Assignment of 1HN, 13C, and 15N chemical shift resonances for the STAS domain of Rv1739c, a putative sulfate transporter of Mycobacterium tuberculosis
MHDIDDYPQA KRVPGLVVYR YDAPLCFANA EDFRRRALTV VDQDPGQVEW FVLNAESNVE VDLTALDALD QLRTELLRRG IVFAMARVKQ DLRESLRAAS LLDKIGEDHI FMTLPTAVQA FRRRHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.6 % (1353 of 1527) | 90.4 % (715 of 791) | 85.5 % (514 of 601) | 91.9 % (124 of 135) |
Backbone | 92.6 % (713 of 770) | 92.3 % (239 of 259) | 93.3 % (360 of 386) | 91.2 % (114 of 125) |
Sidechain | 86.0 % (759 of 883) | 89.5 % (476 of 532) | 80.1 % (273 of 341) | 100.0 % (10 of 10) |
Aromatic | 38.3 % (49 of 128) | 67.2 % (43 of 64) | 7.9 % (5 of 63) | 100.0 % (1 of 1) |
Methyl | 100.0 % (162 of 162) | 100.0 % (81 of 81) | 100.0 % (81 of 81) |
1. STAS domain of Rv1739C
MHDIDDYPQA KRVPGLVVYR YDAPLCFANA EDFRRRALTV VDQDPGQVEW FVLNAESNVE VDLTALDALD QLRTELLRRG IVFAMARVKQ DLRESLRAAS LLDKIGEDHI FMTLPTAVQA FRRRHHHHHHSolvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
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 Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Bruker Avance - 600 MHz Bruker Avance DRX-600 NMR Spectrometer is equipped with a 14.1 Tesla 5.2 cm bore Bruker Ultra Shield magnet (reduced stray field), triple resonance 5mm probe with triple axis gradients
State isotropic, Solvent system 92% H2O/8% D2O, Pressure 1.0 atm, Temperature 298 K, pH 7.2, Details Sample of STAS domain consists of 50mM sodium phosphate, 275mM NaCl, pH7.2, 2mMDTT-d10, 0.25mM DSS, and 0.05% (w/v) NaN3.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | STAS domain of Rv1739C | [U-100% 13C; U-100% 15N] | 0.6 ~ 0.8 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 275 mM | |
4 | DTT-d10 | natural abundance | 2 mM | |
5 | DSS | natural abundance | 0.25 mM | |
6 | sodium azide | natural abundance | 0.05 % w/v |
Properties
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr16052_3.str
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MHDIDDYPQAKRVPGLVVYRYDAPLCFANAEDFRRRALTVVDQDPGQVEWFVLNAESNVEVDLTALDALDQLRTELLRRGIVFAMARVKQDLRESLRAAS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .HDIDDYPQAKRVPGLVVYRYDAPLCFANAEDFRRRALTVVDQDPGQVEWFVLNAESNVEVDLTALDALDQLRTELLRRGIVFAMARVKQDLRESLRAAS --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130 LLDKIGEDHIFMTLPTAVQAFRRRHHHHHH |||||||||||||||||||||||| LLDKIGEDHIFMTLPTAVQAFRRR -------110-------120----
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 791 | 709 | 89.6 |
13C chemical shifts | 601 | 509 | 84.7 |
15N chemical shifts | 149 | 122 | 81.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 259 | 239 | 92.3 |
13C chemical shifts | 260 | 241 | 92.7 |
15N chemical shifts | 125 | 112 | 89.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 532 | 470 | 88.3 |
13C chemical shifts | 341 | 268 | 78.6 |
15N chemical shifts | 24 | 10 | 41.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 84 | 83 | 98.8 |
13C chemical shifts | 84 | 82 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 64 | 37 | 57.8 |
13C chemical shifts | 63 | 0 | 0.0 |
15N chemical shifts | 1 | 1 | 100.0 |