BMRB: 4801

Chemical shifts of 1H resonances of the heme protons and of the side chain protons of the two axial ligands, His69 and Met106, of the isolated c domain of Paracoccus pantotrophus in the oxidized state

Authors

Steensma, E., Gordon, E., Oster, L.M., Ferguson, S.J., Hajdu, J.

Assembly

isolated oxidized c domain of the cytochrome cd1 nitrite reductase

Entity

1. isolated oxidized c domain monomer (polymer, Thiol state: all other bound), 133 monomers, 14242.56 Da Detail

QEQVAPPKDP AAALEDHKTR TDNRYEPSLD NLAQQDVAAP GAPEGVSALS DAQYNEANKI YFERCAGCHG VLRKGATGKA LTPDLTRDLG FDYLQSFITY GSPAGMPNWG TSGELSAEQV DLMANYLLLD PAA

2. HEME C (non-polymer), 618.503 Da

Total weight

14861.0625 Da

Max. entity weight

14242.56 Da

Entity Connection

thioether 2 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	thioether	sing	1:CYS65:SG	2:HEC1:CAB
2	thioether	sing	1:CYS68:SG	2:HEC1:CAC

Source organism

Paracoccus pantotrophus

Exptl. method

NMR

Data set

assigned_chemical_shifts, heteronucl_T1_relaxation

Chem. Shift Complete1

Sequence coverage: 3.0 %, Completeness: 1.7 %, Completeness (bb): 1.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	1.7 % (13 of 751)	1.7 % (13 of 751)
Backbone	1.9 % (5 of 267)	1.9 % (5 of 267)
Sidechain	1.7 % (8 of 484)	1.7 % (8 of 484)
Aromatic	0.0 % (0 of 49)	0.0 % (0 of 49)
Methyl	0.0 % (0 of 68)	0.0 % (0 of 68)

1. isolated oxidized c domain monomer

QEQVAPPKDP AAALEDHKTR TDNRYEPSLD NLAQQDVAAP GAPEGVSALS DAQYNEANKI YFERCAGCHG VLRKGATGKA LTPDLTRDLG FDYLQSFITY GSPAGMPNWG TSGELSAEQV DLMANYLLLD PAA

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Sample

Temperature 278 (±1) K

#	Name	Isotope labeling	Type	Concentration
1	isolated oxidized c domain monomer			1.0 ~ 2.0 mM
2	sodium phosphate			50 mM
3	sodium chloride			100 mM
4	ferricyanide			0.0 ~ 0.0 mM

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Chem. Shift Complete2

Sequence coverage: 6.0 %, Completeness: 2.4 %, Completeness (bb): 2.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	2.4 % (36 of 1502)	2.4 % (36 of 1502)
Backbone	2.8 % (15 of 534)	2.8 % (15 of 534)
Sidechain	2.3 % (22 of 968)	2.3 % (22 of 968)
Aromatic	1.0 % (1 of 98)	1.0 % (1 of 98)
Methyl	1.5 % (2 of 136)	1.5 % (2 of 136)

1. isolated oxidized c domain monomer

QEQVAPPKDP AAALEDHKTR TDNRYEPSLD NLAQQDVAAP GAPEGVSALS DAQYNEANKI YFERCAGCHG VLRKGATGKA LTPDLTRDLG FDYLQSFITY GSPAGMPNWG TSGELSAEQV DLMANYLLLD PAA

Show sample condition

Sample

Temperature 278 (±1) K

#	Name	Isotope labeling	Type	Concentration
1	isolated oxidized c domain monomer			1.0 ~ 2.0 mM
2	sodium phosphate			50 mM
3	sodium chloride			100 mM
4	ferricyanide			0.0 ~ 0.0 mM

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Chem. Shift Complete3

Sequence coverage: 3.0 %, Completeness: 2.2 %, Completeness (bb): 2.4 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	2.2 % (50 of 2253)	2.2 % (50 of 2253)
Backbone	2.4 % (19 of 801)	2.4 % (19 of 801)
Sidechain	2.2 % (32 of 1452)	2.2 % (32 of 1452)
Aromatic	0.7 % (1 of 147)	0.7 % (1 of 147)
Methyl	1.0 % (2 of 204)	1.0 % (2 of 204)

1. isolated oxidized c domain monomer

QEQVAPPKDP AAALEDHKTR TDNRYEPSLD NLAQQDVAAP GAPEGVSALS DAQYNEANKI YFERCAGCHG VLRKGATGKA LTPDLTRDLG FDYLQSFITY GSPAGMPNWG TSGELSAEQV DLMANYLLLD PAA

Show sample condition

Sample

Temperature 295 (±1) K

#	Name	Isotope labeling	Type	Concentration
1	isolated oxidized c domain monomer			1.0 ~ 2.0 mM
2	sodium phosphate			50 mM
3	sodium chloride			100 mM
4	ferricyanide			0.0 ~ 0.0 mM

Hide sample codition

Chem. Shift Complete4

Sequence coverage: 2.3 %, Completeness: 2.1 %, Completeness (bb): 1.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	2.1 % (62 of 3004)	2.1 % (62 of 3004)
Backbone	1.9 % (20 of 1068)	1.9 % (20 of 1068)
Sidechain	2.2 % (43 of 1936)	2.2 % (43 of 1936)
Aromatic	1.0 % (2 of 196)	1.0 % (2 of 196)
Methyl	0.7 % (2 of 272)	0.7 % (2 of 272)

1. isolated oxidized c domain monomer

QEQVAPPKDP AAALEDHKTR TDNRYEPSLD NLAQQDVAAP GAPEGVSALS DAQYNEANKI YFERCAGCHG VLRKGATGKA LTPDLTRDLG FDYLQSFITY GSPAGMPNWG TSGELSAEQV DLMANYLLLD PAA

Show sample condition

Sample

Temperature 295 (±1) K

#	Name	Isotope labeling	Type	Concentration
1	isolated oxidized c domain monomer			1.0 ~ 2.0 mM
2	sodium phosphate			50 mM
3	sodium chloride			100 mM
4	ferricyanide			0.0 ~ 0.0 mM

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Heteronucl. T₁

14 T₁ values in 2 lists
Coherence Iz, Field strength (¹H) 500 MHz, Temperature 278 (±1) K Detail

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Temperature 278 (±1) K

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2. HEME C

Experiment name na, Coherence Iz, Field strength (¹H) 500 MHz, T1 values for some hyperfine shifted protons as measured in standard\ninversion-recovery experiments

Seq ID	Comp ID	Atom ID	Atom type	T1 ms	T1 error ms
1	HEC	1HMC	0na	73	5
1	HEC	2HMC	0na	73	5
1	HEC	3HMC	0na	73	5
1	HEC	1HMD	0na	101	5
1	HEC	2HMD	0na	101	5
1	HEC	3HMD	0na	101	5
1	HEC	1HMA	0na	130	5
1	HEC	2HMA	0na	130	5
1	HEC	3HMA	0na	130	5

Release date

2001-03-11

Citation

Heme Ligation and Conformational Plasticity in the Isolated c Domain of Cytochrome cd1 Nitrite Reductase
Steensma, E., Gordon, E., Oster, L.M., Ferguson, S.J., Hajdu, J.
J. Biol. Chem. (2001), 276, 5846-5855, PubMed , DOI:

Related entities 1. isolated oxidized c domain monomer, : 1 : 7 : 1 : 9 entities Detail

Experiments performed 6 experiments Detail