Solution Structure of Rhabdopeptide NRPS Docking Domain Kj12A-NDD
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 91.5 % (704 of 769) | 88.8 % (358 of 403) | 94.2 % (274 of 291) | 96.0 % (72 of 75) |
Backbone | 94.4 % (355 of 376) | 92.9 % (117 of 126) | 94.7 % (178 of 188) | 96.8 % (60 of 62) |
Sidechain | 89.7 % (408 of 455) | 87.0 % (241 of 277) | 93.9 % (155 of 165) | 92.3 % (12 of 13) |
Aromatic | 91.1 % (51 of 56) | 85.7 % (24 of 28) | 96.3 % (26 of 27) | 100.0 % (1 of 1) |
Methyl | 100.0 % (72 of 72) | 100.0 % (36 of 36) | 100.0 % (36 of 36) |
1. entity 1
MKNAAQIVDE ALNQGITLFV ADNRLQYETS RDNIPEELLN EWKYYRQDLI DFLQQLDAKE ETQSolvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 500 uM [U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Kj12A NDD | [U-15N] | 500 uM | |
5 | sodium phosphate buffer | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 500 uM [U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Kj12A NDD | [U-15N] | 500 uM | |
5 | sodium phosphate buffer | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - na MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 950 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 950 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 500 uM [U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | Kj12A NDD | [U-15N] | 500 uM | |
5 | sodium phosphate buffer | natural abundance | 50 mM | |
6 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - na MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 293 K, pH 6.5, Details 1 mM [U-13C; U-15N] Kj12A NDD, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Kj12A NDD | [U-13C; U-15N] | 1 mM | |
2 | sodium phosphate buffer | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34193_6ews.nef |
Input source #2: Coordindates | 6ews.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--- MKNAAQIVDEALNQGITLFVADNRLQYETSRDNIPEELLNEWKYYRQDLIDFLQQLDAKEETQ ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MKNAAQIVDEALNQGITLFVADNRLQYETSRDNIPEELLNEWKYYRQDLIDFLQQLDAKEETQ
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 63 | 0 | 0 | 100.0 |
Content subtype: combined_34193_6ews.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--- MKNAAQIVDEALNQGITLFVADNRLQYETSRDNIPEELLNEWKYYRQDLIDFLQQLDAKEETQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .KNAAQIVDEALNQGITLFVADNRLQYETSRDNIPEELLNEWKYYRQDLIDFLQQLDAKEETQ
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 403 | 383 | 95.0 |
13C chemical shifts | 291 | 282 | 96.9 |
15N chemical shifts | 78 | 72 | 92.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 126 | 122 | 96.8 |
13C chemical shifts | 126 | 122 | 96.8 |
15N chemical shifts | 62 | 60 | 96.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 277 | 261 | 94.2 |
13C chemical shifts | 165 | 160 | 97.0 |
15N chemical shifts | 16 | 12 | 75.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 37 | 36 | 97.3 |
13C chemical shifts | 37 | 36 | 97.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 28 | 100.0 |
13C chemical shifts | 27 | 27 | 100.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--- MKNAAQIVDEALNQGITLFVADNRLQYETSRDNIPEELLNEWKYYRQDLIDFLQQLDAKEETQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .KNAAQIVDEALNQGITLFVADNRLQYETSRDNIPEELLNEWKYYRQDLIDFLQQLDAKEETQ
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--- MKNAAQIVDEALNQGITLFVADNRLQYETSRDNIPEELLNEWKYYRQDLIDFLQQLDAKEETQ ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .KNAAQIVDEALNQGITLFVADNRLQYETSRDNIPEELLNEWKYYRQDLIDFLQQLDA --------10--------20--------30--------40--------50--------