Solution structure of UBA domain of XIAP
GSAMADIGSE FEKTPSLTRR IDDTIFQNPM VQEAIRMGFS FKDIKKIMEE KIQISGSNYK SLEVLVADLV NAQKDSMQDE SSQTSLQKEI STEEQLRRLQ EEKL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.8 % (1195 of 1234) | 97.2 % (634 of 652) | 96.8 % (453 of 468) | 94.7 % (108 of 114) |
Backbone | 98.9 % (613 of 620) | 98.1 % (206 of 210) | 99.7 % (307 of 308) | 98.0 % (100 of 102) |
Sidechain | 95.5 % (682 of 714) | 96.8 % (428 of 442) | 94.6 % (246 of 260) | 66.7 % (8 of 12) |
Aromatic | 70.8 % (34 of 48) | 100.0 % (24 of 24) | 41.7 % (10 of 24) | |
Methyl | 100.0 % (104 of 104) | 100.0 % (52 of 52) | 100.0 % (52 of 52) |
1. UBA
GSAMADIGSE FEKTPSLTRR IDDTIFQNPM VQEAIRMGFS FKDIKKIMEE KIQISGSNYK SLEVLVADLV NAQKDSMQDE SSQTSLQKEI STEEQLRRLQ EEKLSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
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 - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bis-TRIS | natural abundance | 20 mM | |
2 | sodium chloride | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | PMSF | natural abundance | 1 mM | |
5 | UBA | [U-99% 13C; U-99% 15N] | 0.5 mM | |
6 | D2O | natural abundance | 10 % | |
7 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_16478_2kna.nef |
Input source #2: Coordindates | 2kna.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 GSAMADIGSEFEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSAMADIGSEFEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQ ---- EEKL |||| EEKL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 104 | 0 | 0 | 100.0 |
Content subtype: combined_16478_2kna.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSAMADIGSEFEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSAMADIGSEFEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQ ---- EEKL |||| EEKL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 652 | 638 | 97.9 |
13C chemical shifts | 468 | 445 | 95.1 |
15N chemical shifts | 119 | 109 | 91.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 210 | 208 | 99.0 |
13C chemical shifts | 208 | 207 | 99.5 |
15N chemical shifts | 102 | 100 | 98.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 442 | 430 | 97.3 |
13C chemical shifts | 260 | 238 | 91.5 |
15N chemical shifts | 17 | 9 | 52.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 57 | 100.0 |
13C chemical shifts | 57 | 57 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 24 | 24 | 100.0 |
13C chemical shifts | 24 | 2 | 8.3 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSAMADIGSEFEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQ ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SAMADIGSEFEKTPSLTRRIDDTIFQNPMVQEAIRMGFSFKDIKKIMEEKIQISGSNYKSLEVLVADLVNAQKDSMQDESSQTSLQKEISTEEQLRRLQ ---- EEKL |||| EEKL