Solution structure of CsgF in DHPC micelles
MAGTMTFQFR NPNFGGNPNN GAFLLNSAQA QNSYKDPSYN DDFGIETPSA LDNFTQAIQS QILGGLLSNI NTGKPGRMVT NDYIVDIANR DGQLQLNVTD RKTGQTSTIQ VSGLQNNSTD FHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 79.1 % (1131 of 1429) | 77.3 % (572 of 740) | 80.6 % (435 of 540) | 83.2 % (124 of 149) |
Backbone | 89.0 % (669 of 752) | 87.0 % (227 of 261) | 88.9 % (328 of 369) | 93.4 % (114 of 122) |
Sidechain | 71.6 % (567 of 792) | 72.0 % (345 of 479) | 74.1 % (212 of 286) | 37.0 % (10 of 27) |
Aromatic | 16.9 % (20 of 118) | 18.6 % (11 of 59) | 15.3 % (9 of 59) | |
Methyl | 88.8 % (103 of 116) | 89.7 % (52 of 58) | 87.9 % (51 of 58) |
1. entity 1
MAGTMTFQFR NPNFGGNPNN GAFLLNSAQA QNSYKDPSYN DDFGIETPSA LDNFTQAIQS QILGGLLSNI NTGKPGRMVT NDYIVDIANR DGQLQLNVTD RKTGQTSTIQ VSGLQNNSTD FHHHHHHSolvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 310 K, pH 6.5, Details 400 uM [U-13C; U-15N] CsgF, 94% H2O/6% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CsgF | [U-13C; U-15N] | 400 uM | |
2 | potassium phosphate | natural abundance | 50 mM | |
3 | DHPC | natural abundance | 100 mM | |
4 | NaN3 | natural abundance | 0.05 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34052_5m1u.nef |
Input source #2: Coordindates | 5m1u.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 MAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD -------110-------120------- RKTGQTSTIQVSGLQNNSTDFHHHHHH ||||||||||||||||||||||||||| RKTGQTSTIQVSGLQNNSTDFHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 127 | 0 | 0 | 100.0 |
Content subtype: combined_34052_5m1u.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD |||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...TMTFQFRN.NFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120------- RKTGQTSTIQVSGLQNNSTDFHHHHHH ||||||||||||||||||||| RKTGQTSTIQVSGLQNNSTDF -------110-------120-
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 740 | 565 | 76.4 |
13C chemical shifts | 540 | 428 | 79.3 |
15N chemical shifts | 153 | 122 | 79.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 261 | 225 | 86.2 |
13C chemical shifts | 254 | 219 | 86.2 |
15N chemical shifts | 122 | 113 | 92.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 479 | 340 | 71.0 |
13C chemical shifts | 286 | 209 | 73.1 |
15N chemical shifts | 31 | 9 | 29.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 61 | 53 | 86.9 |
13C chemical shifts | 61 | 51 | 83.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 59 | 6 | 10.2 |
13C chemical shifts | 59 | 6 | 10.2 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD ||||||| ||| ||| ||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....MTFQFRN.NFG.NPN.GAFLLNSAQAQ.SYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120------- RKTGQTSTIQVSGLQNNSTDFHHHHHH |||||||||||||||| || RKTGQTSTIQVSGLQN..TD -------110-------120
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MAGTMTFQFRNPNFGGNPNNGAFLLNSAQAQNSYKDPSYNDDFGIETPSALDNFTQAIQSQILGGLLSNINTGKPGRMVTNDYIVDIANRDGQLQLNVTD -------110-------120------- RKTGQTSTIQVSGLQNNSTDFHHHHHH ||||||||||||||||||||||||||| RKTGQTSTIQVSGLQNNSTDFHHHHHH