Solution NMR structure of human BOK
MSPTDKELVA QAKALGREYV HARLLRAGLS WSAPERAAPV PGRLAEVAAV LLRLGDELEM IRPSVYRNVA RQLHISLQSE RVVTDAFLAV AGHIFSAGIT WGKVVSLYAV AAGLAVDAVR QAQPAMVHAL VDALGEFVRK TLATWLRRRG GWTDVLKC
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.7 % (1621 of 1787) | 97.9 % (896 of 915) | 79.3 % (563 of 710) | 100.0 % (162 of 162) |
Backbone | 85.6 % (801 of 936) | 98.4 % (316 of 321) | 71.9 % (333 of 463) | 100.0 % (152 of 152) |
Sidechain | 96.9 % (967 of 998) | 97.6 % (580 of 594) | 95.7 % (377 of 394) | 100.0 % (10 of 10) |
Aromatic | 86.4 % (102 of 118) | 96.6 % (57 of 59) | 74.5 % (41 of 55) | 100.0 % (4 of 4) |
Methyl | 99.2 % (234 of 236) | 99.2 % (117 of 118) | 99.2 % (117 of 118) |
1. entity 1
MSPTDKELVA QAKALGREYV HARLLRAGLS WSAPERAAPV PGRLAEVAAV LLRLGDELEM IRPSVYRNVA RQLHISLQSE RVVTDAFLAV AGHIFSAGIT WGKVVSLYAV AAGLAVDAVR QAQPAMVHAL VDALGEFVRK TLATWLRRRG GWTDVLKCSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-99% 13C; U-99% 15N] hBOK, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hBOK | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | NaCl | natural abundance | 150 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-99% 13C; U-99% 15N] hBOK, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hBOK | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | NaCl | natural abundance | 150 mM |
Bruker AvanceII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-99% 13C; U-99% 15N] hBOK, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hBOK | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | NaCl | natural abundance | 150 mM |
Bruker AvanceII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-99% 13C; U-99% 15N] hBOK, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hBOK | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | NaCl | natural abundance | 150 mM |
Bruker AvanceII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-99% 13C; U-99% 15N] hBOK, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hBOK | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | NaCl | natural abundance | 150 mM |
Bruker AvanceII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-99% 13C; U-99% 15N] hBOK, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | hBOK | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | NaCl | natural abundance | 150 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30423_6ckv.nef |
Input source #2: Coordindates | 6ckv.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
20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------12 MSPTDKELVAQAKALGREYVHARLLRAGLSWSAPERAAPVPGRLAEVAAVLLRLGDELEMIRPSVYRNVARQLHISLQSERVVTDAFLAVAGHIFSAGIT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSPTDKELVAQAKALGREYVHARLLRAGLSWSAPERAAPVPGRLAEVAAVLLRLGDELEMIRPSVYRNVARQLHISLQSERVVTDAFLAVAGHIFSAGIT --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 0-------130-------140-------150-------160-------170------- WGKVVSLYAVAAGLAVDAVRQAQPAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| WGKVVSLYAVAAGLAVDAVRQAQPAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC -------110-------120-------130-------140-------150--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 158 | 0 | 0 | 100.0 |
Content subtype: combined_30423_6ckv.nef
Assigned chemical shifts
20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------12 MSPTDKELVAQAKALGREYVHARLLRAGLSWSAPERAAPVPGRLAEVAAVLLRLGDELEMIRPSVYRNVARQLHISLQSERVVTDAFLAVAGHIFSAGIT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSPTDKELVAQAKALGREYVHARLLRAGLSWSAPERAAPVPGRLAEVAAVLLRLGDELEMIRPSVYRNVARQLHISLQSERVVTDAFLAVAGHIFSAGIT 0-------130-------140-------150-------160-------170------- WGKVVSLYAVAAGLAVDAVRQAQPAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| WGKVVSLYAVAAGLAVDAVRQAQPAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 915 | 903 | 98.7 |
13C chemical shifts | 710 | 535 | 75.4 |
15N chemical shifts | 177 | 163 | 92.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 321 | 319 | 99.4 |
13C chemical shifts | 316 | 158 | 50.0 |
15N chemical shifts | 152 | 152 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 594 | 584 | 98.3 |
13C chemical shifts | 394 | 377 | 95.7 |
15N chemical shifts | 25 | 11 | 44.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 121 | 121 | 100.0 |
13C chemical shifts | 121 | 120 | 99.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 59 | 57 | 96.6 |
13C chemical shifts | 55 | 41 | 74.5 |
15N chemical shifts | 4 | 4 | 100.0 |
Distance restraints
20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------12 MSPTDKELVAQAKALGREYVHARLLRAGLSWSAPERAAPVPGRLAEVAAVLLRLGDELEMIRPSVYRNVARQLHISLQSERVVTDAFLAVAGHIFSAGIT |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..PTDKELVAQAKALGREYVHARLLRAGLSWSAPERAAPVPGRLAEVAAVLLRLGDELEMIRPSVYRNVARQLHISLQSERVVTDAFLAVAGHIFSAGIT 0-------130-------140-------150-------160-------170------- WGKVVSLYAVAAGLAVDAVRQAQPAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| WGKVVSLYAVAAGLAVDAVRQAQPAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC
20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------12 MSPTDKELVAQAKALGREYVHARLLRAGLSWSAPERAAPVPGRLAEVAAVLLRLGDELEMIRPSVYRNVARQLHISLQSERVVTDAFLAVAGHIFSAGIT ||||||||||||||||||||||| ||||||||||||||||||||| | ||||||| ||||||||||||||||| ....DKELVAQAKALGREYVHARLLRA..............GRLAEVAAVLLRLGDELEMIR...Y.NVARQLH.....ERVVTDAFLAVAGHIFS.... 20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------12 0-------130-------140-------150-------160-------170------- WGKVVSLYAVAAGLAVDAVRQAQPAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC ||||||||||||||||||||| ||||||||||||||| |||||||| |||||| WGKVVSLYAVAAGLAVDAVRQ...AMVHALVDALGEFVR..LATWLRRR..WTDVLK 0-------130-------140-------150-------160-------170------
Dihedral angle restraints
20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------12 MSPTDKELVAQAKALGREYVHARLLRAGLSWSAPERAAPVPGRLAEVAAVLLRLGDELEMIRPSVYRNVARQLHISLQSERVVTDAFLAVAGHIFSAGIT |||||||||||||||||||||||| ||||||||||||||||||||||||| |||||| ||||||||||||||||||||| ...TDKELVAQAKALGREYVHARLLRA.............PGRLAEVAAVLLRLGDELEMIRPSV..NVARQL......ERVVTDAFLAVAGHIFSAGIT 0-------130-------140-------150-------160-------170------- WGKVVSLYAVAAGLAVDAVRQAQPAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC |||||||||||||||||||||| ||||||||||||||||||||||||||||||||||| WGKVVSLYAVAAGLAVDAVRQA.PAMVHALVDALGEFVRKTLATWLRRRGGWTDVLKC