Three-State Ensemble obtained from eNOEs of the Third Immunoglobulin Binding Domain of Protein G (GB3)
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.1 % (552 of 634) | 95.7 % (309 of 323) | 75.9 % (189 of 249) | 87.1 % (54 of 62) |
Backbone | 81.8 % (275 of 336) | 94.8 % (110 of 116) | 67.7 % (111 of 164) | 96.4 % (54 of 56) |
Sidechain | 93.7 % (328 of 350) | 96.1 % (199 of 207) | 94.2 % (129 of 137) | 0.0 % (0 of 6) |
Aromatic | 98.2 % (55 of 56) | 100.0 % (28 of 28) | 100.0 % (27 of 27) | 0.0 % (0 of 1) |
Methyl | 95.3 % (61 of 64) | 90.6 % (29 of 32) | 100.0 % (32 of 32) |
1. GB3
MQYKLVINGK TLKGETTTKA VDAETAEKAF KQYANDNGVD GVWTYDDATK TFTVTESolvent system 97% H2O/3% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 350 ul, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | GB3 | [U-95% 13C; U-95% 15N] | 4 mM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.5 mg/mL | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | H2O | natural abundance | 97 % | |
6 | D2O | natural abundance | 3 % |
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 - 700 MHz
State isotropic, Solvent system 97% H2O/3% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 350 ul, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | GB3 | [U-95% 13C; U-95% 15N] | 4 mM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.5 mg/mL | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | H2O | natural abundance | 97 % | |
6 | D2O | natural abundance | 3 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 97% H2O/3% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 350 ul, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | GB3 | [U-95% 13C; U-95% 15N] | 4 mM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.5 mg/mL | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | H2O | natural abundance | 97 % | |
6 | D2O | natural abundance | 3 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 97% H2O/3% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 350 ul, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | GB3 | [U-95% 13C; U-95% 15N] | 4 mM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.5 mg/mL | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | H2O | natural abundance | 97 % | |
6 | D2O | natural abundance | 3 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_18531_2lum.nef |
Input source #2: Coordindates | 2lum.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------ MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE |||||||||||||||||||||||||||||||||||||||||||||||||||||||| MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 56 | 0 | 0 | 100.0 |
Content subtype: combined_18531_2lum.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50------ MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE |||||||||||||||||||||||||||||||||||||||||||||||||||||||| MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 323 | 321 | 99.4 |
13C chemical shifts | 249 | 185 | 74.3 |
15N chemical shifts | 62 | 54 | 87.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 116 | 115 | 99.1 |
13C chemical shifts | 112 | 56 | 50.0 |
15N chemical shifts | 56 | 54 | 96.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 207 | 206 | 99.5 |
13C chemical shifts | 137 | 129 | 94.2 |
15N chemical shifts | 6 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 33 | 32 | 97.0 |
13C chemical shifts | 33 | 32 | 97.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 28 | 100.0 |
13C chemical shifts | 27 | 27 | 100.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50------ MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE ||||||||||||||||||||||||||||||||||||||||||||||||||||||| .QYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE
--------10--------20--------30--------40--------50------ MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE ||||||||||||||||||||||||||||||||||||||||||||||||||||||| .QYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE
Dihedral angle restraints
--------10--------20--------30--------40--------50------ MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE ||||||||||||||| ||||||||||||||||| |||||||| |||| ...KLVINGKTLKGETTT..VDAETAEKAFKQYANDN.....WTYDDATK..TVTE
RDC restraints
--------10--------20--------30--------40--------50------ MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE |||||||||||||||||||||||| |||||||||||| ||||||||||||||| ..YKLVINGKTLKGETTTKAVDAETA.KAFKQYANDNGV..VWTYDDATKTFTVTE