Structure of the tyrosine-O-sulfated C5a receptor N-terminus in complex with the immune evasive protein CHIPS.
NSGLPTTLGK LDERLRNYLK KGTKNSAQFE KMVILTENKG YYTVYLNTPL AEDRKNVELL GKMYKTYFFK KGESKSSYVI NGPGKTNEYA Y
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.3 % (1169 of 1324) | 96.8 % (672 of 694) | 78.0 % (401 of 514) | 82.8 % (96 of 116) |
Backbone | 86.1 % (565 of 656) | 96.9 % (219 of 226) | 79.9 % (259 of 324) | 82.1 % (87 of 106) |
Sidechain | 89.0 % (685 of 770) | 96.8 % (453 of 468) | 76.4 % (223 of 292) | 90.0 % (9 of 10) |
Aromatic | 73.6 % (78 of 106) | 90.6 % (48 of 53) | 56.6 % (30 of 53) | |
Methyl | 90.6 % (96 of 106) | 100.0 % (53 of 53) | 81.1 % (43 of 53) |
1. CHIPS protein
NSGLPTTLGK LDERLRNYLK KGTKNSAQFE KMVILTENKG YYTVYLNTPL AEDRKNVELL GKMYKTYFFK KGESKSSYVI NGPGKTNEYA Y2. C5aR(P7-28S) peptide
XTTPDXGHXD DKDTLDLNTP VDKXSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly [15N]-labelled CHIPS and unlabelled peptide C5aR(P7-28S). pH of the sample is buffered at pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.5 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 0.1 % | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly [15N]-labelled CHIPS and unlabelled peptide C5aR(P7-28S). pH of the sample is buffered at pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.5 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 0.1 % | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly [15N]-labelled CHIPS and unlabelled peptide C5aR(P7-28S). pH of the sample is buffered at pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.5 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 0.1 % | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz triple [1H,13C,15N] cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly [15N]-labelled CHIPS and unlabelled peptide C5aR(P7-28S). pH of the sample is buffered at pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.5 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 0.1 % | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz triple [1H,13C,15N] cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly [15N]-labelled CHIPS and unlabelled peptide C5aR(P7-28S). pH of the sample is buffered at pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.5 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 0.1 % | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly [15N]-labelled CHIPS and unlabelled peptide C5aR(P7-28S). pH of the sample is buffered at pH 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-99% 15N] | 0.5 mM | |
2 | entity_2 | natural abundance | 0.5 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 0.1 % | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz triple [1H,13C,15N] cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz triple [1H,13C,15N] cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Bruker Avance - 900 MHz triple [1H,13C,15N] cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Varian INOVA - 500 MHz triple [1H,13C,15N] probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1), Details Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity_1 | [U-99% 13C; U-99% 15N] | 1.0 mM | |
8 | entity_2 | natural abundance | 1.0 mM | |
9 | sodium phosphate | natural abundance | 20 mM | |
10 | sodium azide | natural abundance | 0.1 % | |
11 | H2O | natural abundance | 90 % | |
12 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15778_2k3u.nef |
Input source #2: Coordindates | 2k3u.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) |
---|---|---|---|---|
2:1:ACE:C | 2:2:THR:N | unknown | unknown | n/a |
2:5:ASP:C | 2:6:TYS:N | unknown | unknown | n/a |
2:6:TYS:C | 2:7:GLY:N | unknown | unknown | n/a |
2:8:HIS:C | 2:9:TYS:N | unknown | unknown | n/a |
2:9:TYS:C | 2:10:ASP:N | unknown | unknown | n/a |
2:23:LYS:C | 2:24:NH2:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 6 | ACE | ACETYL GROUP | Coordinates |
B | 11 | TYS | O-SULFO-L-TYROSINE | Assigned chemical shifts, Distance restraints, Coordinates |
B | 14 | TYS | O-SULFO-L-TYROSINE | Assigned chemical shifts, Distance restraints, Coordinates |
B | 29 | NH2 | AMINO GROUP | Coordinates |
Sequence alignments
--------40--------50--------60--------70--------80--------90-------100-------110-------120- NSGLPTTLGKLDERLRNYLKKGTKNSAQFEKMVILTENKGYYTVYLNTPLAEDRKNVELLGKMYKTYFFKKGESKSSYVINGPGKTNEYAY ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| NSGLPTTLGKLDERLRNYLKKGTKNSAQFEKMVILTENKGYYTVYLNTPLAEDRKNVELLGKMYKTYFFKKGESKSSYVINGPGKTNEYAY --------10--------20--------30--------40--------50--------60--------70--------80--------90-
---10--------20--------- XTTPDXGHXDDKDTLDLNTPVDKX |||||||||||||||||||||||| XTTPDXGHXDDKDTLDLNTPVDKX --------10--------20----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 91 | 0 | 0 | 100.0 |
B | B | 24 | 0 | 0 | 100.0 |
Content subtype: combined_15778_2k3u.nef
Assigned chemical shifts
--------40--------50--------60--------70--------80--------90-------100-------110-------120- NSGLPTTLGKLDERLRNYLKKGTKNSAQFEKMVILTENKGYYTVYLNTPLAEDRKNVELLGKMYKTYFFKKGESKSSYVINGPGKTNEYAY ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| NSGLPTTLGKLDERLRNYLKKGTKNSAQFEKMVILTENKGYYTVYLNTPLAEDRKNVELLGKMYKTYFFKKGESKSSYVINGPGKTNEYAY
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
31 | ASN | CG | 176.954 |
44 | ARG | HH21 | 6.742 |
44 | ARG | NH2 | 71.802 |
46 | ARG | HH11 | 6.587 |
46 | ARG | HH21 | 6.229 |
46 | ARG | NH2 | 71.535 |
46 | ARG | NH1 | 70.2 |
47 | ASN | CG | 176.045 |
53 | THR | HG1 | 3.62 |
55 | ASN | CG | 177.634 |
58 | GLN | CD | 179.597 |
68 | ASN | CG | 178.146 |
77 | ASN | CG | 177.423 |
84 | ARG | HH21 | 6.681 |
84 | ARG | NH2 | 69.95 |
86 | ASN | CG | 177.287 |
96 | THR | HG1 | 3.306 |
111 | ASN | CG | 176.534 |
117 | ASN | CG | 176.931 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 586 | 584 | 99.7 |
13C chemical shifts | 431 | 407 | 94.4 |
15N chemical shifts | 100 | 98 | 98.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 187 | 185 | 98.9 |
13C chemical shifts | 182 | 182 | 100.0 |
15N chemical shifts | 88 | 86 | 97.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 399 | 399 | 100.0 |
13C chemical shifts | 249 | 225 | 90.4 |
15N chemical shifts | 12 | 12 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 45 | 100.0 |
13C chemical shifts | 45 | 45 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 51 | 51 | 100.0 |
13C chemical shifts | 51 | 27 | 52.9 |
Covalent bonds
Distance restraints
--------40--------50--------60--------70--------80--------90-------100-------110-------120- NSGLPTTLGKLDERLRNYLKKGTKNSAQFEKMVILTENKGYYTVYLNTPLAEDRKNVELLGKMYKTYFFKKGESKSSYVINGPGKTNEYAY | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| N.GLPTTLGKLDERLRNYLKKGTKNSAQFEKMVILTENKGYYTVYLNTPLAEDRKNVELLGKMYKTYFFKKGESKSSYVINGPGKTNEYAY
---10--------20--------- XTTPDXGHXDDKDTLDLNTPVDKX |||||||||||||||||||||| .TTPDXGHXDDKDTLDLNTPVDK ---10--------20--------
---10--------20--------- XTTPDXGHXDDKDTLDLNTPVDKX |||||||||||||||| ..TPDXGHXDDKDTLDLN ---10--------20---
Dihedral angle restraints
--------40--------50--------60--------70--------80--------90-------100-------110-------120- NSGLPTTLGKLDERLRNYLKKGTKNSAQFEKMVILTENKGYYTVYLNTPLAEDRKNVELLGKMYKTYFFKKGESKSSYVINGPGKTNEYAY |||||||||||||||||||| ||||||||| |||||||||||||||||||| ||||||||||||||||||||||||||| ..GLPTTLGKLDERLRNYLKKG.......EKMVILTEN.GYYTVYLNTPLAEDRKNVEL.GKMYKTYFFKKGESKSSYVINGPGKTN --------40--------50--------60--------70--------80--------90-------100-------110-------