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BMRB: 26003

5FZW

HIGH RESOLUTION SOLUTION NMR STRUCTURE OF THE SPIDER VENOM PEPTIDE U3-SCYTOTOXIN-STH1H

Authors

Assembly

U3-scytotoxin-Sth1h

Entity

1. U3-scytotoxin-Sth1h (polymer, Thiol state: all disulfide bound), 33 monomers, 3619.302 Da Detail

GLIESIACMQ KGLPCMEHVD CCHGVCDSLF CLY

Formula weight

3619.302 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS8:SG	1:CYS22:SG
2	disulfide	sing	1:CYS15:SG	1:CYS26:SG
3	disulfide	sing	1:CYS21:SG	1:CYS31:SG

Source organism

Scytodes thoracica

Exptl. method

Refine. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 99.2 %, Completeness (bb): 98.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	99.2 % (357 of 360)	99.5 % (183 of 184)	99.3 % (142 of 143)	97.0 % (32 of 33)
Backbone	98.5 % (193 of 196)	98.5 % (67 of 68)	99.0 % (95 of 96)	96.9 % (31 of 32)
Sidechain	100.0 % (194 of 194)	100.0 % (116 of 116)	100.0 % (77 of 77)	100.0 % (1 of 1)
Aromatic	100.0 % (26 of 26)	100.0 % (13 of 13)	100.0 % (13 of 13)
Methyl	100.0 % (34 of 34)	100.0 % (17 of 17)	100.0 % (17 of 17)

1. U3-scytotoxin-Sth1h

GLIESIACMQ KGLPCMEHVD CCHGVCDSLF CLY

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

Chem. Shift Complete2

Sequence coverage: 100.0 %, Completeness: 81.4 %, Completeness (bb): 77.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.4 % (586 of 720)	99.7 % (367 of 368)	53.8 % (154 of 286)	98.5 % (65 of 66)
Backbone	77.6 % (304 of 392)	99.3 % (135 of 136)	55.2 % (106 of 192)	98.4 % (63 of 64)
Sidechain	81.2 % (315 of 388)	100.0 % (232 of 232)	52.6 % (81 of 154)	100.0 % (2 of 2)
Aromatic	75.0 % (39 of 52)	100.0 % (26 of 26)	50.0 % (13 of 26)
Methyl	76.5 % (52 of 68)	100.0 % (34 of 34)	52.9 % (18 of 34)

1. U3-scytotoxin-Sth1h

GLIESIACMQ KGLPCMEHVD CCHGVCDSLF CLY

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXD_7	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 5FZW, Strand ID: A Detail

Release date

2016-05-31

Citation

Characterization of Three Venom Peptides from the Spitting Spider Scytodes thoracica
Ariki, N.K., Munoz, L.E., Armitage, E.L., Goodstein, F.R., George, K.G., Smith, V., Vetter, I., Herzig, V., King, G.F., Loening, N.M.
PLoS One (2016), 11, e0156291-e0156291, PubMed 27227898 , DOI 10.1371/journal.pone.0156291 , Abstract

Related entities 1. U3-scytotoxin-Sth1h, : 1 : 5 entities Detail

Experiments performed 38 experiments Detail

1 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

2 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

3 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

4 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

5 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

6 3D HNCO

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

7 HNCACO (H[N[ca[CO]]])

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

8 HNCOCACB (H[N[co[{CA|ca[C]}]]])

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

9 3D HNCACB

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

10 2D 1H-1H TOCSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

11 2D 1H-1H NOESY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

12 3D HCCH-TOCSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

13 13C HSQC NOESY (H_H[{N|C}].through-space)

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

14 13C Aro HSQC NOESY (H_H[{N|C}].through-space)

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

15 15N HSQC NOESY (H_H[{N|C}].through-space)

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	SYTXD_7	[U-98% 13C; U-98% 15N]		0.4 (±1.0E-4) mM

16 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXD_7	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

17 2D 1H-1H TOCSY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXD_7	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

18 2D 1H-1H NOESY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXD_7	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

19 2D 1H-1H NOESY

Instrument

Bruker Avance III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details pH 6.5

#	Name	Isotope labeling	Type	Concentration
2	SYTXD_7	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

20 13C ARO HSQC NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

21 13C AROMATIC HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

22 13C CT-HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

23 13C HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

24 13C HSQC NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

25 15N HMQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

26 15N HMQC 2

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

27 15N HSQC NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

28 1H NOESY (120MS)

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

29 1H TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

30 HCCH TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

31 HNCACB

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

32 HNCACO

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

33 HNCO

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

34 HNCOCACB

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000400 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.40 (±0.1) mM

35 15N HSQC (15N SAMPLE)

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.55 (±0.1) mM

36 1H TOCSY (15N SAMPLE)

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.55 (±0.1) mM

37 NOESY 120MS (15N SAMPLE)

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.55 (±0.1) mM

38 NOESY 200MS (15N SAMPLE)

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.500, Details U3-scytotoxin-Sth1h 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U3-scytotoxin-Sth1h	[U-13C; U-15N]		0.55 (±0.1) mM

nullKeywords ICK, TOXIN, spider venom peptide