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BMRB: 27086

5T8A

Heteronuclear chemical shifts of native cytotoxin-1 from N. oxiana

Authors

Dubinnyi, M.A.

Assembly

single polypeptide chain

Entity

1. single polypeptide chain (polymer, Thiol state: all disulfide bound), 60 monomers, 6821.255 × 2 Da Detail

LKCNKLVPIA YKTCPEGKNL CYKMFMMSDL TIPVKRGCID VCPKNSLLVK YVCCNTDRCN

Total weight

13642.51 Da

Max. entity weight

6821.255 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS21:SG
2	disulfide	sing	1:CYS14:SG	1:CYS38:SG
3	disulfide	sing	1:CYS42:SG	1:CYS53:SG
4	disulfide	sing	1:CYS54:SG	1:CYS59:SG

Source organism

Naja oxiana

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 90.4 %, Completeness (bb): 84.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.4 % (647 of 716)	97.1 % (366 of 377)	79.1 % (220 of 278)	100.0 % (61 of 61)
Backbone	84.1 % (296 of 352)	98.3 % (116 of 118)	69.7 % (124 of 178)	100.0 % (56 of 56)
Sidechain	97.2 % (410 of 422)	96.5 % (250 of 259)	98.1 % (155 of 158)	100.0 % (5 of 5)
Aromatic	100.0 % (34 of 34)	100.0 % (17 of 17)	100.0 % (17 of 17)
Methyl	98.4 % (63 of 64)	96.9 % (31 of 32)	100.0 % (32 of 32)

1. cytotoxin-1

LKCNKLVPIA YKTCPEGKNL CYKMFMMSDL TIPVKRGCID VCPKNSLLVK YVCCNTDRCN

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 (±1) bar, Temperature 303 (±0.1) K, pH 6.1 (±0.1), Details pH 6.1, TE=303 K

#	Name	Isotope labeling	Concentration
1	cytotoxin-1	natural abundance	3 (±0.1) mM
2	H2O	natural abundance	0.5 (±0.01) mL
3	D2O	[U-99% 2H]	0.1 (±0.01) mL
4	potassium chloride	natural abundance	50 (±1.0) mM

Sample #2

Solvent system 100% D2O, Pressure 1 (±1) bar, Temperature 303 (±0.1) K, pH 6.1 (±0.1)

#	Name	Isotope labeling	Concentration
5	cytotoxin-1	natural abundance	3 (±0.1) mM
6	D2O	[U-100% 2H]	0.6 (±0.01) mL
7	potassium chloride	natural abundance	50 (±1.0) mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.75 ppm	internal	indirect	0.2514495
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	water	protons	4.75 ppm	internal	indirect	0.1013291

Referencing offset: 2.49 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.75 ppm	internal	indirect	0.2514495
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	water	protons	4.75 ppm	internal	indirect	0.1013291

Referencing offset: 2.49 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.75 ppm	internal	indirect	0.2514495
¹H	water	protons	4.75 ppm	internal	direct	1.0
¹⁵N	water	protons	4.75 ppm	internal	indirect	0.1013291

Referencing offset: -0.03 ppm, Outliers: 1 Detail

Release date

2017-04-26

Citation

Structural and Dynamic "Portraits" of Recombinant and Native Cytotoxin I from Naja oxiana: How Close Are They?
Dubovskii, P.V., Dubinnyi, M.A., Konshina, A.G., Kazakova, E.D., Sorokoumova, G.M., Ilyasova, T.M., Shulepko, M.A., Chertkova, R.V., Lyukmanova, E.N., Dolgikh, D.A., Arseniev, A.S., Efremov, R.G.
Biochemistry (2017), 56, 4468-4477, PubMed 28749688 , DOI 10.1021/acs.biochem.7b00453 , Abstract