BMRB: 15028

1H, 13C, and 15N Chemical Shift Assignments of Trx-ArsC complex

Authors

Jin, C., Hu, Y., Li, Y., Zhang, X.

Assembly

Trx-ArsC complex

Entity

1. thioredoxin (polymer, Thiol state: all disulfide bound), 104 monomers, 11376.97 Da Detail

MAIVKATDQS FSAETSEGVV LADFWAPWCG PSKMIAPVLE ELDQEMGDKL KIVKIDVDEN QETAGKYGVM SIPTLLVLKD GEVVETSVGF KPKEALQELV NKHL

2. arsenate reductase (polymer, Thiol state: all disulfide bound), 139 monomers, 15531.13 Da Detail

MENKIIYFLS TGNSARSQMA EGWAKQYLGD EWKVYSAGIE AHGLNPNAVK AMKEVGIDIS NQTSDIIDSD ILNNADLVVT LSGDAADKCP MTPPHVKREH WGFDDPARAQ GTEEEKWAFF QRVRDEIGNR LKEFAETGK

Total weight

26908.1 Da

Max. entity weight

15531.13 Da

Entity Connection

disulfide 1 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS29:SG	2:CYS89:SG

Source organism

Bacillus subtilis

Exptl. method

solution NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 52.3 %, Completeness: 42.7 %, Completeness (bb): 43.4 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	42.7 % (1193 of 2795)	44.8 % (650 of 1450)	38.4 % (417 of 1087)	48.8 % (126 of 258)
Backbone	43.4 % (624 of 1438)	49.2 % (243 of 494)	37.1 % (264 of 711)	50.2 % (117 of 233)
Sidechain	43.0 % (680 of 1582)	42.6 % (407 of 956)	43.9 % (264 of 601)	36.0 % (9 of 25)
Aromatic	8.0 % (16 of 200)	11.0 % (11 of 100)	3.2 % (3 of 94)	33.3 % (2 of 6)
Methyl	57.5 % (153 of 266)	57.9 % (77 of 133)	57.1 % (76 of 133)

1. thioredoxin

MAIVKATDQS FSAETSEGVV LADFWAPWCG PSKMIAPVLE ELDQEMGDKL KIVKIDVDEN QETAGKYGVM SIPTLLVLKD GEVVETSVGF KPKEALQELV NKHL

2. arsenate reductase

MENKIIYFLS TGNSARSQMA EGWAKQYLGD EWKVYSAGIE AHGLNPNAVK AMKEVGIDIS NQTSDIIDSD ILNNADLVVT LSGDAADKCP MTPPHVKREH WGFDDPARAQ GTEEEKWAFF QRVRDEIGNR LKEFAETGK

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Sample

Pressure 1 atm, Temperature 303 K, pH 6.85, Details 13C,15N-Trx forms complex with unlabeled ArsC

#	Name	Isotope labeling	Type	Concentration
1	Trx-ArsC complex	[U-13C; U-15N]		1.0 ~ 2.0 mM
2	Trx-ArsC complex			1.0 ~ 2.0 mM
3	Tris-HCl			20 mM
4	Na2SO4			20 mM
5	KCL			40 mM

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Chem. Shift Complete2

Sequence coverage: 67.9 %, Completeness: 49.8 %, Completeness (bb): 50.7 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	49.8 % (2782 of 5590)	52.7 % (1528 of 2900)	44.0 % (956 of 2174)	57.8 % (298 of 516)
Backbone	50.7 % (1459 of 2876)	57.9 % (572 of 988)	43.3 % (616 of 1422)	58.2 % (271 of 466)
Sidechain	50.1 % (1584 of 3164)	50.0 % (956 of 1912)	50.0 % (601 of 1202)	54.0 % (27 of 50)
Aromatic	20.7 % (83 of 400)	25.5 % (51 of 200)	13.3 % (25 of 188)	58.3 % (7 of 12)
Methyl	57.7 % (307 of 532)	57.9 % (154 of 266)	57.5 % (153 of 266)

1. thioredoxin

MAIVKATDQS FSAETSEGVV LADFWAPWCG PSKMIAPVLE ELDQEMGDKL KIVKIDVDEN QETAGKYGVM SIPTLLVLKD GEVVETSVGF KPKEALQELV NKHL

2. arsenate reductase

MENKIIYFLS TGNSARSQMA EGWAKQYLGD EWKVYSAGIE AHGLNPNAVK AMKEVGIDIS NQTSDIIDSD ILNNADLVVT LSGDAADKCP MTPPHVKREH WGFDDPARAQ GTEEEKWAFF QRVRDEIGNR LKEFAETGK

Show sample condition

Sample

Pressure 1 atm, Temperature 303 K, pH 6.85, Details unlabeled Trx forms complex with 13C,15N-ArsC

#	Name	Isotope labeling	Type	Concentration
6	Trx-ArsC complex			0.0 ~ 0.0 (±1.0) mM
7	Trx-ArsC complex	[U-13C; U-15N]		0.0 ~ 0.0 (±1.0) mM
8	Tris-HCl			20 mM
9	Na2SO4			20 mM
10	KCL			40 mM

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LACS Plot; CA

Referencing offset: -0.35 ppm, Outliers: 5 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
31P	DSS	methyl protons	0.0 ppm	null	indirect	0.4048086

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LACS Plot; CB

Referencing offset: -0.35 ppm, Outliers: 5 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
31P	DSS	methyl protons	0.0 ppm	null	indirect	0.4048086

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LACS Plot; HA

Referencing offset: -0.02 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	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
31P	DSS	methyl protons	0.0 ppm	null	indirect	0.4048086

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Protein Blocks Logo

Calculated from 21 models in PDB: 2IPA, Strand ID: A, B Detail

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Release date

2008-06-22

Citation

Conformational fluctuations coupled to the thiol-disulfide transfer between thioredoxin and arsenate reductase in Bacillus subtilis
Li, Y., Hu, Y., Zhang, X., Xu, H., Lescop, E., Xia, B., Jin, C.
J. Biol. Chem. (2007), 282, 11078-11083, PubMed 17303556 , DOI 10.1074/jbc.M700970200 , Abstract

Related entities 1. thioredoxin, : 80 entities Detail

Related entities 2. arsenate reductase, : 1 : 41 entities Detail

Experiments performed 6 experiments Detail