Solution structure of ComGC from Streptococcus pneumoniae
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 74.7 % (594 of 795) | 70.1 % (295 of 421) | 80.7 % (238 of 295) | 77.2 % (61 of 79) |
Backbone | 89.1 % (369 of 414) | 84.5 % (120 of 142) | 92.6 % (188 of 203) | 88.4 % (61 of 69) |
Sidechain | 64.3 % (287 of 446) | 62.7 % (175 of 279) | 71.3 % (112 of 157) | 0.0 % (0 of 10) |
Aromatic | 33.3 % (8 of 24) | 66.7 % (8 of 12) | 0.0 % (0 of 12) | |
Methyl | 66.7 % (44 of 66) | 69.7 % (23 of 33) | 63.6 % (21 of 33) |
1. entity 1
TKQKEAVNDK GKAAVVKVVE SQAELYSLEK NEDASLRKLQ ADGRITEEQA KAYKEYNDKN GGANRKVNDSolvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Solvent system 80% H2O, 20%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 500 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 4 % Hexanol/PEG, 80% H2O, 20%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | ComGC | [U-13C; U-15N] | 500 uM | |
6 | DSS | natural abundance | 0.25 mM | |
7 | Hexanol/PEG | natural abundance | 4 % | |
8 | NaCl | natural abundance | 50 mM | |
9 | Tris | 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 | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Varian DD2 - 800 MHz
State anisotropic, Solvent system 80% H2O, 20%D20, Pressure 1 Pa, Temperature 298 K, pH 7.5, Details 500 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 4 % Hexanol/PEG, 80% H2O, 20%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | ComGC | [U-13C; U-15N] | 500 uM | |
6 | DSS | natural abundance | 0.25 mM | |
7 | Hexanol/PEG | natural abundance | 4 % | |
8 | NaCl | natural abundance | 50 mM | |
9 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Bruker AVIII - 600 MHz
State isotropic, Solvent system 90% H2O, 10%D20, Pressure 1 Pa, Temperature 283 K, pH 7.5, Details 900 uM [U-13C; U-15N] ComGC, 50 mM Tris, 50 mM NaCl, 0.25 mM DSS, 90% H2O, 10%D20
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ComGC | [U-13C; U-15N] | 900 uM | |
2 | DSS | natural abundance | 0.25 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | Tris | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_34112_5nca.nef |
Input source #2: Coordindates | 5nca.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
40-------50--------60--------70--------80--------90-------100-------- TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND --------10--------20--------30--------40--------50--------60---------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 69 | 0 | 0 | 100.0 |
Content subtype: combined_34112_5nca.nef
Assigned chemical shifts
40-------50--------60--------70--------80--------90-------100-------- TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND ||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||| TKQKEAVNDKGKAAVVK.VESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
60 | SER | HG | 4.928 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 421 | 295 | 70.1 |
13C chemical shifts | 295 | 236 | 80.0 |
15N chemical shifts | 82 | 61 | 74.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 142 | 122 | 85.9 |
13C chemical shifts | 138 | 125 | 90.6 |
15N chemical shifts | 69 | 61 | 88.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 279 | 173 | 62.0 |
13C chemical shifts | 157 | 111 | 70.7 |
15N chemical shifts | 13 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 33 | 23 | 69.7 |
13C chemical shifts | 33 | 20 | 60.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 12 | 8 | 66.7 |
13C chemical shifts | 12 | 0 | 0.0 |
Distance restraints
40-------50--------60--------70--------80--------90-------100-------- TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND |||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..QKEAVN.KGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND
Dihedral angle restraints
40-------50--------60--------70--------80--------90-------100-------- TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....EAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGAN 40-------50--------60--------70--------80--------90-------100---
40-------50--------60--------70--------80--------90-------100-------- TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....EAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGAN 40-------50--------60--------70--------80--------90-------100---
RDC restraints
40-------50--------60--------70--------80--------90-------100-------- TKQKEAVNDKGKAAVVKVVESQAELYSLEKNEDASLRKLQADGRITEEQAKAYKEYNDKNGGANRKVND | |||| | | || | || ||||| ||||| | || ||| |||| || ||||||| .K.KEAV.D.G........ES.A......KN.DASLR.LQADG.I.EE..KAY.EYND.NG.ANRKVND