Minor form of the recombinant cytotoxin-1 from N. oxiana
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 98.8 % (720 of 729) | 99.5 % (382 of 384) | 97.9 % (277 of 283) | 98.4 % (61 of 62) |
Backbone | 96.6 % (346 of 358) | 99.2 % (119 of 120) | 95.0 % (172 of 181) | 96.5 % (55 of 57) |
Sidechain | 97.0 % (417 of 430) | 97.3 % (257 of 264) | 96.3 % (155 of 161) | 100.0 % (5 of 5) |
Aromatic | 76.5 % (26 of 34) | 76.5 % (13 of 17) | 76.5 % (13 of 17) | |
Methyl | 100.0 % (64 of 64) | 100.0 % (32 of 32) | 100.0 % (32 of 32) |
1. entity 1
MLKCNKLVPI AYKTCPEGKN LCYKMFMMSD LTIPVKRGCI DVCPKNSLLV KYVCCNTDRC NSolvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.75 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.75 ppm | internal | direct | 1.0 |
15N | water | protons | 4.75 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.75 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.75 ppm | internal | direct | 1.0 |
15N | water | protons | 4.75 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.75 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.75 ppm | internal | direct | 1.0 |
15N | water | protons | 4.75 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.75 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.75 ppm | internal | direct | 1.0 |
15N | water | protons | 4.75 ppm | internal | indirect | 0.1013291 |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 101325 (±100) Pa, Temperature 303 (±0.2) K, pH 6.5 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] recombinant cytotoxin-1, 95 v/v non-labeled H2O, 5 v/v 99.9%-2H D2O, 3 uM non-labeled NaOH, 1 uM non-labeled HCl, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | [U-99.9% 2H] | 5 (±0.1) v/v | |
2 | H2O | natural abundance | 95 (±0.1) v/v | |
3 | HCl | natural abundance | 1 (±0.1) uM | |
4 | NaOH | natural abundance | 3 (±0.1) uM | |
5 | recombinant cytotoxin-1 | [U-99% 13C; U-99% 15N] | 1 (±0.1) mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34039_5lue.nef |
Input source #2: Coordindates | 5lue.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:3:CYS:SG | A:21:CYS:SG | oxidized, CA 49.499, CB 38.801 ppm | oxidized, CA 49.198, CB 36.287 ppm | 2.018 |
A:3:CYS:SG | A:38:CYS:SG | oxidized, CA 49.499, CB 38.801 ppm | oxidized, CA 53.412, CB 44.86 ppm | 2.835 |
A:14:CYS:SG | A:38:CYS:SG | oxidized, CA 49.333, CB 34.92 ppm | oxidized, CA 53.412, CB 44.86 ppm | 2.027 |
A:42:CYS:SG | A:53:CYS:SG | oxidized, CA 52.419, CB 39.659 ppm | oxidized, CA 52.292, CB 46.825 ppm | 2.015 |
A:54:CYS:SG | A:59:CYS:SG | oxidized, CA 52.575, CB 43.332 ppm | oxidized, CA 53.654, CB 43.208 ppm | 2.018 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
0--------10--------20--------30--------40--------50--------60 MLKCNKLVPIAYKTCPEGKNLCYKMFMMSDLTIPVKRGCIDVCPKNSLLVKYVCCNTDRCN ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLKCNKLVPIAYKTCPEGKNLCYKMFMMSDLTIPVKRGCIDVCPKNSLLVKYVCCNTDRCN --------10--------20--------30--------40--------50--------60-
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 61 | 0 | 0 | 100.0 |
Content subtype: combined_34039_5lue.nef
Assigned chemical shifts
0--------10--------20--------30--------40--------50--------60 MLKCNKLVPIAYKTCPEGKNLCYKMFMMSDLTIPVKRGCIDVCPKNSLLVKYVCCNTDRCN ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLKCNKLVPIAYKTCPEGKNLCYKMFMMSDLTIPVKRGCIDVCPKNSLLVKYVCCNTDRCN
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 384 | 382 | 99.5 |
13C chemical shifts | 283 | 277 | 97.9 |
15N chemical shifts | 64 | 61 | 95.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 120 | 119 | 99.2 |
13C chemical shifts | 122 | 117 | 95.9 |
15N chemical shifts | 57 | 56 | 98.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 264 | 263 | 99.6 |
13C chemical shifts | 161 | 160 | 99.4 |
15N chemical shifts | 7 | 5 | 71.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 36 | 36 | 100.0 |
13C chemical shifts | 36 | 36 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 17 | 17 | 100.0 |
13C chemical shifts | 17 | 17 | 100.0 |
Covalent bonds
Distance restraints
0--------10--------20--------30--------40--------50--------60 MLKCNKLVPIAYKTCPEGKNLCYKMFMMSDLTIPVKRGCIDVCPKNSLLVKYVCCNTDRCN ||| | | | || |||||||| | || | | || ||||| | | | MLK.N....I.Y.TC..GKNLCYKM.M......PV.R.C.....KN.LLVKY.C.N.D 0--------10--------20--------30--------40--------50-------
Dihedral angle restraints
0--------10--------20--------30--------40--------50--------60 MLKCNKLVPIAYKTCPEGKNLCYKMFMMSDLTIPVKRGCIDVCPKNSLLVKYVCCNTDRCN ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLKCNKLVPIAYKTCPEGKNLCYKMFMMSDLTIPVKRGCIDVCPKNSLLVKYVCCNTDRCN