Backbone fold of Human Small Ubiquitin like Modifier protein-1 (SUMO-1) based on Prot3D-NMR approach.
MSDQEAKPST EDLGDKKEGE YIKLKVIGQD SSEIHFKVKM TTHLKKLKES YCQRQGVPMN SLRFLFEGQR IADNHTPKEL GMEEEDVIEV YQEQTGG
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 78.0 % (901 of 1155) | 69.3 % (424 of 612) | 87.0 % (383 of 440) | 91.3 % (94 of 103) |
Backbone | 96.9 % (558 of 576) | 94.5 % (188 of 199) | 97.9 % (277 of 283) | 98.9 % (93 of 94) |
Sidechain | 64.7 % (432 of 668) | 57.1 % (236 of 413) | 79.3 % (195 of 246) | 11.1 % (1 of 9) |
Aromatic | 3.0 % (2 of 66) | 6.1 % (2 of 33) | 0.0 % (0 of 33) | |
Methyl | 74.4 % (61 of 82) | 63.4 % (26 of 41) | 85.4 % (35 of 41) |
1. entity
MSDQEAKPST EDLGDKKEGE YIKLKVIGQD SSEIHFKVKM TTHLKKLKES YCQRQGVPMN SLRFLFEGQR IADNHTPKEL GMEEEDVIEV YQEQTGGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1mM 13C-15N labelled protein Sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.9 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 200 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 6.5, Details 1mM 13C-15N labelled protein Sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.9 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1mM 13C-15N labelled protein Sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.9 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1mM 13C-15N labelled protein Sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.9 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1mM 13C-15N labelled protein Sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.9 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1mM 13C-15N labelled protein Sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.9 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1mM 13C-15N labelled protein Sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.9 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 200 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1mM 13C-15N labelled protein Sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.9 (±0.1) mM | |
2 | sodium phosphate | natural abundance | 200 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25299_2mw5.nef |
Input source #2: Coordindates | 2mw5.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--------80--------90-------100 MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 97 | 0 | 0 | 100.0 |
Content subtype: combined_25299_2mw5.nef
Assigned chemical shifts
-----10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
49 | LYS | HZ1 | 7.016 |
49 | LYS | HZ2 | 7.016 |
49 | LYS | HZ3 | 7.016 |
79 | THR | HG1 | 5.782 |
80 | PRO | N | 119.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 612 | 393 | 64.2 |
13C chemical shifts | 440 | 383 | 87.0 |
15N chemical shifts | 106 | 93 | 87.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 199 | 187 | 94.0 |
13C chemical shifts | 194 | 188 | 96.9 |
15N chemical shifts | 94 | 93 | 98.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 413 | 206 | 49.9 |
13C chemical shifts | 246 | 195 | 79.3 |
15N chemical shifts | 12 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 21 | 46.7 |
13C chemical shifts | 45 | 37 | 82.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 33 | 0 | 0.0 |
13C chemical shifts | 33 | 0 | 0.0 |
Distance restraints
-----10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG
Dihedral angle restraints
-----10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTGG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...................EYIKLKVIGQDSSEIHFKVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQE -----10--------20--------30--------40--------50--------60--------70--------80--------90------