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BMRB: 18729

4B2V

S64

Authors

Loening, N.M., Wilson, Z.N., Zobel-Thropp, P.A., Binford, G.J.

Assembly

MS2

Entity

1. MS2 (polymer, Thiol state: all disulfide bound), 32 monomers, 3565.973 Da Detail

SECVENGGFC PDPEKMGDWC CGRCIRNECR NG

Formula weight

3565.973 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS20:SG	1:CYS29:SG
2	disulfide	sing	1:CYS10:SG	1:CYS24:SG
3	disulfide	sing	1:CYS3:SG	1:CYS21:SG

Source organism

Sicarius dolichocephalus

Exptl. method

Refine. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.4 %, Completeness (bb): 96.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.4 % (332 of 341)	97.3 % (177 of 182)	98.4 % (123 of 125)	94.1 % (32 of 34)
Backbone	96.8 % (182 of 188)	97.0 % (65 of 67)	97.8 % (89 of 91)	93.3 % (28 of 30)
Sidechain	98.3 % (177 of 180)	97.4 % (112 of 115)	100.0 % (61 of 61)	100.0 % (4 of 4)
Aromatic	100.0 % (22 of 22)	100.0 % (11 of 11)	100.0 % (10 of 10)	100.0 % (1 of 1)
Methyl	100.0 % (8 of 8)	100.0 % (4 of 4)	100.0 % (4 of 4)

1. S64

SECVENGGFC PDPEKMGDWC CGRCIRNECR NG

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	S64	[U-98% 15N]		0.15 (±5.0E-5) mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 4B2V, Strand ID: A Detail

Release date

2013-01-08

Citation

Solution structures of two homologous venom peptides from Sicarius dolichocephalus
Loening, N.M., Wilson, Z.N., Zobel-Thropp, P.A., Binford, G.J.
PLoS One (2013), 8, e54401-e54401, PubMed 23342149 , DOI 10.1371/journal.pone.0054401 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 18600 released on 2013-01-08
Title S67

Related entities 1. MS2, : 1 : 4 entities Detail

Experiments performed 27 experiments Detail

1 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
1	S64	[U-98% 15N]		0.15 (±5.0E-5) mM

2 3D HNCACB

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

3 HNcoCACB (H[N[co[{CA|ca[C]}]]])

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

4 3D HNCO

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

5 3D HBHA(CO)NH

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

6 HNCACO (HNcaCO)

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

7 HCCoNNH (HccoNH)

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

8 3D C(CO)NH

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

9 2D 1H-1H TOCSY

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

10 2D 1H-1H NOESY

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

11 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

12 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

13 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

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

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

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

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

16 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

17 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details pH 7.4

#	Name	Isotope labeling	Type	Concentration
2	S64	[U-98% 15N]		0.25 (±5.0E-5) mM

18 15N HMQC

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000150 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
3	S64	[U-13C; U-15N]		0.15 (±0.05) mM

19 1H NOESY

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

20 1H TOCSY

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

21 CCCONNH

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

22 HBHACONNH

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

23 HCCONNH

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

24 HNCACB

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

25 HNCACO

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

26 HNCO

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

27 HNCOCACB

Instrument

Bruker AVANCE, DMX - 750 MHz

Sample

State isotropic, Solvent system 95%H2O/5% D2O, Pressure 1.000 atm, Temperature 300.000 K, pH 7.400, Details S64 0.000250 (error 0.000050) M

#	Name	Isotope labeling	Type	Concentration
4	S64	[U-13C; U-15N]		0.25 (±0.05) mM

nullKeywords ICK, TOXIN, spider venom peptide