NMR solution structure of ZiaAN sub mutant
PLKTQQMQVG GMRCAACASS IERALERLKG VAEASVTVAT GRLTVTYDPK QVSEITIQER IAALGYTLAE PKSSVTLNGH KHPHSHREEG HSHSHGAGEF NLKQEL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 79.1 % (929 of 1174) | 70.4 % (429 of 609) | 88.1 % (401 of 455) | 90.0 % (99 of 110) |
Backbone | 89.2 % (560 of 628) | 79.7 % (173 of 217) | 93.2 % (288 of 309) | 97.1 % (99 of 102) |
Sidechain | 70.8 % (455 of 643) | 63.5 % (249 of 392) | 84.8 % (206 of 243) | 0.0 % (0 of 8) |
Aromatic | 7.4 % (4 of 54) | 7.4 % (2 of 27) | 7.4 % (2 of 27) | |
Methyl | 94.1 % (111 of 118) | 91.5 % (54 of 59) | 96.6 % (57 of 59) |
1. ZiaAn sub mutant
PLKTQQMQVG GMRCAACASS IERALERLKG VAEASVTVAT GRLTVTYDPK QVSEITIQER IAALGYTLAE PKSSVTLNGH KHPHSHREEG HSHSHGAGEF NLKQELSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZiaAN sub | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | H20 | natural abundance | 90 % | |
4 | D20 | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methylene carbon | 0.0 ppm | na | direct | 1.0 |
1H | TMS | methyl protons | 0.0 ppm | na | direct | 1.0 |
15N | ammonium chloride | nitrogen | 0.0 ppm | na | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methylene carbon | 0.0 ppm | na | direct | 1.0 |
1H | TMS | methyl protons | 0.0 ppm | na | direct | 1.0 |
15N | ammonium chloride | nitrogen | 0.0 ppm | na | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methylene carbon | 0.0 ppm | na | direct | 1.0 |
1H | TMS | methyl protons | 0.0 ppm | na | direct | 1.0 |
15N | ammonium chloride | nitrogen | 0.0 ppm | na | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | dioxane | methylene carbon | 0.0 ppm | na | direct | 1.0 |
1H | TMS | methyl protons | 0.0 ppm | na | direct | 1.0 |
15N | ammonium chloride | nitrogen | 0.0 ppm | na | direct | 1.0 |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZiaAN sub | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | H20 | natural abundance | 90 % | |
4 | D20 | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZiaAN sub | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | H20 | natural abundance | 90 % | |
4 | D20 | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZiaAN sub | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | H20 | natural abundance | 90 % | |
4 | D20 | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZiaAN sub | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | H20 | natural abundance | 90 % | |
4 | D20 | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZiaAN sub | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | H20 | natural abundance | 90 % | |
4 | D20 | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZiaAN sub | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | H20 | natural abundance | 90 % | |
4 | D20 | natural abundance | 10 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ZiaAN sub | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | H20 | natural abundance | 90 % | |
4 | D20 | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_17668_2ldi.nef |
Input source #2: Coordindates | 2ldi.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----- PLKTQQMQVGGMRCAACASSIERALERLKGVAEASVTVATGRLTVTYDPKQVSEITIQERIAALGYTLAEPKSSVTLNGHKHPHSHREEGHSHSHGAGEF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLKTQQMQVGGMRCAACASSIERALERLKGVAEASVTVATGRLTVTYDPKQVSEITIQERIAALGYTLAEPKSSVTLNGHKHPHSHREEGHSHSHGAGEF --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --110- NLKQEL |||||| NLKQEL ------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 106 | 0 | 0 | 100.0 |
Content subtype: combined_17668_2ldi.nef
Assigned chemical shifts
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- PLKTQQMQVGGMRCAACASSIERALERLKGVAEASVTVATGRLTVTYDPKQVSEITIQERIAALGYTLAEPKSSVTLNGHKHPHSHREEGHSHSHGAGEF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLKTQQMQVGGMRCAACASSIERALERLKGVAEASVTVATGRLTVTYDPKQVSEITIQERIAALGYTLAEPKSSVTLNGHKHPHSHREEGHSHSHGAGEF --110- NLKQEL |||||| NLKQEL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 609 | 400 | 65.7 |
13C chemical shifts | 455 | 403 | 88.6 |
15N chemical shifts | 116 | 99 | 85.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 217 | 166 | 76.5 |
13C chemical shifts | 212 | 196 | 92.5 |
15N chemical shifts | 102 | 99 | 97.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 392 | 234 | 59.7 |
13C chemical shifts | 243 | 207 | 85.2 |
15N chemical shifts | 14 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 61 | 56 | 91.8 |
13C chemical shifts | 61 | 59 | 96.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 27 | 0 | 0.0 |
13C chemical shifts | 27 | 0 | 0.0 |
Distance restraints
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- PLKTQQMQVGGMRCAACASSIERALERLKGVAEASVTVATGRLTVTYDPKQVSEITIQERIAALGYTLAEPKSSVTLNGHKHPHSHREEGHSHSHGAGEF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PLKTQQMQVGGMRCAACASSIERALERLKGVAEASVTVATGRLTVTYDPKQVSEITIQERIAALGYTLAEP ---10--------20--------30--------40--------50--------60--------70------ --110- NLKQEL