Solution structure of IPI*
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 78.6 % (678 of 863) | 82.5 % (367 of 445) | 70.1 % (239 of 341) | 93.5 % (72 of 77) |
Backbone | 84.3 % (381 of 452) | 96.2 % (151 of 157) | 71.5 % (158 of 221) | 97.3 % (72 of 74) |
Sidechain | 75.8 % (364 of 480) | 75.0 % (216 of 288) | 78.3 % (148 of 189) | 0.0 % (0 of 3) |
Aromatic | 0.0 % (0 of 38) | 0.0 % (0 of 19) | 0.0 % (0 of 18) | 0.0 % (0 of 1) |
Methyl | 83.0 % (88 of 106) | 81.1 % (43 of 53) | 84.9 % (45 of 53) |
1. IP1*
ATLTSEVIKA NKGREGKPMI SLVDGEEIKG TVYLGDGWSA KKDGATIVIS PAEETALFKA KHISAAHLKI IAKNLLPressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
15C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.101329 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
13N | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
15C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.101329 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
13N | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
15C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.101329 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
13N | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Bruker DMX - 600 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Bruker DMX - 600 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Bruker DMX - 600 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Bruker DMX - 600 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Bruker DMX - 600 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Pressure 1 atm, Temperature 310 K, pH 4.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 500 mM | |
2 | sodium acetate | natural abundance | 20 mM | |
3 | D2O | 10 % | ||
4 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_15438_2jub.nef |
Input source #2: Coordindates | 2jub.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 | Error |
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------ ATLTSEVIKANKGREGKPMISLVDGEEIKGTVYLGDGWSAKKDGATIVISPAEETALFKAKHISAAHLKIIAKNLL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ATLTSEVIKANKGREGKPMISLVDGEEIKGTVYLGDGWSAKKDGATIVISPAEETALFKAKHISAAHLKIIAKNLL
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_15438_2jub.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70------ ATLTSEVIKANKGREGKPMISLVDGEEIKGTVYLGDGWSAKKDGATIVISPAEETALFKAKHISAAHLKIIAKNLL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ATLTSEVIKANKGREGKPMISLVDGEEIKGTVYLGDGWSAKKDGATIVISPAEETALFKAKHISAAHLKIIAKNLL
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
18 | PRO | N | 32.45 |
51 | PRO | N | 31.28 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 445 | 372 | 83.6 |
13C chemical shifts | 341 | 217 | 63.6 |
15N chemical shifts | 78 | 74 | 94.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 157 | 153 | 97.5 |
13C chemical shifts | 152 | 72 | 47.4 |
15N chemical shifts | 74 | 74 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 288 | 219 | 76.0 |
13C chemical shifts | 189 | 145 | 76.7 |
15N chemical shifts | 4 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 54 | 45 | 83.3 |
13C chemical shifts | 54 | 45 | 83.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 19 | 0 | 0.0 |
13C chemical shifts | 18 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70------ ATLTSEVIKANKGREGKPMISLVDGEEIKGTVYLGDGWSAKKDGATIVISPAEETALFKAKHISAAHLKIIAKNLL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ATLTSEVIKANKGREGKPMISLVDGEEIKGTVYLGDGWSAKKDGATIVISPAEETALFKAKHISAAHLKIIAKNLL
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70------ ATLTSEVIKANKGREGKPMISLVDGEEIKGTVYLGDGWSAKKDGATIVISPAEETALFKAKHISAAHLKIIAKNLL |||||||||| |||||| |||| ||| |||||| ||||||||||||||||||||||||||||||| .TLTSEVIKAN.....KPMISL..GEEI.GTV.....WSAKKD..TIVISPAEETALFKAKHISAAHLKIIAKNLL
RDC restraints
--------10--------20--------30--------40--------50--------60--------70------ ATLTSEVIKANKGREGKPMISLVDGEEIKGTVYLGDGWSAKKDGATIVISPAEETALFKAKHISAAHLKIIAKNLL ||| | ||| | || | | || |||| | | |||| || |||||| | ||| | || .TLT.E..KAN.G.EG...I.L...EE.KGTV...D.W.AKKD.AT......EETALF..K..SAA..K.....LL