monophosphorylated (747pY) beta3 integrin cytoplasmic tail under membrane mimetic conditions
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 72.2 % (553 of 766) | 72.6 % (289 of 398) | 71.0 % (213 of 300) | 75.0 % (51 of 68) |
Backbone | 72.4 % (284 of 392) | 72.4 % (97 of 134) | 72.2 % (140 of 194) | 73.4 % (47 of 64) |
Sidechain | 72.5 % (316 of 436) | 72.7 % (192 of 264) | 71.4 % (120 of 168) | 100.0 % (4 of 4) |
Aromatic | 53.7 % (44 of 82) | 53.7 % (22 of 41) | 52.5 % (21 of 40) | 100.0 % (1 of 1) |
Methyl | 83.9 % (47 of 56) | 85.7 % (24 of 28) | 82.1 % (23 of 28) |
1. entity
GSSHHHHHHS SGLVPRGSHM KLLITIHDRK EFAKFEEERA RAKWDTANNP LXKEATSTFT NITYRGTSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | DPC | [U-100% 2H] | 150.0 ~ 300.0 mM | |
3 | DSS | natural abundance | 1 mM | |
4 | sodium phosphate | natural abundance | 20 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
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 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | DPC | [U-100% 2H] | 150.0 ~ 300.0 mM | |
3 | DSS | natural abundance | 1 mM | |
4 | sodium phosphate | natural abundance | 20 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | DPC | [U-100% 2H] | 150.0 ~ 300.0 mM | |
3 | DSS | natural abundance | 1 mM | |
4 | sodium phosphate | natural abundance | 20 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | DPC | [U-100% 2H] | 150.0 ~ 300.0 mM | |
3 | DSS | natural abundance | 1 mM | |
4 | sodium phosphate | natural abundance | 20 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | DPC | [U-100% 2H] | 150.0 ~ 300.0 mM | |
3 | DSS | natural abundance | 1 mM | |
4 | sodium phosphate | natural abundance | 20 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | DPC | [U-100% 2H] | 150.0 ~ 300.0 mM | |
3 | DSS | natural abundance | 1 mM | |
4 | sodium phosphate | natural abundance | 20 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | DPC | [U-100% 2H] | 150.0 ~ 300.0 mM | |
3 | DSS | natural abundance | 1 mM | |
4 | sodium phosphate | natural abundance | 20 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.4 mM | |
2 | DPC | [U-100% 2H] | 150.0 ~ 300.0 mM | |
3 | DSS | natural abundance | 1 mM | |
4 | sodium phosphate | natural abundance | 20 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17930_2ljd.nef |
Input source #2: Coordindates | 2ljd.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) |
---|---|---|---|---|
1:51:LEU:C | 1:52:PTR:N | unknown | unknown | n/a |
1:52:PTR:C | 1:53:LYS:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 747 | PTR | O-PHOSPHOTYROSINE | Assigned chemical shifts, Distance restraints, Coordinates |
Sequence alignments
--700-------710-------720-------730-------740-------750-------760-- GSSHHHHHHSSGLVPRGSHMKLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITYRGT ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSSHHHHHHSSGLVPRGSHMKLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITYRGT --------10--------20--------30--------40--------50--------60-------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 67 | 0 | 0 | 100.0 |
Content subtype: combined_17930_2ljd.nef
Assigned chemical shifts
--700-------710-------720-------730-------740-------750-------760-- GSSHHHHHHSSGLVPRGSHMKLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITYRGT ||||||||||||||||||||||||||||||||||||||||||||||| ....................KLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITYRGT
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 406 | 283 | 69.7 |
13C chemical shifts | 307 | 212 | 69.1 |
15N chemical shifts | 74 | 50 | 67.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 136 | 94 | 69.1 |
13C chemical shifts | 134 | 91 | 67.9 |
15N chemical shifts | 65 | 46 | 70.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 270 | 189 | 70.0 |
13C chemical shifts | 173 | 121 | 69.9 |
15N chemical shifts | 9 | 4 | 44.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 29 | 24 | 82.8 |
13C chemical shifts | 29 | 23 | 79.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 26 | 57.8 |
13C chemical shifts | 44 | 25 | 56.8 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--700-------710-------720-------730-------740-------750-------760-- GSSHHHHHHSSGLVPRGSHMKLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITYRGT ||||||||||||||||||||||||||||||||||||||||||||||| ....................KLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITYRGT
Dihedral angle restraints
--700-------710-------720-------730-------740-------750-------760-- GSSHHHHHHSSGLVPRGSHMKLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITYRGT ||||||||||||||||||||||| ||||| ||||||| ....................KLLITIHDRKEFAKFEEERARAK.DTANN...KEATSTF --700-------710-------720-------730-------740-------750----