NMR solution structure of the two domain PPIase SlpA from Escherichia coli
MSESVQSNSA VLVHFTLKLD DGTTAESTRN NGKPALFRLG DASLSEGLEQ HLLGLKVGDK TTFSLEPDAA FGVPSPDLIQ YFSRREFMDA GEPEIGAIML FTAMDGSEMP GVIREINGDS ITVDFNHPLA GQTVHFDIEV LEIDPALE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.8 % (1462 of 1647) | 97.3 % (823 of 846) | 75.5 % (492 of 652) | 98.7 % (147 of 149) |
Backbone | 84.2 % (734 of 872) | 97.0 % (292 of 301) | 70.5 % (304 of 431) | 98.6 % (138 of 140) |
Sidechain | 94.6 % (861 of 910) | 97.4 % (531 of 545) | 90.2 % (321 of 356) | 100.0 % (9 of 9) |
Aromatic | 81.6 % (93 of 114) | 100.0 % (57 of 57) | 63.2 % (36 of 57) | |
Methyl | 96.5 % (166 of 172) | 95.3 % (82 of 86) | 97.7 % (84 of 86) |
1. PPIase SlpA
MSESVQSNSA VLVHFTLKLD DGTTAESTRN NGKPALFRLG DASLSEGLEQ HLLGLKVGDK TTFSLEPDAA FGVPSPDLIQ YFSRREFMDA GEPEIGAIML FTAMDGSEMP GVIREINGDS ITVDFNHPLA GQTVHFDIEV LEIDPALESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 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 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase_SlpA | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | potassium phosphate | natural abundance | 100 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts | combined_18904_2m2a.nef |
Input source #2: Coordindates | 2m2a.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 | Error |
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 MSESVQSNSAVLVHFTLKLDDGTTAESTRNNGKPALFRLGDASLSEGLEQHLLGLKVGDKTTFSLEPDAAFGVPSPDLIQYFSRREFMDAGEPEIGAIML |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSESVQSNSAVLVHFTLKLDDGTTAESTRNNGKPALFRLGDASLSEGLEQHLLGLKVGDKTTFSLEPDAAFGVPSPDLIQYFSRREFMDAGEPEIGAIML -------110-------120-------130-------140-------- FTAMDGSEMPGVIREINGDSITVDFNHPLAGQTVHFDIEVLEIDPALE |||||||||||||||||||||||||||||||||||||||||||||||| FTAMDGSEMPGVIREINGDSITVDFNHPLAGQTVHFDIEVLEIDPALE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 148 | 0 | 0 | 100.0 |
Content subtype: combined_18904_2m2a.nef
# | Content subtype | Saveframe | Status | # of rows | Experiment type | Sequence coverage (%) |
---|---|---|---|---|---|---|
1 | Assigned chemical shifts | assigned_chem_shift_list_1 | Warning | 1465 | 99.3 (chain: A, length: 148) |
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSESVQSNSAVLVHFTLKLDDGTTAESTRNNGKPALFRLGDASLSEGLEQHLLGLKVGDKTTFSLEPDAAFGVPSPDLIQYFSRREFMDAGEPEIGAIML ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SESVQSNSAVLVHFTLKLDDGTTAESTRNNGKPALFRLGDASLSEGLEQHLLGLKVGDKTTFSLEPDAAFGVPSPDLIQYFSRREFMDAGEPEIGAIML -------110-------120-------130-------140-------- FTAMDGSEMPGVIREINGDSITVDFNHPLAGQTVHFDIEVLEIDPALE |||||||||||||||||||||||||||||||||||||||||||||||| FTAMDGSEMPGVIREINGDSITVDFNHPLAGQTVHFDIEVLEIDPALE
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
18 | LYS | HZ1 | 7.869 |
18 | LYS | HZ2 | 7.869 |
18 | LYS | HZ3 | 7.869 |
33 | LYS | HZ1 | 6.957 |
33 | LYS | HZ2 | 6.957 |
33 | LYS | HZ3 | 6.957 |
56 | LYS | HZ1 | 6.741 |
56 | LYS | HZ2 | 6.741 |
56 | LYS | HZ3 | 6.741 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 846 | 839 | 99.2 |
13C chemical shifts | 652 | 466 | 71.5 |
15N chemical shifts | 154 | 151 | 98.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 301 | 299 | 99.3 |
13C chemical shifts | 296 | 146 | 49.3 |
15N chemical shifts | 140 | 137 | 97.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 545 | 540 | 99.1 |
13C chemical shifts | 356 | 320 | 89.9 |
15N chemical shifts | 14 | 14 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 91 | 90 | 98.9 |
13C chemical shifts | 91 | 90 | 98.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 57 | 100.0 |
13C chemical shifts | 57 | 34 | 59.6 |