BMRB: 18359

The chemical shifts and T1, T2, and 1H-15N NOE data for apo-IscU(D39V)

Authors

Kim, J., Tonelli, M., Markley, J.L.

Assembly

IscU(D39V)

Entity

1. IscU(D39V) (polymer, Thiol state: all free), 128 monomers, 13832.48 Da Detail

MAYSEKVIDH YENPRNVGSF DNNDENVGSG MVGAPACGVV MKLQIKVNDE GIIEDARFKT YGCGSAIASS SLVTEWVKGK SLDEAQAIKN TDIAEELELP PVKIHCSILA EDAIKAAIAD YKSKREAK

Formula weight

13832.48 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete

Sequence coverage: 84.4 %, Completeness: 39.2 %, Completeness (bb): 69.5 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	39.2 % (560 of 1427)	19.5 % (144 of 739)	56.5 % (313 of 554)	76.9 % (103 of 134)
Backbone	69.5 % (528 of 760)	44.8 % (117 of 261)	82.4 % (309 of 375)	82.3 % (102 of 124)
Sidechain	16.8 % (132 of 786)	5.6 % (27 of 478)	34.9 % (104 of 298)	10.0 % (1 of 10)
Aromatic	2.8 % (2 of 72)	2.8 % (1 of 36)	0.0 % (0 of 35)	100.0 % (1 of 1)
Methyl	13.9 % (20 of 144)	6.9 % (5 of 72)	20.8 % (15 of 72)

1. IscU(D39V)

MAYSEKVIDH YENPRNVGSF DNNDENVGSG MVGAPACGVV MKLQIKVNDE GIIEDARFKT YGCGSAIASS SLVTEWVKGK SLDEAQAIKN TDIAEELELP PVKIHCSILA EDAIKAAIAD YKSKREAK

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 8

#	Name	Isotope labeling	Type	Concentration
1	IscU(D39V)	[U-13C; U-15N]		1.5 ~ 2.0 mM
2	TRIS	natural abundance		20 mM
3	DTT	natural abundance		5 mM
4	EDTA	natural abundance		0.5 mM
5	sodium chloride	natural abundance		150 mM
6	DSS	natural abundance		0.7 mM
7	D2O	[U-99% 2H]		7 %
8	sodium azide	natural abundance		0.02 %
9	H2O	[U-99% 2H]		93 %

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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	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	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	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.12 ppm, Outliers: 2 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	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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Heteronucl. T₁

95 T₁ values in 1 lists
Coherence Sz, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 8 Detail

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Pressure 1 atm, Temperature 298 K, pH 8

Experiment name 2D 1H-15N HSQC

Heteronucl. T₂

95 T₂ values in 1 lists
Coherence S(+,-), Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 8 Detail

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Pressure 1 atm, Temperature 298 K, pH 8

Experiment name 2D 1H-15N HSQC

Heteronucl. NOE

92 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 8 Detail

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Pressure 1 atm, Temperature 298 K, pH 8

Experiment name 2D 1H-15N HSQC

Heteronucl. T₁/T₂

95 T₁/T₂ values in 1 lists
Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 8 Detail

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Pressure 1 atm, Temperature 298 K, pH 8

Release date

2012-09-13

Citation

Three-dimensional structure and determinants of stability of the iron-sulfur cluster scaffold protein IscU from Escherichia coli
Kim, J., Tonelli, M., Kim, T., Markley, J.L.
Biochemistry (2012), 51, 5557-5563, PubMed 22734684 , DOI 10.1021/bi300579p , Abstract

Related entities 1. IscU(D39V), : 1 : 4 : 94 entities Detail

Interaction partners 1. IscU(D39V), : 2 interactors Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail