The solution structure of Bacillus subtilis SR211 by NMR spectroscopy
MAQNNENALP DITKSITLEA PIQKVWETVS TSEGIAKWFM PNDFQLKEGQ EFHLQSPFGP SPCKVLAVQA PTELSFEWDT EGWVVTFQLE DLGEKTGFTL IHSGWKEPNQ VIGKANEKSS VVRGKMDGGW TGIVNERLRK AVEELEHHHH HH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 67.1 % (1205 of 1796) | 63.2 % (590 of 934) | 70.7 % (493 of 697) | 73.9 % (122 of 165) |
Backbone | 79.9 % (716 of 896) | 80.2 % (247 of 308) | 79.1 % (351 of 444) | 81.9 % (118 of 144) |
Sidechain | 56.8 % (591 of 1040) | 54.2 % (339 of 626) | 63.1 % (248 of 393) | 19.0 % (4 of 21) |
Aromatic | 26.4 % (46 of 174) | 28.7 % (25 of 87) | 23.5 % (19 of 81) | 33.3 % (2 of 6) |
Methyl | 78.3 % (119 of 152) | 78.9 % (60 of 76) | 77.6 % (59 of 76) |
1. SR211
MAQNNENALP DITKSITLEA PIQKVWETVS TSEGIAKWFM PNDFQLKEGQ EFHLQSPFGP SPCKVLAVQA PTELSFEWDT EGWVVTFQLE DLGEKTGFTL IHSGWKEPNQ VIGKANEKSS VVRGKMDGGW TGIVNERLRK AVEELEHHHH HHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 277 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SR211 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | MES | natural abundance | 20 mM | |
3 | D2O | natural abundance | 5 % | |
4 | H2O | natural abundance | 95 % | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DTT | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 100 mM | |
8 | calcium chloride | natural abundance | 5 mM |
Properties
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr16043_3.str
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAQNNENALPDITKSITLEAPIQKVWETVSTSEGIAKWFMPNDFQLKEGQEFHLQSPFGPSPCKVLAVQAPTELSFEWDTEGWVVTFQLEDLGEKTGFTL |||||||||||||||||||||||||||||||||| |||||||||||| || ||||||||||||||||||||||||||||||||||||||| ..QNNENALPDITKSITLEAPIQKVWETVSTSEGIA....PNDFQLKEGQEF.....FG..PCKVLAVQAPTELSFEWDTEGWVVTFQLEDLGEKTGFTL --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-- IHSGWKEPNQVIGKANEKSSVVRGKMDGGWTGIVNERLRKAVEELEHHHHHH ||||| ||| || |||||||||||||||||||||||||||| IHSGW....QVI.KA..KSSVVRGKMDGGWTGIVNERLRKAVEEL -------110-------120-------130-------140-----
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
102 | HIS | HD1 | 11.182 |
102 | HIS | ND1 | 119.447 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 697 | 477 | 68.4 |
1H chemical shifts | 934 | 569 | 60.9 |
15N chemical shifts | 168 | 118 | 70.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 304 | 233 | 76.6 |
1H chemical shifts | 308 | 245 | 79.5 |
15N chemical shifts | 144 | 116 | 80.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 393 | 244 | 62.1 |
1H chemical shifts | 626 | 324 | 51.8 |
15N chemical shifts | 24 | 2 | 8.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 79 | 59 | 74.7 |
1H chemical shifts | 79 | 58 | 73.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 81 | 19 | 23.5 |
1H chemical shifts | 87 | 25 | 28.7 |
15N chemical shifts | 6 | 2 | 33.3 |