Solution structure of Aquifex aeolicus Aq1974
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.0 % (954 of 1096) | 85.5 % (495 of 579) | 91.4 % (382 of 418) | 77.8 % (77 of 99) |
Backbone | 89.8 % (458 of 510) | 87.4 % (152 of 174) | 92.1 % (233 of 253) | 88.0 % (73 of 83) |
Sidechain | 85.8 % (572 of 667) | 84.7 % (343 of 405) | 91.5 % (225 of 246) | 25.0 % (4 of 16) |
Aromatic | 93.7 % (118 of 126) | 93.7 % (59 of 63) | 96.5 % (55 of 57) | 66.7 % (4 of 6) |
Methyl | 92.5 % (74 of 80) | 95.0 % (38 of 40) | 90.0 % (36 of 40) |
1. entity 1
GSEEKEEKKV RELTPQELEL FKRAMGITPH NYWQWASRTN NFKLLTDGEW VWVEGYEEHI GKQLPLNQAR AWSWEFIKNR LKELNLSolvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Bruker AvanceIII HD - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 308 K, pH 7.4, Details 332 uM [U-100% 13C; U-100% 15N] Aq_1974, 20 mM sodium phosphate, 150 mM sodium chloride, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Aq_1974 | [U-100% 13C; U-100% 15N] | 332 uM | |
2 | sodium chloride | natural abundance | 150 mM | |
3 | sodium phosphate | natural abundance | 20 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30154_5syq.nef |
Input source #2: Coordindates | 5syq.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-------110---- GSEEKEEKKVRELTPQELELFKRAMGITPHNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLPLNQARAWSWEFIKNRLKELNL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSEEKEEKKVRELTPQELELFKRAMGITPHNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLPLNQARAWSWEFIKNRLKELNL --------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 | 86 | 0 | 0 | 100.0 |
Content subtype: combined_30154_5syq.nef
Assigned chemical shifts
-30-------40--------50--------60--------70--------80--------90-------100-------110---- GSEEKEEKKVRELTPQELELFKRAMGITPHNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLPLNQARAWSWEFIKNRLKELNL ||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||| |||||||||||||||||||| ...EKEEKKVRELTPQELELFKRAMGIT.HNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLP.NQARAWSWEFIKNRLKELNL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 579 | 509 | 87.9 |
13C chemical shifts | 418 | 385 | 92.1 |
15N chemical shifts | 104 | 77 | 74.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 174 | 158 | 90.8 |
13C chemical shifts | 172 | 159 | 92.4 |
15N chemical shifts | 83 | 73 | 88.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 405 | 351 | 86.7 |
13C chemical shifts | 246 | 226 | 91.9 |
15N chemical shifts | 21 | 4 | 19.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 41 | 39 | 95.1 |
13C chemical shifts | 41 | 37 | 90.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 63 | 59 | 93.7 |
13C chemical shifts | 57 | 55 | 96.5 |
15N chemical shifts | 6 | 4 | 66.7 |
Distance restraints
-30-------40--------50--------60--------70--------80--------90-------100-------110---- GSEEKEEKKVRELTPQELELFKRAMGITPHNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLPLNQARAWSWEFIKNRLKELNL |||||||||||||||||||| ||||||||||||||||||||||||||||||| ||| ||||||||||||||||| | ........KVRELTPQELELFKRAMGIT.HNYWQWASRTNNFKLLTDGEWVWVEGYEEHI.KQL...QARAWSWEFIKNRLKEL.L
Dihedral angle restraints
-30-------40--------50--------60--------70--------80--------90-------100-------110---- GSEEKEEKKVRELTPQELELFKRAMGITPHNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLPLNQARAWSWEFIKNRLKELNL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ........KVRELTPQELELFKRAMGITPHNYWQWASRTNNFKLLTDGEWVWVEGYEEHIGKQLPLNQARAWSWEFIKNRLKELN -30-------40--------50--------60--------70--------80--------90-------100-------110---