Solution structure of the PPIase domain of TbPar42
PTERHFYHVL VKHKDVRRPS SLAPRNKGEK ITRSRADAIN LAQAILAQHK ERKTWSLDEF VQVVRDFSEC GSAKRDGDLG MVESGTYTEG FDTVAFSLKS GEVSAPVETE LGVHLIYRVE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.8 % (1282 of 1382) | 94.8 % (681 of 718) | 88.6 % (480 of 542) | 99.2 % (121 of 122) |
Backbone | 97.6 % (695 of 712) | 95.1 % (232 of 244) | 98.9 % (348 of 352) | 99.1 % (115 of 116) |
Sidechain | 88.9 % (695 of 782) | 94.3 % (447 of 474) | 80.1 % (242 of 302) | 100.0 % (6 of 6) |
Aromatic | 50.9 % (54 of 106) | 90.6 % (48 of 53) | 9.6 % (5 of 52) | 100.0 % (1 of 1) |
Methyl | 99.2 % (131 of 132) | 100.0 % (66 of 66) | 98.5 % (65 of 66) |
1. entity
PTERHFYHVL VKHKDVRRPS SLAPRNKGEK ITRSRADAIN LAQAILAQHK ERKTWSLDEF VQVVRDFSEC GSAKRDGDLG MVESGTYTEG FDTVAFSLKS GEVSAPVETE LGVHLIYRVESolvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase domain of TbPar42 | natural abundance | 500.0 ~ 550.0 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 50 uM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Solvent system 99.9% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | PPIase domain of TbPar42 | natural abundance | 500.0 ~ 550.0 uM | |
7 | potassium phosphate | natural abundance | 50 mM | |
8 | DSS | natural abundance | 50 uM | |
9 | D20 | natural abundance | 99.9 % |
Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
19 | PPIase domain of TbPar42 | [U-100% 15N] | 500.0 ~ 550.0 uM | |
20 | potassium phosphate | natural abundance | 50 mM | |
21 | DSS | natural abundance | 50 uM | |
22 | H2O | natural abundance | 90 % | |
23 | D20 | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
24 | PPIase domain of TbPar42 | [U-100% 13C] | 500.0 ~ 550.0 uM | |
25 | potassium phosphate | natural abundance | 50 mM | |
26 | DSS | natural abundance | 50 uM | |
27 | H2O | natural abundance | 90 % | |
28 | D2O | natural abundance | 10 % |
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 Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
19 | PPIase domain of TbPar42 | [U-100% 15N] | 500.0 ~ 550.0 uM | |
20 | potassium phosphate | natural abundance | 50 mM | |
21 | DSS | natural abundance | 50 uM | |
22 | H2O | natural abundance | 90 % | |
23 | D20 | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase domain of TbPar42 | natural abundance | 500.0 ~ 550.0 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 50 uM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase domain of TbPar42 | natural abundance | 500.0 ~ 550.0 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 50 uM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PPIase domain of TbPar42 | natural abundance | 500.0 ~ 550.0 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DSS | natural abundance | 50 uM | |
4 | H2O | natural abundance | 90 % | |
5 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | PPIase domain of TbPar42 | [U-100% 13C; U-100% 15N] | 500.0 ~ 550.0 uM | |
11 | potassium phosphate | natural abundance | 50 mM | |
12 | DSS | natural abundance | 50 uM | |
13 | H2O | natural abundance | 90 % | |
14 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
24 | PPIase domain of TbPar42 | [U-100% 13C] | 500.0 ~ 550.0 uM | |
25 | potassium phosphate | natural abundance | 50 mM | |
26 | DSS | natural abundance | 50 uM | |
27 | H2O | natural abundance | 90 % | |
28 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
24 | PPIase domain of TbPar42 | [U-100% 13C] | 500.0 ~ 550.0 uM | |
25 | potassium phosphate | natural abundance | 50 mM | |
26 | DSS | natural abundance | 50 uM | |
27 | H2O | natural abundance | 90 % | |
28 | D2O | natural abundance | 10 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 99.9% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | PPIase domain of TbPar42 | natural abundance | 500.0 ~ 550.0 uM | |
7 | potassium phosphate | natural abundance | 50 mM | |
8 | DSS | natural abundance | 50 uM | |
9 | D20 | natural abundance | 99.9 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 99.9% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | PPIase domain of TbPar42 | natural abundance | 500.0 ~ 550.0 uM | |
7 | potassium phosphate | natural abundance | 50 mM | |
8 | DSS | natural abundance | 50 uM | |
9 | D20 | natural abundance | 99.9 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 99.9% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | PPIase domain of TbPar42 | natural abundance | 500.0 ~ 550.0 uM | |
7 | potassium phosphate | natural abundance | 50 mM | |
8 | DSS | natural abundance | 50 uM | |
9 | D20 | natural abundance | 99.9 % |
Bruker Avance Ultrashield - 700 MHz
State isotropic, Solvent system 100% D2O, Temperature 273 K, pH 6.26
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
15 | PPIase domain of TbPar42 | [U-100% 15N] | 500.0 ~ 550.0 uM | |
16 | potassium phosphate | natural abundance | 50 mM | |
17 | DSS | natural abundance | 50 uM | |
18 | D20 | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19904_2n87.nef |
Input source #2: Coordindates | 2n87.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
----270-------280-------290-------300-------310-------320-------330-------340-------350-------360--- PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ----370-------380--- GEVSAPVETELGVHLIYRVE |||||||||||||||||||| GEVSAPVETELGVHLIYRVE -------110-------120
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 120 | 0 | 0 | 100.0 |
Content subtype: combined_19904_2n87.nef
Assigned chemical shifts
----270-------280-------290-------300-------310-------320-------330-------340-------350-------360--- PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS ----370-------380--- GEVSAPVETELGVHLIYRVE |||||||||||||||||||| GEVSAPVETELGVHLIYRVE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 718 | 686 | 95.5 |
13C chemical shifts | 542 | 473 | 87.3 |
15N chemical shifts | 132 | 122 | 92.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 244 | 236 | 96.7 |
13C chemical shifts | 240 | 240 | 100.0 |
15N chemical shifts | 116 | 116 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 474 | 450 | 94.9 |
13C chemical shifts | 302 | 233 | 77.2 |
15N chemical shifts | 16 | 6 | 37.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 67 | 66 | 98.5 |
13C chemical shifts | 67 | 65 | 97.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 53 | 52 | 98.1 |
13C chemical shifts | 52 | 0 | 0.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
----270-------280-------290-------300-------310-------320-------330-------340-------350-------360--- PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS ----370-------380--- GEVSAPVETELGVHLIYRVE ||||| |||||||||||||| GEVSA.VETELGVHLIYRVE
----270-------280-------290-------300-------310-------320-------330-------340-------350-------360--- PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS | |||||||||||||| | ||||||||||||||| |||||||||| |||| | | ||| | || || .T..HFYHVLVKHKDVRR....A.........RSRADAINLAQAILA........SLDEFVQVVR.FSEC..A.R.GDL...........F..VA..LK. ----270-------280-------290-------300-------310-------320-------330-------340-------350-------360--- ----370-------380--- GEVSAPVETELGVHLIYRVE || | | | |||| ||| GE.S..V.T..GVHL.YRV ----370-------380--
Dihedral angle restraints
----270-------280-------290-------300-------310-------320-------330-------340-------350-------360--- PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PTERHFYHVLVKHKDVRRPSSLAPRNKGEKITRSRADAINLAQAILAQHKERKTWSLDEFVQVVRDFSECGSAKRDGDLGMVESGTYTEGFDTVAFSLKS ----370-------380--- GEVSAPVETELGVHLIYRVE |||||||||||||||||||| GEVSAPVETELGVHLIYRVE