural Genomics target ET109A

Authors

Wu, B., Yee, A., Fares, C., Lemak, A., Semest, A., Claude, M., Singer, A., Edwards, A., Savchenko, A., Arrowsmith, C.H.

Assembly

NleG2-3

Entity

1. NleG2-3 (polymer, Thiol state: free and disulfide bound), 102 monomers, 11278.75 Da Detail

SQESIQNKIS QCKFSVCPER LQCPLEAIQC PITLEQPEKG IFVKNSDGSD VCTLFDAAAF SRLVGEGLPH PLTREPITAS IIVKHEECIY DDTRGNFIIK GN

Formula weight

11278.75 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS52:SG	1:CYS88:SG

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, RDCs, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.4 %, Completeness (bb): 97.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.4 % (1147 of 1178)	98.4 % (606 of 616)	95.6 % (437 of 457)	99.0 % (104 of 105)
Backbone	97.8 % (585 of 598)	98.5 % (200 of 203)	97.0 % (291 of 300)	98.9 % (94 of 95)
Sidechain	96.4 % (652 of 676)	97.3 % (402 of 413)	94.9 % (240 of 253)	100.0 % (10 of 10)
Aromatic	80.3 % (53 of 66)	90.9 % (30 of 33)	69.7 % (23 of 33)
Methyl	99.1 % (111 of 112)	100.0 % (56 of 56)	98.2 % (55 of 56)

1. NleG2-3

SQESIQNKIS QCKFSVCPER LQCPLEAIQC PITLEQPEKG IFVKNSDGSD VCTLFDAAAF SRLVGEGLPH PLTREPITAS IIVKHEECIY DDTRGNFIIK GN

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	NleG	[U-100% 13C; U-100% 15N]	0.5 mM
2	TRIS	[U-100% 2H]	10 mM
3	sodium chloride	natural abundance	300 mM
4	DTT	natural abundance	10 mM
5	benzamidine	natural abundance	1 mM
6	sodium azide	natural abundance	0.01 %
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
9	NleG	[U-7% 13C; U-100% 15N]	0.5 mM
10	TRIS	[U-100% 2H]	10 mM
11	sodium chloride	natural abundance	300 mM
12	DTT	natural abundance	10 mM
13	benzamidine	natural abundance	1 mM
14	sodium azide	natural abundance	0.01 %
15	H20	natural abundance	90 %
16	D20	natural abundance	10 %

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: -0.38 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: -0.38 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: 0.03 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: 0.01 ppm, Outliers: 4 Detail

Protein Blocks Logo

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

RDC

166 RDC values in 1 lists
Field strength (¹H) 600.333 MHz, Pressure 1 atm, Temperature 298 K, pH 7.0 Detail

Release date

2009-09-14

Citation

Pathogenic E. coli O157:H7 NleG family of Type 3 secretion effectors features a common C-terminal U-box domain and E3 ubiquitin ligase activity
Wu, B., Yee, A., Fares, C., Lemak, A., Semest, A., Claude, M., Coomes, B., Edwards, A., Singer, A., Arrowsmith, C.H., Savchenko, A.
Not known

Related entities 1. NleG2-3, : 1 : 1 : 1 entities Detail

Experiments performed 11 experiments Detail

1 3D HNCO