Solution structure of the WW domain of HYPB
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 66.7 % (383 of 574) | 62.9 % (190 of 302) | 65.8 % (148 of 225) | 95.7 % (45 of 47) |
Backbone | 89.1 % (244 of 274) | 89.1 % (82 of 92) | 86.5 % (122 of 141) | 97.6 % (40 of 41) |
Sidechain | 51.9 % (179 of 345) | 51.4 % (108 of 210) | 51.2 % (66 of 129) | 83.3 % (5 of 6) |
Aromatic | 6.3 % (4 of 64) | 6.3 % (2 of 32) | 0.0 % (0 of 29) | 66.7 % (2 of 3) |
Methyl | 76.3 % (29 of 38) | 68.4 % (13 of 19) | 84.2 % (16 of 19) |
1. WW HYPB
GSKPKTIVLP PNWKTARDPE GKIYYYHVIT RQTQWDPPTW ESPGDDASSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
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 - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WW domain of HYPB | [U-99% 13C; U-99% 15N] | 500 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19483_2mdc.nef |
Input source #2: Coordindates | 2mdc.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------ GSKPKTIVLPPNWKTARDPEGKIYYYHVITRQTQWDPPTWESPGDDAS |||||||||||||||||||||||||||||||||||||||||||||||| GSKPKTIVLPPNWKTARDPEGKIYYYHVITRQTQWDPPTWESPGDDAS --------10--------20--------30--------40--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 48 | 0 | 0 | 100.0 |
Content subtype: combined_19483_2mdc.nef
Assigned chemical shifts
-10-------20--------30--------40--------50------ GSKPKTIVLPPNWKTARDPEGKIYYYHVITRQTQWDPPTWESPGDDAS |||||||| |||||||||||||||||||||||||| ||||||||||| .SKPKTIVL.PNWKTARDPEGKIYYYHVITRQTQWD.PTWESPGDDAS
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
14 | THR | HG1 | 3.997 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 302 | 189 | 62.6 |
13C chemical shifts | 225 | 147 | 65.3 |
15N chemical shifts | 49 | 44 | 89.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 92 | 81 | 88.0 |
13C chemical shifts | 96 | 81 | 84.4 |
15N chemical shifts | 41 | 39 | 95.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 210 | 108 | 51.4 |
13C chemical shifts | 129 | 66 | 51.2 |
15N chemical shifts | 8 | 5 | 62.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 19 | 14 | 73.7 |
13C chemical shifts | 19 | 16 | 84.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 32 | 2 | 6.2 |
13C chemical shifts | 29 | 0 | 0.0 |
15N chemical shifts | 3 | 2 | 66.7 |
Distance restraints
-10-------20--------30--------40--------50------ GSKPKTIVLPPNWKTARDPEGKIYYYHVITRQTQWDPPTWESPGDDAS |||||||| |||||||| ||||||||||||||||| ||||||||||| .SKPKTIVL.PNWKTARD.EGKIYYYHVITRQTQWD.PTWESPGDDAS
Dihedral angle restraints
-10-------20--------30--------40--------50------ GSKPKTIVLPPNWKTARDPEGKIYYYHVITRQTQWDPPTWESPGDDAS ||||||||| ||||||||||||||||||||||| .SKPKTIVLP..WKTARDPEGKIYYYHVITRQTQW -10-------20--------30--------40---