Structure of the second PDZ domain of NHERF-1
GIDPFTMLRP RLCTMKKGPS GYGFNLHSDK SKPGQFIRSV DPDSPAEASG LRAQDRIVEV NGVCMEGKQH GDVVSAIRAG GDETKLLVVD RETDEFFK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.1 % (940 of 1104) | 85.8 % (497 of 579) | 81.8 % (350 of 428) | 95.9 % (93 of 97) |
Backbone | 97.6 % (562 of 576) | 99.0 % (199 of 201) | 96.8 % (274 of 283) | 96.7 % (89 of 92) |
Sidechain | 75.6 % (465 of 615) | 78.8 % (298 of 378) | 70.3 % (163 of 232) | 80.0 % (4 of 5) |
Aromatic | 39.4 % (26 of 66) | 78.8 % (26 of 33) | 0.0 % (0 of 33) | |
Methyl | 87.8 % (79 of 90) | 95.6 % (43 of 45) | 80.0 % (36 of 45) |
1. PDZ2
GIDPFTMLRP RLCTMKKGPS GYGFNLHSDK SKPGQFIRSV DPDSPAEASG LRAQDRIVEV NGVCMEGKQH GDVVSAIRAG GDETKLLVVD RETDEFFKSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PDZ2 | natural abundance | 1 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | DTT | natural abundance | 0.5 mM | |
5 | D2O | [U-100% 2H] | 5 % | |
6 | H2O | 95 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1mM, 1H, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PDZ2 | [U-100% 15N] | 1 mM | |
8 | NaCl | natural abundance | 150 mM | |
9 | HEPES | natural abundance | 20 mM | |
10 | DTT | natural abundance | 0.5 mM | |
11 | D2O | [U-100% 2H] | 5 % | |
12 | H2O | 95 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, 1H, 13C, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PDZ2 | [U-100% 13C; U-100% 15N] | 1 mM | |
14 | NaCl | natural abundance | 150 mM | |
15 | HEPES | natural abundance | 20 mM | |
16 | DTT | natural abundance | 0.5 mM | |
17 | D2O | [U-100% 2H] | 5 % | |
18 | H2O | 95 % |
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 DMX - 600 MHz
State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PDZ2 | natural abundance | 1 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | DTT | natural abundance | 0.5 mM | |
5 | D2O | [U-100% 2H] | 5 % | |
6 | H2O | 95 % |
Bruker DMX - 600 MHz
State anisotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PDZ2 | natural abundance | 1 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | HEPES | natural abundance | 20 mM | |
4 | DTT | natural abundance | 0.5 mM | |
5 | D2O | [U-100% 2H] | 5 % | |
6 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1mM, 1H, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PDZ2 | [U-100% 15N] | 1 mM | |
8 | NaCl | natural abundance | 150 mM | |
9 | HEPES | natural abundance | 20 mM | |
10 | DTT | natural abundance | 0.5 mM | |
11 | D2O | [U-100% 2H] | 5 % | |
12 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1mM, 1H, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PDZ2 | [U-100% 15N] | 1 mM | |
8 | NaCl | natural abundance | 150 mM | |
9 | HEPES | natural abundance | 20 mM | |
10 | DTT | natural abundance | 0.5 mM | |
11 | D2O | [U-100% 2H] | 5 % | |
12 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1mM, 1H, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PDZ2 | [U-100% 15N] | 1 mM | |
8 | NaCl | natural abundance | 150 mM | |
9 | HEPES | natural abundance | 20 mM | |
10 | DTT | natural abundance | 0.5 mM | |
11 | D2O | [U-100% 2H] | 5 % | |
12 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1mM, 1H, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PDZ2 | [U-100% 15N] | 1 mM | |
8 | NaCl | natural abundance | 150 mM | |
9 | HEPES | natural abundance | 20 mM | |
10 | DTT | natural abundance | 0.5 mM | |
11 | D2O | [U-100% 2H] | 5 % | |
12 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, 1H, 13C, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PDZ2 | [U-100% 13C; U-100% 15N] | 1 mM | |
14 | NaCl | natural abundance | 150 mM | |
15 | HEPES | natural abundance | 20 mM | |
16 | DTT | natural abundance | 0.5 mM | |
17 | D2O | [U-100% 2H] | 5 % | |
18 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, 1H, 13C, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PDZ2 | [U-100% 13C; U-100% 15N] | 1 mM | |
14 | NaCl | natural abundance | 150 mM | |
15 | HEPES | natural abundance | 20 mM | |
16 | DTT | natural abundance | 0.5 mM | |
17 | D2O | [U-100% 2H] | 5 % | |
18 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, 1H, 13C, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PDZ2 | [U-100% 13C; U-100% 15N] | 1 mM | |
14 | NaCl | natural abundance | 150 mM | |
15 | HEPES | natural abundance | 20 mM | |
16 | DTT | natural abundance | 0.5 mM | |
17 | D2O | [U-100% 2H] | 5 % | |
18 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, 1H, 13C, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PDZ2 | [U-100% 13C; U-100% 15N] | 1 mM | |
14 | NaCl | natural abundance | 150 mM | |
15 | HEPES | natural abundance | 20 mM | |
16 | DTT | natural abundance | 0.5 mM | |
17 | D2O | [U-100% 2H] | 5 % | |
18 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, 1H, 13C, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PDZ2 | [U-100% 13C; U-100% 15N] | 1 mM | |
14 | NaCl | natural abundance | 150 mM | |
15 | HEPES | natural abundance | 20 mM | |
16 | DTT | natural abundance | 0.5 mM | |
17 | D2O | [U-100% 2H] | 5 % | |
18 | H2O | 95 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288.1 K, pH 7.5, Details 1 mM, 1H, 13C, 15N NHERF PDZ2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | PDZ2 | [U-100% 13C; U-100% 15N] | 1 mM | |
14 | NaCl | natural abundance | 150 mM | |
15 | HEPES | natural abundance | 20 mM | |
16 | DTT | natural abundance | 0.5 mM | |
17 | D2O | [U-100% 2H] | 5 % | |
18 | H2O | 95 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15567_2jxo.nef |
Input source #2: Coordindates | 2jxo.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
-----150-------160-------170-------180-------190-------200-------210-------220-------230-------240 GIDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GIDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFK --------10--------20--------30--------40--------50--------60--------70--------80--------90--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 98 | 0 | 0 | 100.0 |
Content subtype: combined_15567_2jxo.nef
Assigned chemical shifts
-----150-------160-------170-------180-------190-------200-------210-------220-------230-------240 GIDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .IDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 579 | 483 | 83.4 |
13C chemical shifts | 428 | 340 | 79.4 |
15N chemical shifts | 104 | 90 | 86.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 201 | 194 | 96.5 |
13C chemical shifts | 196 | 183 | 93.4 |
15N chemical shifts | 92 | 86 | 93.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 378 | 289 | 76.5 |
13C chemical shifts | 232 | 157 | 67.7 |
15N chemical shifts | 12 | 4 | 33.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 43 | 89.6 |
13C chemical shifts | 48 | 35 | 72.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 33 | 26 | 78.8 |
13C chemical shifts | 33 | 0 | 0.0 |
Distance restraints
-----150-------160-------170-------180-------190-------200-------210-------220-------230-------240 GIDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .IDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFK
Dihedral angle restraints
-----150-------160-------170-------180-------190-------200-------210-------220-------230-------240 GIDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GIDPFTMLRPRLCTMKKGPSGYGFNLHSDKSKPGQFIRSVDPDSPAEASGLRAQDRIVEVNGVCMEGKQHGDVVSAIRAGGDETKLLVVDRETDEFFK