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BMRB: 15112

2K4W

Assignment of the reduced Cu,Zn Superoxide Dismutase from Salmonella choleraesuis

Authors

Jimenez, B., Mori, M., Piccioli, M., Sette, M., Battistoni, A.

Assembly

holo-c2sod

Entity

1. c2sod (polymer, Thiol state: all disulfide bound), 154 monomers, 15718.50 Da Detail

ASEKVGMNLV TAQGVGQSIG TVVIDETEGG LKFTPHLKAL PPGEHGFHIH ANGSCQPAIK DGQAVAAEAA GGHLDPQNTG KHEGPEGQGH LGDLPVLVVN NDGIATEPVT APRLKSLDEV KDKALMIHVG GDNMSDQPKP LGGGGTRYAC GVIK

2. CU1 (non-polymer), 63.546 Da
3. ZN (non-polymer), 65.409 Da

Total weight

15847.455 Da

Max. entity weight

15718.5 Da

Entity Connection

disulfide 1, metal coordination 8 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	1:HIS48:ND1	2:CU11:CU
2	metal coordination	sing	1:HIS50:NE2	2:CU11:CU
3	metal coordination	sing	1:HIS73:NE2	2:CU11:CU
4	metal coordination	sing	1:HIS128:NE2	2:CU11:CU
5	metal coordination	sing	1:HIS73:ND1	3:ZN1:ZN
6	metal coordination	sing	1:HIS82:ND1	3:ZN1:ZN
7	metal coordination	sing	1:HIS90:ND1	3:ZN1:ZN
8	metal coordination	sing	1:ASP93:OD1	3:ZN1:ZN
9	disulfide	sing	1:CYS55:SG	1:CYS150:SG

Source organism

Salmonella enterica

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 99.8 %, Completeness (bb): 100.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	99.8 % (1636 of 1639)	99.6 % (844 of 847)	100.0 % (636 of 636)	100.0 % (156 of 156)
Backbone	100.0 % (902 of 902)	100.0 % (322 of 322)	100.0 % (437 of 437)	100.0 % (143 of 143)
Sidechain	99.7 % (863 of 866)	99.4 % (522 of 525)	100.0 % (328 of 328)	100.0 % (13 of 13)
Aromatic	98.3 % (59 of 60)	96.7 % (29 of 30)	100.0 % (30 of 30)
Methyl	100.0 % (172 of 172)	100.0 % (86 of 86)	100.0 % (86 of 86)

1. c2sod

ASEKVGMNLV TAQGVGQSIG TVVIDETEGG LKFTPHLKAL PPGEHGFHIH ANGSCQPAIK DGQAVAAEAA GGHLDPQNTG KHEGPEGQGH LGDLPVLVVN NDGIATEPVT APRLKSLDEV KDKALMIHVG GDNMSDQPKP LGGGGTRYAC GVIK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	c2sod	[U-95% 13C; U-95% 15N]		1.8 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.1) K, pH 6.0 (±0.1)

#	Name	Isotope labeling	Type	Concentration
2	c2sod	[U-98% 15N]		1.6 mM

LACS Plot; CA

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

Referencing offset: -0.13 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.13 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.04 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.51 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 30 models in PDB: 2K4W, Strand ID: A Detail

Release date

2007-06-26

Citation

NMR assignment of reduced form of copper, zinc superoxide dismutase from Salmonella enterica
Jimenez, B., Mori, M., Battistoni, A., Sette, M., Piccioli, M.
Biomol. NMR Assign. (2007), 1, 65-67, PubMed 19636828 , DOI 10.1007/s12104-007-9017-0 , Abstract

Related entities 1. c2sod, : 1 : 202 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 900 MHz Triple resonance cryo-probe with cool electronics for 13C acquisition (TCI).