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BMRB: 16666

2KSK

Sequence-specific 1H, 15N and 13C resonance assignments of Sugarcane defensin 5 (Sd5).

Authors

de Paula, V., Almeida, F., Valente, A.

Assembly

Sd5

Entity

1. Sd5 (polymer, Thiol state: all disulfide bound), 71 monomers, 7967.092 Da Detail

HTPTPTPICK SRSHEYKGRC IQDMDCNAAC VKESESYTGG FCNGRPPFKQ CFCTKPCKRE RAAATLRWPG L

Formula weight

7967.092 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS9:SG	1:CYS57:SG
2	disulfide	sing	1:CYS26:SG	1:CYS51:SG
3	disulfide	sing	1:CYS30:SG	1:CYS53:SG
4	disulfide	sing	1:CYS20:SG	1:CYS42:SG

Source organism

Saccharum officinarum

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.6 %, Completeness: 90.4 %, Completeness (bb): 94.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.4 % (733 of 811)	92.6 % (398 of 430)	86.5 % (270 of 312)	94.2 % (65 of 69)
Backbone	94.2 % (388 of 412)	96.4 % (135 of 140)	92.3 % (192 of 208)	95.3 % (61 of 64)
Sidechain	88.0 % (409 of 465)	90.7 % (263 of 290)	83.5 % (142 of 170)	80.0 % (4 of 5)
Aromatic	68.2 % (45 of 66)	81.8 % (27 of 33)	56.3 % (18 of 32)	0.0 % (0 of 1)
Methyl	95.2 % (40 of 42)	100.0 % (21 of 21)	90.5 % (19 of 21)

1. Sd5- Sugarcane defensin 5

HTPTPTPICK SRSHEYKGRC IQDMDCNAAC VKESESYTGG FCNGRPPFKQ CFCTKPCKRE RAAATLRWPG L

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Concentration
1	Sd5- Sugarcane defensin 5	[U-99% 15N]	1 mM
2	sodium phophate buffer	natural abundance	5 mM
3	H2O	natural abundance	90 %
4	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Concentration
5	Sd5- Sugarcane defensin 5	[U-99% 13C; U-99% 15N]	0.7 mM
6	sodium phophate buffer	natural abundance	5 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

LACS Plot; CA

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

Referencing offset: 0.35 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: 0.35 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: 0.0 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.35 ppm, Outliers: 5 Detail

Protein Blocks Logo

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

Release date

2011-03-30

Citation

Portrayal of complex dynamic properties of sugarcane defensin 5 by NMR: multiple motions associated with membrane interaction
De Paula, V., Razzera, G., Barreto-Bergter, E., Almeida, F.C.L., Valente, A.
Structure (2011), 19, 26-36, PubMed 21220113 , DOI 10.1016/j.str.2010.11.011 , Abstract

Related entities 1. Sd5, : 1 : 4 entities Detail

Experiments performed 8 experiments Detail

1 3D HNCACB