E. coli Protein
ANNETSKSVT FPKCEDLDAA GIAASVKRDY QQNRVARWAD DQKIVGQADP VAWVSLQDIQ GKDDKWSVPL TVRGKSADIH YQVSVDCKAG MAEYQRRLE
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS14:SG | 1:CYS87:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 62.0 % (698 of 1125) | 65.4 % (383 of 586) | 57.6 % (247 of 429) | 61.8 % (68 of 110) |
Backbone | 62.1 % (365 of 588) | 68.0 % (136 of 200) | 56.5 % (165 of 292) | 66.7 % (64 of 96) |
Sidechain | 63.2 % (399 of 631) | 64.0 % (247 of 386) | 64.1 % (148 of 231) | 28.6 % (4 of 14) |
Aromatic | 52.7 % (39 of 74) | 54.1 % (20 of 37) | 50.0 % (17 of 34) | 66.7 % (2 of 3) |
Methyl | 75.5 % (77 of 102) | 76.5 % (39 of 51) | 74.5 % (38 of 51) |
1. E coli protein
ANNETSKSVT FPKCEDLDAA GIAASVKRDY QQNRVARWAD DQKIVGQADP VAWVSLQDIQ GKDDKWSVPL TVRGKSADIH YQVSVDCKAG MAEYQRRLESolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | 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 | 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 |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian Unity - 500 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 6.5, Details 50 mM HEPES pH 6.5 100 mM NaCl 0.1 mM TCEP 0.1 mM PMSF
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E coli protein | [U-100% 13C; U-100% 15N] | 0.5 ~ 1.0 mM | |
2 | HEPES | natural abundance | 50 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | TCEP | natural abundance | 0.1 mM | |
5 | PMSF | natural abundance | 0.1 mM | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_18332_2lqv.nef |
Input source #2: Coordindates | 2lqv.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:35:CYS:SG | A:108:CYS:SG | oxidized, CA 54.045, CB 40.904 ppm | oxidized, CA 57.07, CB 40.994 ppm | 2.038 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- ANNETSKSVTFPKCEDLDAAGIAASVKRDYQQNRVARWADDQKIVGQADPVAWVSLQDIQGKDDKWSVPLTVRGKSADIHYQVSVDCKAGMAEYQRRLEH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ANNETSKSVTFPKCEDLDAAGIAASVKRDYQQNRVARWADDQKIVGQADPVAWVSLQDIQGKDDKWSVPLTVRGKSADIHYQVSVDCKAGMAEYQRRLEH --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ----- HHHHH ||||| HHHHH -----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 105 | 0 | 0 | 100.0 |
Content subtype: combined_18332_2lqv.nef
Assigned chemical shifts
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- ANNETSKSVTFPKCEDLDAAGIAASVKRDYQQNRVARWADDQKIVGQADPVAWVSLQDIQGKDDKWSVPLTVRGKSADIHYQVSVDCKAGMAEYQRRLEH ||||| ||||||||||||||||||||||||| || ||||||||||||||||||||||||||||||| ||||||||||| .NNETS.SVTFPKCEDLDAAGIAASVKRDYQQ............VG...PVAWVSLQDIQGKDDKWSVPLTVRGKSADIH..VSVDCKAGMAE -------30--------40--------50--------60--------70--------80--------90-------100-------110---- ----- HHHHH
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 622 | 382 | 61.4 |
13C chemical shifts | 459 | 239 | 52.1 |
15N chemical shifts | 122 | 67 | 54.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 212 | 136 | 64.2 |
13C chemical shifts | 210 | 90 | 42.9 |
15N chemical shifts | 102 | 63 | 61.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 410 | 246 | 60.0 |
13C chemical shifts | 249 | 149 | 59.8 |
15N chemical shifts | 20 | 4 | 20.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 52 | 40 | 76.9 |
13C chemical shifts | 52 | 38 | 73.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 20 | 40.8 |
13C chemical shifts | 46 | 17 | 37.0 |
15N chemical shifts | 3 | 2 | 66.7 |
Covalent bonds
Distance restraints
-------30--------40--------50--------60--------70--------80--------90-------100-------110-------120- ANNETSKSVTFPKCEDLDAAGIAASVKRDYQQNRVARWADDQKIVGQADPVAWVSLQDIQGKDDKWSVPLTVRGKSADIHYQVSVDCKAGMAEYQRRLEH ||| ||||||||||||||||||||||||| || |||||||||||||||||||||||||||||| ||||||||||| ..NET..SVTFPKCEDLDAAGIAASVKRDYQQ............VG...PVAWVSLQDIQGKDDKWSVPLTVRGKSADI...VSVDCKAGMAE -------30--------40--------50--------60--------70--------80--------90-------100-------110---- ----- HHHHH