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1H, 13C, and 15N Chemical Shift Assignments for the IIA(Chitobiose)-HPr Complex of the N,N'-Diacetylchitobiose Branch of the Escherichia coli Phosphotransferase System

Authors

Jung, Y., Cai, M., Clore, M.G.

Assembly

IIA(CHITOBIOSE)-HPr COMPLEX OF THE N,N'-DIACETYLCHITOBOISE BRANCE OF THE E. COLI PHOSPHOTRANSFERASE SYSTEM

Entity

1. EII-A(CHITOBIOSE) (polymer, Thiol state: not present), 103 monomers, 11233.04 Da Detail

AEELEEVVMG LIINSGQARS LAYAALKQAK QGDFAAAKAM MDQSRMALNE AHLVQTKLIE GDAGEGKMKV SLVLVEAQLH LMTSMLAREL ITELIELHEK LKA

2. HPr (polymer, Thiol state: not present), 85 monomers, 9119.249 Da Detail

MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE

Total weight

20352.29 Da

Max. entity weight

11233.04 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.5 %, Completeness: 82.1 %, Completeness (bb): 88.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.1 % (1756 of 2140)	78.5 % (867 of 1104)	84.7 % (706 of 834)	90.6 % (183 of 202)
Backbone	88.9 % (999 of 1124)	89.9 % (347 of 386)	85.1 % (470 of 552)	97.8 % (182 of 186)
Sidechain	78.1 % (931 of 1192)	72.4 % (520 of 718)	89.5 % (410 of 458)	6.3 % (1 of 16)
Aromatic	50.0 % (39 of 78)	38.5 % (15 of 39)	61.5 % (24 of 39)
Methyl	77.3 % (198 of 256)	60.9 % (78 of 128)	93.8 % (120 of 128)

1. EII-A(CHITOBIOSE)

AEELEEVVMG LIINSGQARS LAYAALKQAK QGDFAAAKAM MDQSRMALNE AHLVQTKLIE GDAGEGKMKV SLVLVEAQLH LMTSMLAREL ITELIELHEK LKA

2. HPr

MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
5	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
6	sodium phosphate	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
9	HPr	[U-100% 13C; U-100% 15N]	1 mM
10	sodium phosphate	natural abundance	20 mM
11	H2O	natural abundance	90 %
12	D2O	natural abundance	10 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
13	HPr	[U-100% 13C; U-100% 15N]	1 mM
14	IIAChb*(H89E)	natural abundance	3 mM
15	sodium phosphate	natural abundance	20 mM
16	H2O	natural abundance	90 %
17	D2O	natural abundance	10 %

Sample #5

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
18	HPr	[U-100% 13C; U-100% 15N]	1 mM
19	IIAChb*(H89E)	natural abundance	3 mM
20	sodium phosphate	natural abundance	20 mM
21	D2O	natural abundance	10 %

Sample #6

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
22	HPr	[U-100% 13C; U-100% 15N]	1 mM
23	sodium phosphate	natural abundance	20 mM
24	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.7 ppm	internal	indirect	0.2514495
¹H	water	protons	4.7 ppm	internal	direct	1.0
¹⁵N	water	protons	4.7 ppm	internal	indirect	0.1013291

Referencing offset: -0.01 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.7 ppm	internal	indirect	0.2514495
¹H	water	protons	4.7 ppm	internal	direct	1.0
¹⁵N	water	protons	4.7 ppm	internal	indirect	0.1013291

Referencing offset: -0.01 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.7 ppm	internal	indirect	0.2514495
¹H	water	protons	4.7 ppm	internal	direct	1.0
¹⁵N	water	protons	4.7 ppm	internal	indirect	0.1013291

Referencing offset: -0.06 ppm, Outliers: 1 Detail

Release date

2015-07-23

Citation

Solution structure of the IIAChitobiose-HPr complex of the N,N'-diacetylchitobiose branch of the Escherichia coli phosphotransferase system
Jung, Y., Cai, M., Clore, G.
J. Biol. Chem. (2012), 287, 23819-23829, PubMed 22593574 , DOI 10.1074/jbc.M112.371492 , Abstract

Related entities 1. EII-A(CHITOBIOSE), : 1 : 1 : 5 : 14 entities Detail

Related entities 2. HPr, : 1 : 5 entities Detail

Interaction partners 1. EII-A(CHITOBIOSE), : 3 interactors Detail

More details for 3 interactors identified by 1 citations

Experiments performed 24 experiments Detail

1 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

2 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

3 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

4 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

5 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

6 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

7 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

8 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

9 isotope-filtered/isotope-separated intermolecular NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 7.4

#	Name	Isotope labeling	Concentration
1	IIAChb*(H89E)	[13CH3-ILV]/[2H/13C/15N]	3 mM
2	HPr	[1H-Leu, Met, Try]/[2H/12C/14N]	1 mM
3	sodium phosphate	natural abundance	20 mM
4	D2O	natural abundance	100 %

10 3D H(CCO)NH