NMR solution structure of RsAFP2
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS4:SG | 1:CYS51:SG |
2 | disulfide | sing | 1:CYS15:SG | 1:CYS36:SG |
3 | disulfide | sing | 1:CYS21:SG | 1:CYS45:SG |
4 | disulfide | sing | 1:CYS25:SG | 1:CYS47:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 86.4 % (509 of 589) | 98.4 % (306 of 311) | 68.3 % (151 of 221) | 91.2 % (52 of 57) |
Backbone | 77.7 % (233 of 300) | 99.0 % (102 of 103) | 58.4 % (87 of 149) | 91.7 % (44 of 48) |
Sidechain | 92.9 % (312 of 336) | 98.1 % (204 of 208) | 84.0 % (100 of 119) | 88.9 % (8 of 9) |
Aromatic | 92.9 % (52 of 56) | 92.9 % (26 of 28) | 92.6 % (25 of 27) | 100.0 % (1 of 1) |
Methyl | 96.9 % (31 of 32) | 100.0 % (16 of 16) | 93.8 % (15 of 16) |
1. entity
QKLCQRPSGT WSGVCGNNNA CKNQCIRLEK ARHGSCNYVF PAHKCICYFP CSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | protein | 1 mM |
2 | H2O | natural abundance | solvent | 90 % |
3 | D2O | [U-2H] | solvent | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | natural abundance | protein | 1 mM |
5 | D2O | [U-2H] | solvent | 100 % |
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 - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | protein | 1 mM |
2 | H2O | natural abundance | solvent | 90 % |
3 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | protein | 1 mM |
2 | H2O | natural abundance | solvent | 90 % |
3 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | protein | 1 mM |
2 | H2O | natural abundance | solvent | 90 % |
3 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | natural abundance | protein | 1 mM |
5 | D2O | [U-2H] | solvent | 100 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | natural abundance | protein | 1 mM |
5 | D2O | [U-2H] | solvent | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25609_2n2r.nef |
Input source #2: Coordindates | 2n2r.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:4:CYS:SG | A:51:CYS:SG | oxidized, CA 59.422, CB 39.243 ppm | unknown, CA 56.585 ppm | 2.03 |
A:15:CYS:SG | A:36:CYS:SG | unknown, CA 56.967 ppm | oxidized, CA 51.982, CB 36.289 ppm | 2.01 |
A:21:CYS:SG | A:45:CYS:SG | oxidized, CA 58.18, CB 36.91 ppm | oxidized, CB 35.576 ppm | 2.027 |
A:25:CYS:SG | A:47:CYS:SG | oxidized, CA 57.322, CB 36.914 ppm | unknown, CA 51.196 ppm | 2.032 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50- QKLCQRPSGTWSGVCGNNNACKNQCIRLEKARHGSCNYVFPAHKCICYFPC ||||||||||||||||||||||||||||||||||||||||||||||||||| QKLCQRPSGTWSGVCGNNNACKNQCIRLEKARHGSCNYVFPAHKCICYFPC
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 51 | 0 | 0 | 100.0 |
Content subtype: combined_25609_2n2r.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50- QKLCQRPSGTWSGVCGNNNACKNQCIRLEKARHGSCNYVFPAHKCICYFPC ||||||||||||||||||||||||||||||||||||||||||||||||||| QKLCQRPSGTWSGVCGNNNACKNQCIRLEKARHGSCNYVFPAHKCICYFPC
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
2 | LYS | HZ1 | 7.546 |
2 | LYS | HZ2 | 7.546 |
2 | LYS | HZ3 | 7.546 |
30 | LYS | HZ1 | 7.553 |
30 | LYS | HZ2 | 7.553 |
30 | LYS | HZ3 | 7.553 |
44 | LYS | HZ1 | 7.651 |
44 | LYS | HZ2 | 7.651 |
44 | LYS | HZ3 | 7.651 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 311 | 306 | 98.4 |
13C chemical shifts | 221 | 142 | 64.3 |
15N chemical shifts | 60 | 51 | 85.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 103 | 102 | 99.0 |
13C chemical shifts | 102 | 44 | 43.1 |
15N chemical shifts | 48 | 43 | 89.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 208 | 204 | 98.1 |
13C chemical shifts | 119 | 98 | 82.4 |
15N chemical shifts | 12 | 8 | 66.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 16 | 16 | 100.0 |
13C chemical shifts | 16 | 15 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 26 | 92.9 |
13C chemical shifts | 27 | 25 | 92.6 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50- QKLCQRPSGTWSGVCGNNNACKNQCIRLEKARHGSCNYVFPAHKCICYFPC ||||||||||||||||||||||||||||||||||||||||||||||||||| QKLCQRPSGTWSGVCGNNNACKNQCIRLEKARHGSCNYVFPAHKCICYFPC
Dihedral angle restraints
--------10--------20--------30--------40--------50- QKLCQRPSGTWSGVCGNNNACKNQCIRLEKARHGSCNYVFPAHKCICYFPC ||||||||||||||||||||||||||||||||||||||||||||||||||| QKLCQRPSGTWSGVCGNNNACKNQCIRLEKARHGSCNYVFPAHKCICYFPC