Solution structure of outer membrane protein H (OprH) from P. aeruginosa in DHPC micelles.
ADNFVGLTWG ETSNNIQKSK SLNRNLNSPN LDKVIDNTGT WGIRAGQQFE QGRYYATYEN ISDTSSGNKL RQQNLLGSYD AFLPIGDNNT KLFGGATLGL VKLEQDGKGF KRDSDVGYAA GLQAGILQEL SKNASIEGGY RYLRTNASTE MTPHGGNKLG SLDLHSSSQF YLGANYKFL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 43.1 % (878 of 2037) | 21.6 % (229 of 1058) | 63.4 % (491 of 774) | 77.1 % (158 of 205) |
Backbone | 76.0 % (812 of 1068) | 47.6 % (180 of 378) | 92.4 % (475 of 514) | 89.2 % (157 of 176) |
Sidechain | 18.3 % (206 of 1125) | 7.2 % (49 of 680) | 37.5 % (156 of 416) | 3.4 % (1 of 29) |
Aromatic | 0.0 % (0 of 174) | 0.0 % (0 of 87) | 0.0 % (0 of 85) | 0.0 % (0 of 2) |
Methyl | 18.0 % (31 of 172) | 12.8 % (11 of 86) | 23.3 % (20 of 86) |
1. entity
ADNFVGLTWG ETSNNIQKSK SLNRNLNSPN LDKVIDNTGT WGIRAGQQFE QGRYYATYEN ISDTSSGNKL RQQNLLGSYD AFLPIGDNNT KLFGGATLGL VKLEQDGKGF KRDSDVGYAA GLQAGILQEL SKNASIEGGY RYLRTNASTE MTPHGGNKLG SLDLHSSSQF YLGANYKFLSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
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 III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Bruker Avance III - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.1, Details 150 mM DHPC
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OprH | [U-13C; U-15N; U-2H] | 1.0 mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | potassium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 0.05 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17842_2lhf.nef |
Input source #2: Coordindates | 2lhf.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- ADNFVGLTWGETSNNIQKSKSLNRNLNSPNLDKVIDNTGTWGIRAGQQFEQGRYYATYENISDTSSGNKLRQQNLLGSYDAFLPIGDNNTKLFGGATLGL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ADNFVGLTWGETSNNIQKSKSLNRNLNSPNLDKVIDNTGTWGIRAGQQFEQGRYYATYENISDTSSGNKLRQQNLLGSYDAFLPIGDNNTKLFGGATLGL --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------110-------120-------130-------140-------150-------160-------170-------180 VKLEQDGKGFKRDSDVGYAAGLQAGILQELSKNASIEGGYRYLRTNASTEMTPHGGNKLGSLDLHSSSQFYLGANYKFL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VKLEQDGKGFKRDSDVGYAAGLQAGILQELSKNASIEGGYRYLRTNASTEMTPHGGNKLGSLDLHSSSQFYLGANYKFL -------110-------120-------130-------140-------150-------160-------170---------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 179 | 0 | 0 | 100.0 |
Content subtype: combined_17842_2lhf.nef
Assigned chemical shifts
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- ADNFVGLTWGETSNNIQKSKSLNRNLNSPNLDKVIDNTGTWGIRAGQQFEQGRYYATYENISDTSSGNKLRQQNLLGSYDAFLPIGDNNTKLFGGATLGL ||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||| ADNFVGLTWGETSNN....KSLNRNLNSPNLDKVIDNTGTWGIRAGQQFEQGRYYATYENISDTSSGN...QQNLLGSYDAFLPIGDNNTKLFGGATLGL ------110-------120-------130-------140-------150-------160-------170-------180 VKLEQDGKGFKRDSDVGYAAGLQAGILQELSKNASIEGGYRYLRTNASTEMTPHGGNKLGSLDLHSSSQFYLGANYKFL |||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||| |||||||||||||| VKLEQDGKGFKRDSDVGYAAGLQAGILQELSKNASIEGGYRYLRTNASTEMT..GGNKLGSLD..SSSQFYLGANYKFL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1058 | 155 | 14.7 |
13C chemical shifts | 774 | 475 | 61.4 |
15N chemical shifts | 212 | 156 | 73.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 378 | 155 | 41.0 |
13C chemical shifts | 358 | 335 | 93.6 |
15N chemical shifts | 176 | 156 | 88.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 680 | 0 | 0.0 |
13C chemical shifts | 416 | 140 | 33.7 |
15N chemical shifts | 36 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 87 | 0 | 0.0 |
13C chemical shifts | 87 | 11 | 12.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 87 | 0 | 0.0 |
13C chemical shifts | 85 | 0 | 0.0 |
15N chemical shifts | 2 | 0 | 0.0 |
Distance restraints
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- ADNFVGLTWGETSNNIQKSKSLNRNLNSPNLDKVIDNTGTWGIRAGQQFEQGRYYATYENISDTSSGNKLRQQNLLGSYDAFLPIGDNNTKLFGGATLGL ||||||||||||| |||||||||||||||||||||||||||||| || ||||||||||| |||||||||||||||| .DNFVGLTWGETSN................LDKVIDNTGTWGIRAGQQFEQGRYYATYEN.SD.........QNLLGSYDAFL.IGDNNTKLFGGATLGL -------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- ------110-------120-------130-------140-------150-------160-------170-------180 VKLEQDGKGFKRDSDVGYAAGLQAGILQELSKNASIEGGYRYLRTNASTEMTPHGGNKLGSLDLHSSSQFYLGANYKFL ||| || |||||||||||||||||| |||||||||||| || | |||||||||| VKL..DG......SDVGYAAGLQAGILQELS.NASIEGGYRYLR.NA...................S.QFYLGANYKF ------110-------120-------130-------140-------150-------160-------170---------
Dihedral angle restraints
-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100- ADNFVGLTWGETSNNIQKSKSLNRNLNSPNLDKVIDNTGTWGIRAGQQFEQGRYYATYENISDTSSGNKLRQQNLLGSYDAFLPIGDNNTKLFGGATLGL |||||||||||||||| |||||||||||||| |||||||| |||||| |||||||||||||||| |||||||||||| ADNFVGLTWGETSNNI......................GTWGIRAGQQFEQG..YATYENIS.TSSGNK.RQQNLLGSYDAFLPIG..NTKLFGGATLGL ------110-------120-------130-------140-------150-------160-------170-------180 VKLEQDGKGFKRDSDVGYAAGLQAGILQELSKNASIEGGYRYLRTNASTEMTPHGGNKLGSLDLHSSSQFYLGANYKFL |||||| |||| ||||||||||||||||||||||||||||||||| ||| ||| ||||||||||||||| VKLEQD..GFKR..DVGYAAGLQAGILQELSKNASIEGGYRYLRTNA...MTP......GSL..HSSSQFYLGANYKFL