BMRB: 5601

Complete 1H,13C,15N assignments of zinc Pyrococcus furiosus rubredoxin

Authors

Bougault, C.M., Eidsness, M.K., Prestegard, J.H.

Assembly

rubredoxin

Entity

1. pyrococcus furiosus rubredoxin (polymer, Thiol state: all other bound), 54 monomers, 6054.696 Da Detail

XAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE KLED

2. pyrococcus furiosus rubredoxin (polymer, Thiol state: all other bound), 54 monomers, 6026.686 Da Detail

MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE KLED

3. pyrococcus furiosus rubredoxin (polymer, Thiol state: all other bound), 53 monomers, 5895.491 Da Detail

AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK LED

4. ZN (non-polymer), 65.409 × 3 Da

Total weight

18173.1 Da

Max. entity weight

6054.696 Da

Entity Connection

metal coordination 12 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	1:CYS6:SG	4:ZN1:ZN
2	metal coordination	sing	1:CYS9:SG	4:ZN1:ZN
3	metal coordination	sing	1:CYS39:SG	4:ZN1:ZN
4	metal coordination	sing	1:CYS42:SG	4:ZN1:ZN
5	metal coordination	sing	2:CYS6:SG	4:ZN1:ZN
6	metal coordination	sing	2:CYS9:SG	4:ZN1:ZN
7	metal coordination	sing	2:CYS39:SG	4:ZN1:ZN
8	metal coordination	sing	2:CYS42:SG	4:ZN1:ZN
9	metal coordination	sing	3:CYS5:SG	4:ZN1:ZN
10	metal coordination	sing	3:CYS8:SG	4:ZN1:ZN
11	metal coordination	sing	3:CYS38:SG	4:ZN1:ZN
12	metal coordination	sing	3:CYS41:SG	4:ZN1:ZN

Source organism

Pyrococcus furiosus

Exptl. method

NMR

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete1

Sequence coverage: 39.8 %, Completeness: 37.8 %, Completeness (bb): 39.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	37.8 % (685 of 1813)	37.7 % (357 of 946)	37.6 % (268 of 713)	39.0 % (60 of 154)
Backbone	39.0 % (363 of 930)	38.4 % (123 of 320)	39.4 % (183 of 465)	39.3 % (57 of 145)
Sidechain	37.0 % (380 of 1028)	37.4 % (234 of 626)	36.4 % (143 of 393)	33.3 % (3 of 9)
Aromatic	38.9 % (70 of 180)	43.3 % (39 of 90)	34.5 % (29 of 84)	33.3 % (2 of 6)
Methyl	34.2 % (41 of 120)	35.0 % (21 of 60)	33.3 % (20 of 60)

1. pyrococcus furiosus rubredoxin

XAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE KLED

2. pyrococcus furiosus rubredoxin

MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE KLED

3. pyrococcus furiosus rubredoxin

AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK LED

Show sample condition

Sample

Temperature 298 (±0.5) K, pH 6.44 (±0.05), Details This sample contains three forms of Pyrococcus furiosus rubredoxin a Met-form, a N-formylmethionine form, and the wild-type form missing the first methionine residue

#	Name	Isotope labeling	Type	Concentration
1	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		3.29 mM
2	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		0.65 mM
3	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		0.65 mM

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Chem. Shift Complete2

Sequence coverage: 36.0 %, Completeness: 28.0 %, Completeness (bb): 34.5 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	28.0 % (1014 of 3626)	24.8 % (469 of 1892)	30.2 % (431 of 1426)	37.0 % (114 of 308)
Backbone	34.5 % (642 of 1860)	30.0 % (192 of 640)	36.8 % (342 of 930)	37.2 % (108 of 290)
Sidechain	23.4 % (482 of 2056)	22.1 % (277 of 1252)	25.3 % (199 of 786)	33.3 % (6 of 18)
Aromatic	24.7 % (89 of 360)	30.6 % (55 of 180)	17.9 % (30 of 168)	33.3 % (4 of 12)
Methyl	20.8 % (50 of 240)	20.8 % (25 of 120)	20.8 % (25 of 120)

1. pyrococcus furiosus rubredoxin

XAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE KLED

2. pyrococcus furiosus rubredoxin

MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE KLED

3. pyrococcus furiosus rubredoxin

AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK LED

Show sample condition

Sample

Temperature 298 (±0.5) K, pH 6.44 (±0.05), Details This sample contains three forms of Pyrococcus furiosus rubredoxin a Met-form, a N-formylmethionine form, and the wild-type form missing the first methionine residue

#	Name	Isotope labeling	Type	Concentration
1	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		3.29 mM
2	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		0.65 mM
3	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		0.65 mM

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Chem. Shift Complete3

Sequence coverage: 40.4 %, Completeness: 25.4 %, Completeness (bb): 34.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	25.4 % (1384 of 5439)	21.0 % (595 of 2838)	28.7 % (614 of 2139)	37.9 % (175 of 462)
Backbone	34.0 % (949 of 2790)	28.1 % (270 of 960)	36.8 % (513 of 1395)	38.2 % (166 of 435)
Sidechain	19.5 % (601 of 3084)	17.3 % (325 of 1878)	22.6 % (267 of 1179)	33.3 % (9 of 27)
Aromatic	18.1 % (98 of 540)	23.0 % (62 of 270)	11.9 % (30 of 252)	33.3 % (6 of 18)
Methyl	18.6 % (67 of 360)	18.3 % (33 of 180)	18.9 % (34 of 180)

1. pyrococcus furiosus rubredoxin

XAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE KLED

2. pyrococcus furiosus rubredoxin

MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE KLED

3. pyrococcus furiosus rubredoxin

AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK LED

Show sample condition

Sample

Temperature 298 (±0.5) K, pH 6.44 (±0.05), Details This sample contains three forms of Pyrococcus furiosus rubredoxin a Met-form, a N-formylmethionine form, and the wild-type form missing the first methionine residue

#	Name	Isotope labeling	Type	Concentration
1	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		3.29 mM
2	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		0.65 mM
3	pyrococcus furiosus rubredoxin	[U-100% 13C; U-100% 15N]		0.65 mM

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LACS Plot; CA

Referencing offset: 0.67 ppm, Outliers: 3 Detail

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Chemical shift reference

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

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LACS Plot; CB

Referencing offset: 0.67 ppm, Outliers: 3 Detail

Show chemical shift referencing parameters

Chemical shift reference

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

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LACS Plot; CO

Referencing offset: 0.07 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
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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Protein Blocks Logo

Calculated from 40 models in PDB: 1ZRP, Strand ID: A Detail

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Coupling constant

96 J values in 2 lists
Temperature 298 (±0.5) K, pH 6.44 (±0.05) Detail

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Temperature 298 (±0.5) K, pH 6.44 (±0.05)

List #1 fMetPfRdZn_jnh_coupling

List #2 fMetPfRdZn_jnc_coupling

Release date

2003-05-13

Citation

Hydrogen bonds in rubredoxins from mesophilic and hyperthermophilic organisms
Bougault, C.M., Eidsness, M.K., Prestegard, J.H.
Biochemistry (2003), 42, 4357-4372, PubMed 12693931 , DOI 10.1021/bi027264d , Abstract

Related entities 1. pyrococcus furiosus rubredoxin, : 1 : 26 : 183 entities Detail

Related entities 2. pyrococcus furiosus rubredoxin, : 1 : 20 : 6 : 184 entities Detail

Related entities 3. pyrococcus furiosus rubredoxin, : 1 : 25 : 3 : 1 : 180 entities Detail

Experiments performed 11 experiments Detail