Solution Structure of Cyanobacterial PsbP (CyanoP) from Synechocystis sp. PCC 6803
GPLGSCGGVG IASLQRYSDT KDGYEFLYPN GWIGVDVKGA SPGVDVVFRD LIERDENLSV IISEIPSDKT LTDLGTATDV GYRFMKTVND ASQGDRQAEL INAEARDEDG QVYYTLEYRV LVGDNVERHD LASVTTNRGK LITFDLSTAE DRWDTVKSLF DTVASSFHVY
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.6 % (1710 of 1887) | 92.3 % (890 of 964) | 86.3 % (643 of 745) | 99.4 % (177 of 178) |
Backbone | 98.7 % (999 of 1012) | 98.0 % (345 of 352) | 99.0 % (489 of 494) | 99.4 % (165 of 166) |
Sidechain | 83.9 % (863 of 1029) | 89.1 % (545 of 612) | 75.6 % (306 of 405) | 100.0 % (12 of 12) |
Aromatic | 48.7 % (76 of 156) | 89.7 % (70 of 78) | 5.3 % (4 of 76) | 100.0 % (2 of 2) |
Methyl | 96.5 % (195 of 202) | 97.0 % (98 of 101) | 96.0 % (97 of 101) |
1. entity
GPLGSCGGVG IASLQRYSDT KDGYEFLYPN GWIGVDVKGA SPGVDVVFRD LIERDENLSV IISEIPSDKT LTDLGTATDV GYRFMKTVND ASQGDRQAEL INAEARDEDG QVYYTLEYRV LVGDNVERHD LASVTTNRGK LITFDLSTAE DRWDTVKSLF DTVASSFHVYSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PsbP | [U-100% 15N] | 0.4 mM | |
2 | TCEP | natural abundance | 5 mM | |
3 | sodium phosphate | natural abundance | 25 mM | |
4 | sodium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PsbP | [U-100% 13C; U-100% 15N] | 0.4 mM | |
8 | TCEP | natural abundance | 5 mM | |
9 | sodium phosphate | natural abundance | 25 mM | |
10 | sodium chloride | natural abundance | 10 mM | |
11 | H2O | natural abundance | 95 % | |
12 | 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 - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PsbP | [U-100% 13C; U-100% 15N] | 0.4 mM | |
8 | TCEP | natural abundance | 5 mM | |
9 | sodium phosphate | natural abundance | 25 mM | |
10 | sodium chloride | natural abundance | 10 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PsbP | [U-100% 13C; U-100% 15N] | 0.4 mM | |
8 | TCEP | natural abundance | 5 mM | |
9 | sodium phosphate | natural abundance | 25 mM | |
10 | sodium chloride | natural abundance | 10 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PsbP | [U-100% 13C; U-100% 15N] | 0.4 mM | |
8 | TCEP | natural abundance | 5 mM | |
9 | sodium phosphate | natural abundance | 25 mM | |
10 | sodium chloride | natural abundance | 10 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PsbP | [U-100% 13C; U-100% 15N] | 0.4 mM | |
8 | TCEP | natural abundance | 5 mM | |
9 | sodium phosphate | natural abundance | 25 mM | |
10 | sodium chloride | natural abundance | 10 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PsbP | [U-100% 13C; U-100% 15N] | 0.4 mM | |
8 | TCEP | natural abundance | 5 mM | |
9 | sodium phosphate | natural abundance | 25 mM | |
10 | sodium chloride | natural abundance | 10 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PsbP | [U-100% 13C; U-100% 15N] | 0.4 mM | |
8 | TCEP | natural abundance | 5 mM | |
9 | sodium phosphate | natural abundance | 25 mM | |
10 | sodium chloride | natural abundance | 10 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | PsbP | [U-100% 13C; U-100% 15N] | 0.4 mM | |
8 | TCEP | natural abundance | 5 mM | |
9 | sodium phosphate | natural abundance | 25 mM | |
10 | sodium chloride | natural abundance | 10 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PsbP | [U-100% 15N] | 0.4 mM | |
2 | TCEP | natural abundance | 5 mM | |
3 | sodium phosphate | natural abundance | 25 mM | |
4 | sodium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298.15 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PsbP | [U-100% 15N] | 0.4 mM | |
2 | TCEP | natural abundance | 5 mM | |
3 | sodium phosphate | natural abundance | 25 mM | |
4 | sodium chloride | natural abundance | 10 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18167_2lnj.nef |
Input source #2: Coordindates | 2lnj.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
-20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------1 GPLGSCGGVGIASLQRYSDTKDGYEFLYPNGWIGVDVKGASPGVDVVFRDLIERDENLSVIISEIPSDKTLTDLGTATDVGYRFMKTVNDASQGDRQAEL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPLGSCGGVGIASLQRYSDTKDGYEFLYPNGWIGVDVKGASPGVDVVFRDLIERDENLSVIISEIPSDKTLTDLGTATDVGYRFMKTVNDASQGDRQAEL --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 20-------130-------140-------150-------160-------170-------180-------- INAEARDEDGQVYYTLEYRVLVGDNVERHDLASVTTNRGKLITFDLSTAEDRWDTVKSLFDTVASSFHVY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| INAEARDEDGQVYYTLEYRVLVGDNVERHDLASVTTNRGKLITFDLSTAEDRWDTVKSLFDTVASSFHVY -------110-------120-------130-------140-------150-------160-------170
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 170 | 0 | 0 | 100.0 |
Content subtype: combined_18167_2lnj.nef
Assigned chemical shifts
-20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------1 GPLGSCGGVGIASLQRYSDTKDGYEFLYPNGWIGVDVKGASPGVDVVFRDLIERDENLSVIISEIPSDKTLTDLGTATDVGYRFMKTVNDASQGDRQAEL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .PLGSCGGVGIASLQRYSDTKDGYEFLYPNGWIGVDVKGASPGVDVVFRDLIERDENLSVIISEIPSDKTLTDLGTATDVGYRFMKTVNDASQGDRQAEL 20-------130-------140-------150-------160-------170-------180-------- INAEARDEDGQVYYTLEYRVLVGDNVERHDLASVTTNRGKLITFDLSTAEDRWDTVKSLFDTVASSFHVY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| INAEARDEDGQVYYTLEYRVLVGDNVERHDLASVTTNRGKLITFDLSTAEDRWDTVKSLFDTVASSFHVY
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
33 | GLN | CD | 180.334 |
111 | GLN | CD | 180.831 |
115 | GLN | CD | 180.42 |
143 | ASN | CG | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 964 | 908 | 94.2 |
13C chemical shifts | 745 | 643 | 86.3 |
15N chemical shifts | 188 | 177 | 94.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 352 | 349 | 99.1 |
13C chemical shifts | 340 | 338 | 99.4 |
15N chemical shifts | 166 | 165 | 99.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 612 | 559 | 91.3 |
13C chemical shifts | 405 | 305 | 75.3 |
15N chemical shifts | 22 | 12 | 54.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 102 | 102 | 100.0 |
13C chemical shifts | 102 | 100 | 98.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 78 | 68 | 87.2 |
13C chemical shifts | 76 | 0 | 0.0 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
-20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------1 GPLGSCGGVGIASLQRYSDTKDGYEFLYPNGWIGVDVKGASPGVDVVFRDLIERDENLSVIISEIPSDKTLTDLGTATDVGYRFMKTVNDASQGDRQAEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..L.SCGGVGIASLQRYSDTKDGYEFLYPNGWIGVDVKGASPGVDVVFRDLIERDENLSVIISEIPSDKTLTDLGTATDVGYRFMKTVNDASQGDRQAEL 20-------130-------140-------150-------160-------170-------180-------- INAEARDEDGQVYYTLEYRVLVGDNVERHDLASVTTNRGKLITFDLSTAEDRWDTVKSLFDTVASSFHVY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| INAEARDEDGQVYYTLEYRVLVGDNVERHDLASVTTNRGKLITFDLSTAEDRWDTVKSLFDTVASSFHVY
Dihedral angle restraints
-20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------1 GPLGSCGGVGIASLQRYSDTKDGYEFLYPNGWIGVDVKGASPGVDVVFRDLIERDENLSVIISEIPSDKTLTDLGTATDVGYRFMKTVNDASQGDRQAEL ||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .PLGSC.GVGIASLQRYSDTKDGYEFLYPNGWIGVDVKGASPGVDVVFRDLIERDENLSVIISEIPSDKTLTDLGTATDVGYRFMKTVNDASQGDRQAEL 20-------130-------140-------150-------160-------170-------180-------- INAEARDEDGQVYYTLEYRVLVGDNVERHDLASVTTNRGKLITFDLSTAEDRWDTVKSLFDTVASSFHVY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| INAEARDEDGQVYYTLEYRVLVGDNVERHDLASVTTNRGKLITFDLSTAEDRWDTVKSLFDTVASSFHVY