SOLUTION STRUCTURE OF LYS37 ACETYLATED HUMAN SUMO1
MGSSHHHHHH SQDPMSDQEA KPSTEDLGDK KEGEYIKLKV IGQDSSEIHF XVKMTTHLKK LKESYCQRQG VPMNSLRFLF EGQRIADNHT PKELGMEEED VIEVYQEQTG G
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.4 % (1138 of 1287) | 89.1 % (605 of 679) | 87.2 % (429 of 492) | 89.7 % (104 of 116) |
Backbone | 88.3 % (576 of 652) | 90.2 % (203 of 225) | 86.6 % (278 of 321) | 89.6 % (95 of 106) |
Sidechain | 88.5 % (651 of 736) | 88.5 % (402 of 454) | 88.2 % (240 of 272) | 90.0 % (9 of 10) |
Aromatic | 66.7 % (60 of 90) | 66.7 % (30 of 45) | 66.7 % (30 of 45) | |
Methyl | 100.0 % (82 of 82) | 100.0 % (41 of 41) | 100.0 % (41 of 41) |
1. Small ubiquitin-related modifier 1
MGSSHHHHHH SQDPMSDQEA KPSTEDLGDK KEGEYIKLKV IGQDSSEIHF XVKMTTHLKK LKESYCQRQG VPMNSLRFLF EGQRIADNHT PKELGMEEED VIEVYQEQTG GSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | DTT | natural abundance | 2 mM | |
10 | EDTA | natural abundance | 0.1 mM | |
11 | SUMO1 K37Ac | [U-100% 15N] | protein | 1 mM |
12 | potassium chloride | natural abundance | salt | 100 mM |
13 | potassium phosphate | natural abundance | buffer | 10 mM |
14 | sodium azide | natural abundance | 0.001 % | |
15 | H2O | natural abundance | solvent | 90 % |
16 | D2O | [U-2H] | solvent | 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 |
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 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | DTT | natural abundance | 2 mM | |
10 | EDTA | natural abundance | 0.1 mM | |
11 | SUMO1 K37Ac | [U-100% 15N] | protein | 1 mM |
12 | potassium chloride | natural abundance | salt | 100 mM |
13 | potassium phosphate | natural abundance | buffer | 10 mM |
14 | sodium azide | natural abundance | 0.001 % | |
15 | H2O | natural abundance | solvent | 90 % |
16 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
26 | DTT | natural abundance | 2 mM | |
27 | EDTA | natural abundance | 0.1 mM | |
28 | SUMO1 K37Ac | natural abundance | protein | 1 mM |
29 | potassium chloride | natural abundance | salt | 100 mM |
30 | potassium phosphate | natural abundance | buffer | 10 mM |
31 | sodium azide | natural abundance | 0.001 % | |
32 | H2O | natural abundance | solvent | 90 % |
33 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 10 mg/mL Pf1 phage, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | DTT | natural abundance | 2 mM | |
18 | EDTA | natural abundance | 0.1 mM | |
19 | Pf1 phage | natural abundance | 10 mg/mL | |
20 | SUMO1 K37Ac | [U-100% 15N] | protein | 1 mM |
21 | potassium chloride | natural abundance | salt | 100 mM |
22 | potassium phosphate | natural abundance | buffer | 10 mM |
23 | sodium azide | natural abundance | 0.001 % | |
24 | H2O | natural abundance | solvent | 90 % |
25 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 (±0.1) K, pH 6.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] SUMO1 K37Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 2 mM | |
2 | EDTA | natural abundance | 0.1 mM | |
3 | SUMO1 K37Ac | [U-100% 13C; U-100% 15N] | protein | 1 mM |
4 | potassium chloride | natural abundance | salt | 100 mM |
5 | potassium phosphate | natural abundance | buffer | 10 mM |
6 | sodium azide | natural abundance | 0.001 % | |
7 | H2O | natural abundance | solvent | 90 % |
8 | D2O | [U-2H] | solvent | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_36000_5b7a.nef |
Input source #2: Coordindates | 5b7a.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 | True (see coodinates for details) |
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)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:50:PHE:C | 1:51:ALY:N | unknown | unknown | n/a |
1:51:ALY:C | 1:52:VAL:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 37 | ALY | N(6)-ACETYLLYSINE | Assigned chemical shifts, Coordinates |
Sequence alignments
----------------------10--------20--------30--------40--------50--------60--------70--------80------ MGSSHHHHHHSQDPMSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFXVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEED |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGSSHHHHHHSQDPMSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFXVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEED --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --90------- VIEVYQEQTGG ||||||||||| VIEVYQEQTGG -------110-
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 111 | 0 | 0 | 100.0 |
Content subtype: combined_36000_5b7a.nef
Assigned chemical shifts
----------------------10--------20--------30--------40--------50--------60--------70--------80------ MGSSHHHHHHSQDPMSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFXVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEED |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..............MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFXVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEED --90------- VIEVYQEQTGG ||||||||||| VIEVYQEQTGG
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
37 | ALY | HZ | 7.596 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 690 | 608 | 88.1 |
13C chemical shifts | 494 | 426 | 86.2 |
15N chemical shifts | 119 | 102 | 85.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 226 | 198 | 87.6 |
13C chemical shifts | 220 | 187 | 85.0 |
15N chemical shifts | 106 | 92 | 86.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 464 | 410 | 88.4 |
13C chemical shifts | 274 | 239 | 87.2 |
15N chemical shifts | 13 | 10 | 76.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 46 | 97.9 |
13C chemical shifts | 47 | 45 | 95.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 30 | 66.7 |
13C chemical shifts | 45 | 30 | 66.7 |
Covalent bonds
Distance restraints
----------------------10--------20--------30--------40--------50--------60--------70--------80------ MGSSHHHHHHSQDPMSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFXVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEED |||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| ..............MSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHF.VKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEED --90------- VIEVYQEQTGG ||||||||||| VIEVYQEQTGG
Dihedral angle restraints
----------------------10--------20--------30--------40--------50--------60--------70--------80------ MGSSHHHHHHSQDPMSDQEAKPSTEDLGDKKEGEYIKLKVIGQDSSEIHFXVKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEED |||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| ................................GEYIKLKVIGQDSSEIHF.VKMTTHLKKLKESYCQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEED ----------------------10--------20--------30--------40--------50--------60--------70--------80------ --90------- VIEVYQEQTGG ||||||| VIEVYQE --90---
RDC restraints