Solution NMR Structure of Salmonella typhimurium LT2 Secreted Protein STM0082: Northeast Structural Genomics Consortium Target StR109
MKKRIIAAAL LATVASFSTL AAEQVSKQEI SHFKLVKVGT INVSQSGGQI SSPSDLREKL SELADAKGGK YYHIIAAREH GPNFEAVAEV YNDATKLEHH HHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 74.8 % (885 of 1183) | 75.7 % (461 of 609) | 72.3 % (336 of 465) | 80.7 % (88 of 109) |
Backbone | 79.0 % (490 of 620) | 79.7 % (169 of 212) | 78.4 % (240 of 306) | 79.4 % (81 of 102) |
Sidechain | 71.4 % (472 of 661) | 73.6 % (292 of 397) | 67.3 % (173 of 257) | 100.0 % (7 of 7) |
Aromatic | 24.4 % (22 of 90) | 31.1 % (14 of 45) | 17.8 % (8 of 45) | |
Methyl | 73.4 % (91 of 124) | 74.2 % (46 of 62) | 72.6 % (45 of 62) |
1. StR109 subunit
MKKRIIAAAL LATVASFSTL AAEQVSKQEI SHFKLVKVGT INVSQSGGQI SSPSDLREKL SELADAKGGK YYHIIAAREH GPNFEAVAEV YNDATKLEHH HHHHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 5% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | StR109 subunit | [U-5% 13C; U-100% 15N] | 1.8 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DTT | natural abundance | 100 mM | |
10 | CaCl2 | natural abundance | 5 mM | |
11 | MES | natural abundance | 20 mM | |
12 | sodium azide | natural abundance | 0.02 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details [U-100% N15; U-100% C13] / natural abundance mixture
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.2 mM | |
14 | StR109 subunit | natural abundance | 1.2 mM | |
15 | sodium chloride | natural abundance | 100 mM | |
16 | DTT | natural abundance | 100 mM | |
17 | CaCl2 | natural abundance | 5 mM | |
18 | MES | natural abundance | 20 mM | |
19 | sodium azide | natural abundance | 0.02 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 100% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.38 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | MES | natural abundance | 20 mM | |
6 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details [U-100% N15; U-100% C13] / natural abundance mixture
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | StR109 subunit | [U-100% 13C; U-100% 15N] | 1.2 mM | |
14 | StR109 subunit | natural abundance | 1.2 mM | |
15 | sodium chloride | natural abundance | 100 mM | |
16 | DTT | natural abundance | 100 mM | |
17 | CaCl2 | natural abundance | 5 mM | |
18 | MES | natural abundance | 20 mM | |
19 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 5% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | StR109 subunit | [U-5% 13C; U-100% 15N] | 1.8 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DTT | natural abundance | 100 mM | |
10 | CaCl2 | natural abundance | 5 mM | |
11 | MES | natural abundance | 20 mM | |
12 | sodium azide | natural abundance | 0.02 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.1), Details 100% N15; 5% C13
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | StR109 subunit | [U-5% 13C; U-100% 15N] | 1.8 mM | |
8 | sodium chloride | natural abundance | 100 mM | |
9 | DTT | natural abundance | 100 mM | |
10 | CaCl2 | natural abundance | 5 mM | |
11 | MES | natural abundance | 20 mM | |
12 | sodium azide | natural abundance | 0.02 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15090_2ma8.nef |
Input source #2: Coordindates | 2ma8.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
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH --------10--------20--------30--------40--------50--------60--------70--------80---
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH --------10--------20--------30--------40--------50--------60--------70--------80---
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 83 | 0 | 0 | 100.0 |
B | B | 83 | 0 | 0 | 100.0 |
Content subtype: combined_15090_2ma8.nef
Assigned chemical shifts
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHH -------30--------40--------50--------60--------70--------80--------90-------100
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
57 | ARG | HH11 | 7.009 |
57 | ARG | HH12 | 7.009 |
57 | ARG | CZ | 159.834 |
57 | ARG | NH1 | 71.709 |
78 | ARG | CZ | 159.303 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 490 | 454 | 92.7 |
13C chemical shifts | 368 | 324 | 88.0 |
15N chemical shifts | 90 | 85 | 94.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 170 | 161 | 94.7 |
13C chemical shifts | 166 | 155 | 93.4 |
15N chemical shifts | 81 | 76 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 320 | 293 | 91.6 |
13C chemical shifts | 202 | 169 | 83.7 |
15N chemical shifts | 9 | 9 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 42 | 42 | 100.0 |
13C chemical shifts | 42 | 42 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 40 | 21 | 52.5 |
13C chemical shifts | 40 | 11 | 27.5 |
Distance restraints
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLE -------30--------40--------50--------60--------70--------80--------90--------
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLE -------30--------40--------50--------60--------70--------80--------90--------
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH | || || |||| || | | || ||||||||||||| ||||| || | | | |||||||| .E.VS..EI..FKLV.VG.I.V........SP.DLREKLSELADAK.GKYYH.IA.R.H..N.EAVAEVYN -------30--------40--------50--------60--------70--------80--------90--
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH | || || |||| || | | || ||||||||||||| ||||| || | | | |||||||| .E.VS..EI..FKLV.VG.I.V........SP.DLREKLSELADAK.GKYYH.IA.R.H..N.EAVAEVYN -------30--------40--------50--------60--------70--------80--------90--
Dihedral angle restraints
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH ||||||||||||||||||||||||| ||||||||||||||| |||||| |||||||||||||||| AEQVSKQEISHFKLVKVGTINVSQS......PSDLREKLSELADAK..KYYHII..REHGPNFEAVAEVYND -------30--------40--------50--------60--------70--------80--------90---
-------30--------40--------50--------60--------70--------80--------90-------100---- AEQVSKQEISHFKLVKVGTINVSQSGGQISSPSDLREKLSELADAKGGKYYHIIAAREHGPNFEAVAEVYNDATKLEHHHHHH ||||||||||||||||||||||||| ||||||||||||||| |||||| |||||||||||||||| AEQVSKQEISHFKLVKVGTINVSQS......PSDLREKLSELADAK..KYYHII..REHGPNFEAVAEVYND -------30--------40--------50--------60--------70--------80--------90---