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BMRB: 30854

7LNS

NMR solution structure of PsDef2 defensin from P. sylvestris

Authors

Nesmelova, I.V., Kovaleva, V., Hrunyk, N.I., Yusypovych, Y.M., Shalovylo, Y.I.

Assembly

Defensin-2

Entity

1. Defensin-2 (polymer, Thiol state: all disulfide bound), 50 monomers, 5635.547 Da Detail

RMCKTPSAKF KGYCVSSTNC KNVCRTEGFP TGSCDFHITS RKCYCYKPCP

Formula weight

5635.547 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS49:SG
2	disulfide	sing	1:CYS14:SG	1:CYS34:SG
3	disulfide	sing	1:CYS20:SG	1:CYS43:SG
4	disulfide	sing	1:CYS24:SG	1:CYS45:SG

Source organism

Pinus sylvestris

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 96.4 %, Completeness (bb): 98.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.4 % (555 of 576)	98.7 % (298 of 302)	92.4 % (206 of 223)	100.0 % (51 of 51)
Backbone	98.3 % (287 of 292)	99.0 % (98 of 99)	97.3 % (143 of 147)	100.0 % (46 of 46)
Sidechain	95.2 % (315 of 331)	98.5 % (200 of 203)	89.4 % (110 of 123)	100.0 % (5 of 5)
Aromatic	72.4 % (42 of 58)	89.7 % (26 of 29)	55.2 % (16 of 29)
Methyl	100.0 % (24 of 24)	100.0 % (12 of 12)	100.0 % (12 of 12)

1. entity 1

RMCKTPSAKF KGYCVSSTNC KNVCRTEGFP TGSCDFHITS RKCYCYKPCP

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

Release date

2021-02-13

Citation

Structure, dynamics, and function of PsDef2 defensin from Pinus sylvestris
Nesmelova, I.V., Kovaleva, V., Hrunyk, N.I., Bukhteeva, I., Yusypovych, Y.M., Shalovylo, Y.I.
Structure (2022), 30, 753-762, PubMed 35334207 , DOI 10.1016/j.str.2022.03.001 , Abstract

Related entities 1. Defensin-2, : 1 : 1 : 145 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

2 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

3 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

4 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

5 3D HCACO

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

6 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

7 3D HNCACB

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

8 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

9 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

10 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4.5, Details 0.5 mM [U-13C; U-15N] defensin-2, PsDef2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	defensin-2, PsDef2	[U-13C; U-15N]		0.5 mM

nullKeywords PLANT PROTEIN, antibacterial protein, antifungal protein