Solution NMR Structure DE NOVO DESIGNED PFK fold PROTEIN, Northeast Structural Genomics Consortium (NESG) Target OR250
MGKVLLVIST DTNIISSVQE RAKHNYPGRE IRTATSSQDI RDIIKSMKDN GKPLVVFVNG ASQNDVNEFQ NEAKKEGVSY DVLKSTDPEE LTQRVREFLK TAGSLEHHHH HH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.9 % (1205 of 1297) | 93.5 % (633 of 677) | 92.6 % (462 of 499) | 90.9 % (110 of 121) |
Backbone | 92.5 % (616 of 666) | 93.4 % (212 of 227) | 92.7 % (306 of 330) | 89.9 % (98 of 109) |
Sidechain | 93.6 % (690 of 737) | 93.6 % (421 of 450) | 93.5 % (257 of 275) | 100.0 % (12 of 12) |
Aromatic | 70.3 % (52 of 74) | 70.3 % (26 of 37) | 70.3 % (26 of 37) | |
Methyl | 100.0 % (120 of 120) | 100.0 % (60 of 60) | 100.0 % (60 of 60) |
1. OR250
MGKVLLVIST DTNIISSVQE RAKHNYPGRE IRTATSSQDI RDIIKSMKDN GKPLVVFVNG ASQNDVNEFQ NEAKKEGVSY DVLKSTDPEE LTQRVREFLK TAGSLEHHHH HHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.854 mM OR250.003, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | OR250.003 | [U-100% 13C; U-100% 15N] | 0.854 mM | |
7 | NaCl | natural abundance | 100 mM | |
8 | DTT | natural abundance | 5 mM | |
9 | NaN3 | natural abundance | 0.02 % | |
10 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.784 mM OR250.001, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | OR250.001 | [U-100% 13C; U-100% 15N] | 0.784 mM | |
2 | NaCl | natural abundance | 100 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | NaN3 | natural abundance | 0.02 % | |
5 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.854 mM OR250.003, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | OR250.003 | [U-100% 13C; U-100% 15N] | 0.854 mM | |
7 | NaCl | natural abundance | 100 mM | |
8 | DTT | natural abundance | 5 mM | |
9 | NaN3 | natural abundance | 0.02 % | |
10 | Tris-HCl pH 7.5 | natural abundance | 10 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18561_2lvb.nef |
Input source #2: Coordindates | 2lvb.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
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGKVLLVISTDTNIISSVQERAKHNYPGREIRTATSSQDIRDIIKSMKDNGKPLVVFVNGASQNDVNEFQNEAKKEGVSYDVLKSTDPEELTQRVREFLK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGKVLLVISTDTNIISSVQERAKHNYPGREIRTATSSQDIRDIIKSMKDNGKPLVVFVNGASQNDVNEFQNEAKKEGVSYDVLKSTDPEELTQRVREFLK -------110-- TAGSLEHHHHHH |||||||||||| TAGSLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 112 | 0 | 0 | 100.0 |
Content subtype: combined_18561_2lvb.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGKVLLVISTDTNIISSVQERAKHNYPGREIRTATSSQDIRDIIKSMKDNGKPLVVFVNGASQNDVNEFQNEAKKEGVSYDVLKSTDPEELTQRVREFLK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GKVLLVISTDTNIISSVQERAKHNYPGREIRTATSSQDIRDIIKSMKDNGKPLVVFVNGASQNDVNEFQNEAKKEGVSYDVLKSTDPEELTQRVREFLK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-- TAGSLEHHHHHH ||||||| TAGSLEH -------
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 677 | 626 | 92.5 |
13C chemical shifts | 499 | 455 | 91.2 |
15N chemical shifts | 127 | 109 | 85.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 227 | 209 | 92.1 |
13C chemical shifts | 224 | 201 | 89.7 |
15N chemical shifts | 109 | 96 | 88.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 450 | 417 | 92.7 |
13C chemical shifts | 275 | 254 | 92.4 |
15N chemical shifts | 18 | 13 | 72.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 61 | 98.4 |
13C chemical shifts | 62 | 61 | 98.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 37 | 24 | 64.9 |
13C chemical shifts | 37 | 24 | 64.9 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGKVLLVISTDTNIISSVQERAKHNYPGREIRTATSSQDIRDIIKSMKDNGKPLVVFVNGASQNDVNEFQNEAKKEGVSYDVLKSTDPEELTQRVREFLK |||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GKVLLVISTDTNIISSVQERAKHNYP.REIRTATSSQDIRDIIKSMKDNGKPLVVFVNGASQNDVNEFQNEAKKEGVSYDVLKSTDPEELTQRVREFLK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-- TAGSLEHHHHHH ||||||| TAGSLEH -------
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGKVLLVISTDTNIISSVQERAKHNYPGREIRTATSSQDIRDIIKSMKDNGKPLVVFVNGASQNDVNEFQNEAKKEGVSYDVLKSTDPEELTQRVREFLK |||||| | ||| || ||| || | || |||||| | | ||| ||||||||||||| | | | | |||||||||||||| ..KVLLVI...T.IIS.VQ.RAK.NY.......A...QD.RDIIKS.K.....L.VFV....QNDVNEFQNEAKK..V..D.L.S.DPEELTQRVREFLK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-- TAGSLEHHHHHH || TA --
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGKVLLVISTDTNIISSVQERAKHNYPGREIRTATSSQDIRDIIKSMKDNGKPLVVFVNGASQNDVNEFQNEAKKEGVSYDVLKSTDPEELTQRVREFLK ||||||||||||||||||||||||| |||||||||||||||||||||| |||||||| ||||||||||||||||||||||||| ||||||||||||| .GKVLLVISTDTNIISSVQERAKHNY..REIRTATSSQDIRDIIKSMKDN..PLVVFVNG.SQNDVNEFQNEAKKEGVSYDVLKST.PEELTQRVREFLK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-- TAGSLEHHHHHH ||| TAG ---