Solution NMR structure of the W187R mutant of 1918 NS1 effector domain
SRYLTDMTLE EMSRDWFMLM PKQKVAGSLC IRMDQAIMDK NIILKANFSV IFDRLETLIL LRAFTEEGAI VGEISPLPSL PGHTDEDVKN AVGVLIGGLE RNDNTVRVSE TLQRFAWRS
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.1 % (1220 of 1400) | 86.5 % (629 of 727) | 85.9 % (471 of 548) | 96.0 % (120 of 125) |
Backbone | 93.9 % (663 of 706) | 95.4 % (230 of 241) | 92.0 % (322 of 350) | 96.5 % (111 of 115) |
Sidechain | 81.8 % (659 of 806) | 81.7 % (397 of 486) | 81.6 % (253 of 310) | 90.0 % (9 of 10) |
Aromatic | 68.6 % (59 of 86) | 76.7 % (33 of 43) | 58.5 % (24 of 41) | 100.0 % (2 of 2) |
Methyl | 86.2 % (131 of 152) | 84.2 % (64 of 76) | 88.2 % (67 of 76) |
1. NS1 effector domain
SRYLTDMTLE EMSRDWFMLM PKQKVAGSLC IRMDQAIMDK NIILKANFSV IFDRLETLIL LRAFTEEGAI VGEISPLPSL PGHTDEDVKN AVGVLIGGLE RNDNTVRVSE TLQRFAWRSSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.2 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 80 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.15 mM |
8 | sodium phosphate | natural abundance | buffer | 20 mM |
9 | sodium chloride | natural abundance | salt | 80 mM |
10 | DTT | natural abundance | 1 mM | |
11 | D2O | [U-2H] | solvent | 100 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | NS1 effector domain | [U-98% 13C; U-98% 15N] | protein | 0.1 ~ 0.15 mM |
8 | sodium phosphate | natural abundance | buffer | 20 mM |
9 | sodium chloride | natural abundance | salt | 80 mM |
10 | DTT | natural abundance | 1 mM | |
11 | D2O | [U-2H] | solvent | 100 % |
Properties
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr12032_3.str
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SRYLTDMTLEEMSRDWFMLMPKQKVAGSLCIRMDQAIMDKNIILKANFSVIFDRLETLILLRAFTEEGAIVGEISPLPSLPGHTDEDVKNAVGVLIGGLE |||||||||||||||||||||||||||||||||||||||||||||||||||||| | ||||||||||||||||||||||||||||||||||||||||||| SRYLTDMTLEEMSRDWFMLMPKQKVAGSLCIRMDQAIMDKNIILKANFSVIFDR.E.LILLRAFTEEGAIVGEISPLPSLPGHTDEDVKNAVGVLIGGLE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110--------- RNDNTVRVSETLQRFAWRS |||||||||||||||||| RNDNTVRVSETLQRFAWR -------110--------
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
10 | GLU | CD | 189.205 |
11 | GLU | CD | 183.071 |
15 | ASP | CG | 182.162 |
23 | GLN | CD | 190.624 |
35 | GLN | CD | 182.715 |
39 | ASP | CG | 185.148 |
41 | ASN | CG | 182.638 |
47 | ASN | CG | 185.503 |
66 | GLU | CD | 189.718 |
67 | GLU | CD | 191.45 |
73 | GLU | CD | 189.808 |
85 | ASP | CG | 180.995 |
86 | GLU | CD | 189.413 |
87 | ASP | CG | 188.215 |
103 | ASP | CG | 185.938 |
110 | GLU | CD | 190.119 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 727 | 620 | 85.3 |
13C chemical shifts | 548 | 466 | 85.0 |
15N chemical shifts | 134 | 120 | 89.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 241 | 227 | 94.2 |
13C chemical shifts | 238 | 214 | 89.9 |
15N chemical shifts | 115 | 109 | 94.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 486 | 393 | 80.9 |
13C chemical shifts | 310 | 252 | 81.3 |
15N chemical shifts | 19 | 11 | 57.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 82 | 65 | 79.3 |
13C chemical shifts | 82 | 68 | 82.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 33 | 76.7 |
13C chemical shifts | 41 | 24 | 58.5 |
15N chemical shifts | 2 | 2 | 100.0 |