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BMRB: 30867

7LUW

Structural studies about ScnTx neurotoxin using Solution NMR 2D and 3D

Authors

del Rio-Portilla, F., Lopez-Giraldo, A.E.

Assembly

Short-chain neurotoxin

Entity

1. Short-chain neurotoxin (polymer, Thiol state: all disulfide bound), 76 monomers, 8689.834 Da Detail

MRGSHHHHHH GSIEGRMICY NQQSSQPPTT KTCSETSCYK KTWRDHRGTI IERGCGCPKV KPGIKLHCCR TDKCNN

Formula weight

8689.834 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS19:SG	1:CYS38:SG
2	disulfide	sing	1:CYS33:SG	1:CYS55:SG
3	disulfide	sing	1:CYS57:SG	1:CYS68:SG
4	disulfide	sing	1:CYS69:SG	1:CYS74:SG

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 96.1 %, Completeness: 76.6 %, Completeness (bb): 89.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	76.6 % (669 of 873)	86.3 % (397 of 460)	63.1 % (207 of 328)	76.5 % (65 of 85)
Backbone	89.3 % (400 of 448)	90.3 % (140 of 155)	88.2 % (195 of 221)	90.3 % (65 of 72)
Sidechain	65.6 % (324 of 494)	81.6 % (249 of 305)	42.6 % (75 of 176)	0.0 % (0 of 13)
Aromatic	23.3 % (14 of 60)	46.7 % (14 of 30)	0.0 % (0 of 29)	0.0 % (0 of 1)
Methyl	54.8 % (23 of 42)	95.2 % (20 of 21)	14.3 % (3 of 21)

1. entity 1

MRGSHHHHHH GSIEGRMICY NQQSSQPPTT KTCSETSCYK KTWRDHRGTI IERGCGCPKV KPGIKLHCCR TDKCNN

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1 mM SCNTX NEUROTOXIN, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	SCNTX NEUROTOXIN	natural abundance		1 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 0.7 mM [U-100% 13C; U-100% 15N, 1H] SCNTX NEUROTOXIN, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
2	SCNTX NEUROTOXIN	[U-100% 13C; U-100% 15N, 1H]		0.7 mM

Release date

2021-03-08

Citation

The Three-Dimensional Structure of the Neurotoxin SCNTX
del Rio-Portilla, F., Lopez-Giraldo, A.E.

Related entities 1. Short-chain neurotoxin, : 1 : 2 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1 mM SCNTX NEUROTOXIN, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	SCNTX NEUROTOXIN	natural abundance		1 mM

2 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1 mM SCNTX NEUROTOXIN, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	SCNTX NEUROTOXIN	natural abundance		1 mM

3 2D 1H-1H COSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 1 mM SCNTX NEUROTOXIN, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	SCNTX NEUROTOXIN	natural abundance		1 mM

4 3D 1H-15N NOESY