NMR Data for Solution NMR Structures of Protein PF2048.1
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 79.9 % (776 of 971) | 86.4 % (438 of 507) | 69.9 % (269 of 385) | 87.3 % (69 of 79) |
Backbone | 74.3 % (352 of 474) | 86.1 % (136 of 158) | 62.3 % (149 of 239) | 87.0 % (67 of 77) |
Sidechain | 85.8 % (494 of 576) | 86.5 % (302 of 349) | 84.4 % (190 of 225) | 100.0 % (2 of 2) |
Aromatic | 50.0 % (34 of 68) | 64.7 % (22 of 34) | 35.3 % (12 of 34) | |
Methyl | 98.0 % (98 of 100) | 98.0 % (49 of 50) | 98.0 % (49 of 50) |
1. entity 1
MAHHHHHHGS VVKEKLEKAL IEVRPYVEYY NELKALVSKI SSSVNDLEEA IVVLREEEKK ASEPFKTDIR ILLDFLESKPSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.8 mM [U-100% 13C; U-100% 15N] PF2048.1, 20 mM MES, 100 mM sodium chloride, 5 na Calcium chloride, 0.02 % sodium azide, 10 % DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PF2048.1 | [U-100% 13C; U-100% 15N] | 0.8 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | Calcium chloride | natural abundance | 5 na | |
5 | sodium azide | natural abundance | 0.02 % | |
6 | DSS | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30494_6e4j.nef |
Input source #2: Coordindates | 6e4j.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-- MAHHHHHHGSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MAHHHHHHGSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP --------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 | 80 | 0 | 0 | 100.0 |
Content subtype: combined_30494_6e4j.nef
Assigned chemical shifts
----------------10--------20--------30--------40--------50--------60--------70-- MAHHHHHHGSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ........GSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 507 | 450 | 88.8 |
13C chemical shifts | 385 | 263 | 68.3 |
15N chemical shifts | 82 | 70 | 85.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 158 | 140 | 88.6 |
13C chemical shifts | 160 | 72 | 45.0 |
15N chemical shifts | 77 | 67 | 87.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 349 | 310 | 88.8 |
13C chemical shifts | 225 | 191 | 84.9 |
15N chemical shifts | 5 | 3 | 60.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 51 | 49 | 96.1 |
13C chemical shifts | 51 | 49 | 96.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 34 | 22 | 64.7 |
13C chemical shifts | 34 | 12 | 35.3 |
Distance restraints
----------------10--------20--------30--------40--------50--------60--------70-- MAHHHHHHGSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ........GSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP
----------------10--------20--------30--------40--------50--------60--------70-- MAHHHHHHGSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP |||||||||||||| | || |||||||||| | || ||||||||| || | ||| |||||||| ..........VVKEKLEKALIEVR..V.YY..LKALVSKISS.V.DL.EAIVVLREE...AS...K.DIR.LLDFLESK ----------------10--------20--------30--------40--------50--------60--------70-
Dihedral angle restraints
----------------10--------20--------30--------40--------50--------60--------70-- MAHHHHHHGSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ........GSVVKEKLEKALIEVRPYVEYYNELKALVSKISSSVNDLEEAIVVLREEEKKASEPFKTDIRILLDFLESKP