Solution structure of the Pin1-PPIase (S138A) mutant
GSHMEPARVR CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL ASQFSDCSSA KARGDLGAFS RGQMQKPFED AAFALRTGEM SGPVFTDSGI HIILRTE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 98.2 % (1321 of 1345) | 98.7 % (698 of 707) | 98.1 % (507 of 517) | 95.9 % (116 of 121) |
Backbone | 97.3 % (675 of 694) | 98.3 % (235 of 239) | 97.1 % (332 of 342) | 95.6 % (108 of 113) |
Sidechain | 98.6 % (748 of 759) | 98.3 % (460 of 468) | 98.9 % (280 of 283) | 100.0 % (8 of 8) |
Aromatic | 100.0 % (96 of 96) | 100.0 % (48 of 48) | 100.0 % (47 of 47) | 100.0 % (1 of 1) |
Methyl | 98.0 % (98 of 100) | 98.0 % (49 of 50) | 98.0 % (49 of 50) |
1. entity 1
GSHMEPARVR CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL ASQFSDCSSA KARGDLGAFS RGQMQKPFED AAFALRTGEM SGPVFTDSGI HIILRTESolvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.778 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.778 ppm | internal | direct | 1.0 |
15N | water | protons | 4.778 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.778 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.778 ppm | internal | direct | 1.0 |
15N | water | protons | 4.778 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.778 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.778 ppm | internal | direct | 1.0 |
15N | water | protons | 4.778 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.778 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.778 ppm | internal | direct | 1.0 |
15N | water | protons | 4.778 ppm | internal | indirect | 0.1013291 |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Bruker AvanceII - 700 MHz
State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 299 K, pH 6.6, Details 1 mM [U-13C; U-15N] Pin1 PPIase S138A mutant, 50 mM sodium phosphate, 100 mM sodium sulfate, 5 mM EDTA, 1 mM DTT, 0.03 % sodium azide, 6 % [U-2H] D2O, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pin1 PPIase S138A mutant | [U-13C; U-15N] | protein | 1 mM |
2 | DTT | natural abundance | 1 mM | |
3 | EDTA | natural abundance | 5 mM | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | sodium phosphate | natural abundance | buffer | 50 mM |
6 | sodium sulfate | natural abundance | salt | 100 mM |
7 | H2O | natural abundance | solvent | 94 % |
8 | D2O | [U-2H] | solvent | 6 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_36014_5gph.nef |
Input source #2: Coordindates | 5gph.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 GSHMEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDAAFALRTGEM |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSHMEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDAAFALRTGEM -------110------- SGPVFTDSGIHIILRTE ||||||||||||||||| SGPVFTDSGIHIILRTE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 117 | 0 | 0 | 100.0 |
Content subtype: combined_36014_5gph.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDAAFALRTGEM |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..HMEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDAAFALRTGEM -------110------- SGPVFTDSGIHIILRTE ||||||||||||||||| SGPVFTDSGIHIILRTE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 707 | 698 | 98.7 |
13C chemical shifts | 517 | 510 | 98.6 |
15N chemical shifts | 131 | 127 | 96.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 239 | 233 | 97.5 |
13C chemical shifts | 234 | 229 | 97.9 |
15N chemical shifts | 113 | 109 | 96.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 468 | 465 | 99.4 |
13C chemical shifts | 283 | 281 | 99.3 |
15N chemical shifts | 18 | 18 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 53 | 53 | 100.0 |
13C chemical shifts | 53 | 53 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 48 | 100.0 |
13C chemical shifts | 47 | 47 | 100.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDAAFALRTGEM ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDAAFALRTGEM -------110------- SGPVFTDSGIHIILRTE ||||||||||||||||| SGPVFTDSGIHIILRTE
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDAAFALRTGEM ||||||||| ||||||||||||||||||| ||||||| |||||||| |||| ||||||||| ||| .......RVRCSHLLV..................TKEEALELINGYIQKIKSG..DFESLAS.....SSAKARGD.GAFS....QKPFEDAAF....GEM --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110------- SGPVFTDSGIHIILRTE | |||| |||||||| S.PVFT..GIHIILRT -------110------