NMR structures of human apoptotic protein tBid in LPPG micelle
GNRSSHSRLG RIEADSESQE DIIRNIARHL AQVGDSMDRS IPPGLVNGLA LQLRNTSRSE EDRNRDLATA LEQLLQAYPR DMEKEKTMLV LALLLAKKVA SHTPSLLRDV FHTTVNFINQ NLRTYVRSLA RNGMD
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.4 % (1433 of 1551) | 90.8 % (737 of 812) | 95.8 % (568 of 593) | 87.7 % (128 of 146) |
Backbone | 95.5 % (766 of 802) | 94.9 % (258 of 272) | 95.7 % (382 of 399) | 96.2 % (126 of 131) |
Sidechain | 90.3 % (793 of 878) | 88.7 % (479 of 540) | 96.6 % (312 of 323) | 13.3 % (2 of 15) |
Aromatic | 76.9 % (40 of 52) | 76.9 % (20 of 26) | 76.9 % (20 of 26) | |
Methyl | 100.0 % (164 of 164) | 100.0 % (82 of 82) | 100.0 % (82 of 82) |
1. entity
GNRSSHSRLG RIEADSESQE DIIRNIARHL AQVGDSMDRS IPPGLVNGLA LQLRNTSRSE EDRNRDLATA LEQLLQAYPR DMEKEKTMLV LALLLAKKVA SHTPSLLRDV FHTTVNFINQ NLRTYVRSLA RNGMDSolvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Solvent system 100% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | tBid in LPPG micelle | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
8 | D2O | natural abundance | 100 % | |
9 | Potassium Phosphate | natural abundance | 50 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.3 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.02 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.2 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.3 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.02 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.2 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.3 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.02 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.2 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.3 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.02 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.2 ppm | na | indirect | 0.1013291 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | tBid in LPPG micelle | [U-100% 13C; U-100% 15N] | 1.0 (±0.2) mM | |
8 | D2O | natural abundance | 100 % | |
9 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±1) atm, Temperature 318 (±0.2) K, pH 6.6 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | tBid in LPPG micelle | [U-15N] | 0.5 (±0.1) mM | |
2 | tBid in LPPG micelle | [U-13C; U-15N] | 0.8 (±0.2) mM | |
3 | tBid in LPPG micelle | [U-100% 15N; U-80% 2H] | 0.8 (±0.2) mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % | |
6 | Potassium Phosphate | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19054_2m5i.nef |
Input source #2: Coordindates | 2m5i.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
--------70--------80--------90-------100-------110-------120-------130-------140-------150-------160 GNRSSHSRLGRIEADSESQEDIIRNIARHLAQVGDSMDRSIPPGLVNGLALQLRNTSRSEEDRNRDLATALEQLLQAYPRDMEKEKTMLVLALLLAKKVA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GNRSSHSRLGRIEADSESQEDIIRNIARHLAQVGDSMDRSIPPGLVNGLALQLRNTSRSEEDRNRDLATALEQLLQAYPRDMEKEKTMLVLALLLAKKVA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------170-------180-------190----- SHTPSLLRDVFHTTVNFINQNLRTYVRSLARNGMD ||||||||||||||||||||||||||||||||||| SHTPSLLRDVFHTTVNFINQNLRTYVRSLARNGMD -------110-------120-------130-----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 135 | 0 | 0 | 100.0 |
Content subtype: combined_19054_2m5i.nef
Assigned chemical shifts
--------70--------80--------90-------100-------110-------120-------130-------140-------150-------160 GNRSSHSRLGRIEADSESQEDIIRNIARHLAQVGDSMDRSIPPGLVNGLALQLRNTSRSEEDRNRDLATALEQLLQAYPRDMEKEKTMLVLALLLAKKVA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .....HSRLGRIEADSESQEDIIRNIARHLAQVGDSMDRSIPPGLVNGLALQLRNTSRSEEDRNRDLATALEQLLQAYPRDMEKEKTMLVLALLLAKKVA -------170-------180-------190----- SHTPSLLRDVFHTTVNFINQNLRTYVRSLARNGMD ||||||||||||||||||||||||||||||||||| SHTPSLLRDVFHTTVNFINQNLRTYVRSLARNGMD
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 812 | 737 | 90.8 |
13C chemical shifts | 593 | 564 | 95.1 |
15N chemical shifts | 161 | 125 | 77.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 272 | 260 | 95.6 |
13C chemical shifts | 270 | 253 | 93.7 |
15N chemical shifts | 131 | 125 | 95.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 540 | 477 | 88.3 |
13C chemical shifts | 323 | 311 | 96.3 |
15N chemical shifts | 30 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 86 | 86 | 100.0 |
13C chemical shifts | 86 | 86 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 26 | 20 | 76.9 |
13C chemical shifts | 26 | 20 | 76.9 |
Distance restraints
--------70--------80--------90-------100-------110-------120-------130-------140-------150-------160 GNRSSHSRLGRIEADSESQEDIIRNIARHLAQVGDSMDRSIPPGLVNGLALQLRNTSRSEEDRNRDLATALEQLLQAYPRDMEKEKTMLVLALLLAKKVA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .....HSRLGRIEADSESQEDIIRNIARHLAQVGDSMDRSIPPGLVNGLALQLRNTSRSEEDRNRDLATALEQLLQAYPRDMEKEKTMLVLALLLAKKVA --------70--------80--------90-------100-------110-------120-------130-------140-------150-------160 -------170-------180-------190----- SHTPSLLRDVFHTTVNFINQNLRTYVRSLARNGMD |||||||||||||||||||||||||||||||||| SHTPSLLRDVFHTTVNFINQNLRTYVRSLARNGM -------170-------180-------190----
Dihedral angle restraints
--------70--------80--------90-------100-------110-------120-------130-------140-------150-------160 GNRSSHSRLGRIEADSESQEDIIRNIARHLAQVGDSMDRSIPPGLVNGLALQLRNTSRSEEDRNRDLATALEQLLQAYPRDMEKEKTMLVLALLLAKKVA |||||||||||||||||| |||||||||| |||||||||||| ||||||||||||||||||| ..................QEDIIRNIARHLAQVGDS........LVNGLALQLR...........DLATALEQLLQA....MEKEKTMLVLALLLAKKVA --------70--------80--------90-------100-------110-------120-------130-------140-------150-------160 -------170-------180-------190----- SHTPSLLRDVFHTTVNFINQNLRTYVRSLARNGMD | |||||||||||||||||||||||| S....LLRDVFHTTVNFINQNLRTYVRSL -------170-------180---------