Solution structure of V26A mutant of Ubiquitin at pH 6.0
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 77.9 % (705 of 905) | 68.9 % (328 of 476) | 88.2 % (307 of 348) | 86.4 % (70 of 81) |
Backbone | 93.1 % (419 of 450) | 89.0 % (138 of 155) | 95.0 % (211 of 222) | 95.9 % (70 of 73) |
Sidechain | 67.6 % (355 of 525) | 59.2 % (190 of 321) | 84.2 % (165 of 196) | 0.0 % (0 of 8) |
Aromatic | 0.0 % (0 of 32) | 0.0 % (0 of 16) | 0.0 % (0 of 16) | |
Methyl | 86.5 % (83 of 96) | 85.4 % (41 of 48) | 87.5 % (42 of 48) |
1. entity
MQIFVKTLTG KTITLEVEPS DTIENAKAKI QDKEGIPPDQ QRLIFAGKQL EDGRTLSDYN IQKESTLHLV LRLRGGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | 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 |
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 Bruker Avance III HD
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance III HD
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance III HD
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance III HD
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance III HD
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance III HD
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance III HD
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz Bruker Avance III HD
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ubiquitin | [U-13C; U-15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25972_2nbd.nef |
Input source #2: Coordindates | 2nbd.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------ MQIFVKTLTGKTITLEVEPSDTIENAKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MQIFVKTLTGKTITLEVEPSDTIENAKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 76 | 0 | 0 | 100.0 |
Content subtype: combined_25972_2nbd.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70------ MQIFVKTLTGKTITLEVEPSDTIENAKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG |||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||| MQIFVKTLTGKTITLEVEPSDTIENAKAKIQDKEGI.PDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 476 | 320 | 67.2 |
13C chemical shifts | 348 | 305 | 87.6 |
15N chemical shifts | 85 | 70 | 82.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 155 | 137 | 88.4 |
13C chemical shifts | 152 | 141 | 92.8 |
15N chemical shifts | 73 | 70 | 95.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 321 | 183 | 57.0 |
13C chemical shifts | 196 | 164 | 83.7 |
15N chemical shifts | 12 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 42 | 85.7 |
13C chemical shifts | 49 | 42 | 85.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 16 | 0 | 0.0 |
13C chemical shifts | 16 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70------ MQIFVKTLTGKTITLEVEPSDTIENAKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MQIFVKTLTGKTITLEVEPSDTIENAKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRG --------10--------20--------30--------40--------50--------60--------70-----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70------ MQIFVKTLTGKTITLEVEPSDTIENAKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGG ||||||||||||||||||||||||||||||||||| |||||||| ||||||||||||||||||||||||||||| .QIFVKTLTGKTITLEVEPSDTIENAKAKIQDKEGI.PDQQRLIF.GKQLEDGRTLSDYNIQKESTLHLVLRLRG --------10--------20--------30--------40--------50--------60--------70-----