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BMRB: 25848

2N8F

Chemical shift assignments and structure calculation of spider toxin pi-hexatoxin-Hi1a

Authors

Chin, Y.K.-Y., Pineda, S.S., Mobli, M., King, G.F.

Assembly

spider toxin pi-hexatoxin-Hi1a

Entity

1. spider toxin pi-hexatoxin-Hi1a (polymer, Thiol state: all disulfide bound), 76 monomers, 8735.076 Da Detail

SNECIRKWLS CVDRKNDCCE GLECYKRRHS FEVCVPIPGF CLVKWKQCDG RERDCCAGLE CWKRSGNKSS VCAPIT

Formula weight

8735.076 Da

Entity Connection

disulfide 6 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS19:SG
2	disulfide	sing	1:CYS11:SG	1:CYS24:SG
3	disulfide	sing	1:CYS18:SG	1:CYS34:SG
4	disulfide	sing	1:CYS41:SG	1:CYS56:SG
5	disulfide	sing	1:CYS48:SG	1:CYS61:SG
6	disulfide	sing	1:CYS55:SG	1:CYS72:SG

Source organism

Hadronyche infensa

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.7 %, Completeness: 94.1 %, Completeness (bb): 91.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.1 % (827 of 879)	96.3 % (448 of 465)	91.3 % (305 of 334)	92.5 % (74 of 80)
Backbone	91.1 % (410 of 450)	95.5 % (147 of 154)	87.9 % (196 of 223)	91.8 % (67 of 73)
Sidechain	97.0 % (485 of 500)	96.8 % (301 of 311)	97.3 % (177 of 182)	100.0 % (7 of 7)
Aromatic	98.5 % (67 of 68)	100.0 % (34 of 34)	96.8 % (30 of 31)	100.0 % (3 of 3)
Methyl	100.0 % (54 of 54)	100.0 % (27 of 27)	100.0 % (27 of 27)

1. hi1a

SNECIRKWLS CVDRKNDCCE GLECYKRRHS FEVCVPIPGF CLVKWKQCDG RERDCCAGLE CWKRSGNKSS VCAPIT

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Concentration
1	hi1a	[U-99% 13C; U-99% 15N]	300 uM
2	D2O	natural abundance	5 %
3	DSS	natural abundance	10 uM
4	sodium azide	natural abundance	0.02 %
5	MES	natural abundance	20 mM
6	H2O	natural abundance	95 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.02 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.02 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.45 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N8F, Strand ID: A Detail

Release date

2016-10-12

Citation

Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa
Pineda, S.S., Chin, Y.K.-Y., Senff, S., Mobli, M., Escoubas, P., Nicholson, G., Kass, Q., Fry, B.G., Mattick, J.S., King, G.F.
Nature Commun.

Related entities 1. spider toxin pi-hexatoxin-Hi1a, : 1 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC