Solution structure of the isolated Par-6 PDZ domain
GSETHRRVRL LKHGSDKPLG FYIRDGTSVR VTASGLEKQP GIFISRLVPG GLAESTGLLA VNDEVIEVNG IEVAGKTLDQ VTDMMVANSS NLIITVKPAN QR
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 95.8 % (1089 of 1137) | 94.9 % (558 of 588) | 96.4 % (427 of 443) | 98.1 % (104 of 106) |
Backbone | 97.2 % (587 of 604) | 96.7 % (204 of 211) | 97.3 % (287 of 295) | 98.0 % (96 of 98) |
Sidechain | 94.9 % (592 of 624) | 93.9 % (354 of 377) | 96.2 % (230 of 239) | 100.0 % (8 of 8) |
Aromatic | 77.8 % (28 of 36) | 94.4 % (17 of 18) | 61.1 % (11 of 18) | |
Methyl | 97.1 % (134 of 138) | 94.2 % (65 of 69) | 100.0 % (69 of 69) |
1. Par-6
GSETHRRVRL LKHGSDKPLG FYIRDGTSVR VTASGLEKQP GIFISRLVPG GLAESTGLLA VNDEVIEVNG IEVAGKTLDQ VTDMMVANSS NLIITVKPAN QRSolvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 1.0 mM Par-6 (156-255) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Par-6 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | potassium chloride | natural abundance | 50 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Bruker Avance II - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 1.0 mM Par-6 (156-255) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Par-6 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | potassium chloride | natural abundance | 50 mM |
Bruker Avance II - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 1.0 mM Par-6 (156-255) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Par-6 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | potassium chloride | natural abundance | 50 mM |
Bruker Avance II - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 1.0 mM Par-6 (156-255) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Par-6 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | potassium chloride | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17600_2lc7.nef |
Input source #2: Coordindates | 2lc7.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
----160-------170-------180-------190-------200-------210-------220-------230-------240-------250--- GSETHRRVRLLKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVAGKTLDQVTDMMVANSSNLIITVKPAN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSETHRRVRLLKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVAGKTLDQVTDMMVANSSNLIITVKPAN --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -- QR || QR --
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 102 | 0 | 0 | 100.0 |
Content subtype: combined_17600_2lc7.nef
Assigned chemical shifts
----160-------170-------180-------190-------200-------210-------220-------230-------240-------250--- GSETHRRVRLLKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVAGKTLDQVTDMMVANSSNLIITVKPAN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..ETHRRVRLLKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVAGKTLDQVTDMMVANSSNLIITVKPAN -- QR || QR
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 588 | 556 | 94.6 |
13C chemical shifts | 443 | 427 | 96.4 |
15N chemical shifts | 113 | 103 | 91.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 211 | 206 | 97.6 |
13C chemical shifts | 204 | 197 | 96.6 |
15N chemical shifts | 98 | 95 | 96.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 377 | 350 | 92.8 |
13C chemical shifts | 239 | 230 | 96.2 |
15N chemical shifts | 15 | 8 | 53.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 63 | 88.7 |
13C chemical shifts | 71 | 71 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 18 | 17 | 94.4 |
13C chemical shifts | 18 | 11 | 61.1 |
Distance restraints
----160-------170-------180-------190-------200-------210-------220-------230-------240-------250--- GSETHRRVRLLKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVAGKTLDQVTDMMVANSSNLIITVKPAN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..ETHRRVRLLKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVAGKTLDQVTDMMVANSSNLIITVKPAN -- QR || QR
Dihedral angle restraints
----160-------170-------180-------190-------200-------210-------220-------230-------240-------250--- GSETHRRVRLLKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVAGKTLDQVTDMMVANSSNLIITVKPAN |||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||| ...THRRVRLL....DKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIE...KTLDQVTDMMVANSSNLIITVKPA ----160-------170-------180-------190-------200-------210-------220-------230-------240-------250-- -- QR