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BMRB: 26002

5FZV

HIGH RESOLUTION SOLUTION NMR STRUCTURE OF THE SPIDER VENOM PEPTIDE U3-SCYTOTOXIN-STH1A

Authors

Assembly

U3-scytotoxin-Sth1a

Entity

1. U3-scytotoxin-Sth1a (polymer, Thiol state: all disulfide bound), 32 monomers, 3458.081 Da Detail

GLIESIACIQ KGLPCMEHSD CCRGVCEALF CQ

Formula weight

3458.081 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 Complete

Sequence coverage: 100.0 %, Completeness: 97.4 %, Completeness (bb): 96.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.4 % (338 of 347)	96.7 % (174 of 180)	99.3 % (133 of 134)	93.9 % (31 of 33)
Backbone	96.3 % (183 of 190)	93.9 % (62 of 66)	98.9 % (92 of 93)	93.5 % (29 of 31)
Sidechain	98.9 % (184 of 186)	98.2 % (112 of 114)	100.0 % (70 of 70)	100.0 % (2 of 2)
Aromatic	100.0 % (14 of 14)	100.0 % (7 of 7)	100.0 % (7 of 7)
Methyl	100.0 % (32 of 32)	100.0 % (16 of 16)	100.0 % (16 of 16)

1. U3-scytotoxin-Sth1a

GLIESIACIQ KGLPCMEHSD CCRGVCEALF CQ

Show sample condition

Sample #1

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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

Sample #2

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_1	[U-98% 13C; U-98% 15N]		0.6 (±1.0E-4) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 5FZV, 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

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 26003 released on 2016-05-31
    Title HIGH RESOLUTION SOLUTION NMR STRUCTURE OF THE SPIDER VENOM PEPTIDE U3-SCYTOTOXIN-STH1H
  BMRB: 26004 released on 2016-05-31
    Title HIGH RESOLUTION SOLUTION NMR STRUCTURE OF THE SPIDER VENOM PEPTIDE U5-SCYTOTOXIN-STH1A

Related entities 1. U3-scytotoxin-Sth1a, : 1 : 4 entities Detail

Experiments performed 32 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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

2 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_1	[U-98% 13C; U-98% 15N]		0.55 (±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_1	[U-98% 13C; U-98% 15N]		0.55 (±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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

5 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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

6 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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

7 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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

8 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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

9 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_1	[U-98% 13C; U-98% 15N]		0.55 (±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
2	SYTXD_1	[U-98% 13C; U-98% 15N]		0.6 (±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
2	SYTXD_1	[U-98% 13C; U-98% 15N]		0.6 (±1.0E-4) mM

12 3D 1H-15N 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_1	[U-98% 13C; U-98% 15N]		0.6 (±1.0E-4) mM

13 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_1	[U-98% 13C; U-98% 15N]		0.6 (±1.0E-4) mM

14 13C NOESY 160ms (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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

15 15N NOESY 160ms (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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

16 13C Aro NOESY 160ms (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_1	[U-98% 13C; U-98% 15N]		0.55 (±1.0E-4) mM

17 13C ARO NOESY 160MS

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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

18 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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

19 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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

20 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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

21 13C NOESY 160MS

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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

22 15N HMQC2

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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

23 15N NOESY 160MS

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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

24 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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

25 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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

26 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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

27 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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

28 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-Sth1a 0.000550 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
3	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.55 (±0.1) mM

29 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-Sth1a 0.000600 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.60 (±0.1) mM

30 15N HSQC-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-Sth1a 0.000600 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.60 (±0.1) mM

31 1H NOESY (200MS)

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-Sth1a 0.000600 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.60 (±0.1) mM

32 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-Sth1a 0.000600 (error 0.000100) M

#	Name	Isotope labeling	Type	Concentration
4	U3-scytotoxin-Sth1a	[U-13C; U-15N]		0.60 (±0.1) mM

nullKeywords ICK, TOXIN, spider venom peptide