NMR structure of the apo-form of the flavoprotein YP_193882.1 from Lactobacillus acidophilus NCFM
GMAKKTLILY YSWSGETKKM AEKINSEIKD SELKEVKVSE GTFDADMYKT SDIALDQIQG NKDFPEIQLD NIDYNNYDLI LIGSPVWSGY PATPIKTLLD QMKNYRGEVA SFFTSAGTNH KAYVSHFNEW ADGLNVIGVA RDDSEVDKWS K
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 84.1 % (1491 of 1772) | 85.3 % (783 of 918) | 81.6 % (563 of 690) | 88.4 % (145 of 164) |
Backbone | 86.2 % (774 of 898) | 87.3 % (269 of 308) | 84.7 % (375 of 443) | 88.4 % (130 of 147) |
Sidechain | 83.4 % (847 of 1015) | 84.3 % (514 of 610) | 82.0 % (318 of 388) | 88.2 % (15 of 17) |
Aromatic | 63.5 % (108 of 170) | 77.6 % (66 of 85) | 48.1 % (39 of 81) | 75.0 % (3 of 4) |
Methyl | 95.4 % (145 of 152) | 94.7 % (72 of 76) | 96.1 % (73 of 76) |
1. entity
GMAKKTLILY YSWSGETKKM AEKINSEIKD SELKEVKVSE GTFDADMYKT SDIALDQIQG NKDFPEIQLD NIDYNNYDLI LIGSPVWSGY PATPIKTLLD QMKNYRGEVA SFFTSAGTNH KAYVSHFNEW ADGLNVIGVA RDDSEVDKWS KSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | 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 - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 5 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 308 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 5 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 308 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 5 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 308 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 50 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_25567_2n1m.nef |
Input source #2: Coordindates | 2n1m.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 GMAKKTLILYYSWSGETKKMAEKINSEIKDSELKEVKVSEGTFDADMYKTSDIALDQIQGNKDFPEIQLDNIDYNNYDLILIGSPVWSGYPATPIKTLLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GMAKKTLILYYSWSGETKKMAEKINSEIKDSELKEVKVSEGTFDADMYKTSDIALDQIQGNKDFPEIQLDNIDYNNYDLILIGSPVWSGYPATPIKTLLD -------110-------120-------130-------140-------150- QMKNYRGEVASFFTSAGTNHKAYVSHFNEWADGLNVIGVARDDSEVDKWSK ||||||||||||||||||||||||||||||||||||||||||||||||||| QMKNYRGEVASFFTSAGTNHKAYVSHFNEWADGLNVIGVARDDSEVDKWSK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 151 | 0 | 0 | 100.0 |
Content subtype: combined_25567_2n1m.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GMAKKTLILYYSWSGETKKMAEKINSEIKDSELKEVKVSEGTFDADMYKTSDIALDQIQGNKDFPEIQLDNIDYNNYDLILIGSPVWSGYPATPIKTLLD ||||||||||| || ||||||||||||||||||||||||| || ||||| || |||| ||||||||||||||||||||||||||||||||||||| GMAKKTLILYY..SG.TKKMAEKINSEIKDSELKEVKVSEG..DA.MYKTS..AL..IQGN..FPEIQLDNIDYNNYDLILIGSPVWSGYPATPIKTLLD -------110-------120-------130-------140-------150- QMKNYRGEVASFFTSAGTNHKAYVSHFNEWADGLNVIGVARDDSEVDKWSK ||||||||||||||||||||||||||||||||||||||||||||||||||| QMKNYRGEVASFFTSAGTNHKAYVSHFNEWADGLNVIGVARDDSEVDKWSK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 918 | 795 | 86.6 |
13C chemical shifts | 690 | 551 | 79.9 |
15N chemical shifts | 166 | 140 | 84.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 308 | 269 | 87.3 |
13C chemical shifts | 302 | 235 | 77.8 |
15N chemical shifts | 147 | 125 | 85.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 610 | 526 | 86.2 |
13C chemical shifts | 388 | 316 | 81.4 |
15N chemical shifts | 19 | 15 | 78.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 80 | 75 | 93.8 |
13C chemical shifts | 80 | 76 | 95.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 85 | 66 | 77.6 |
13C chemical shifts | 81 | 39 | 48.1 |
15N chemical shifts | 4 | 3 | 75.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GMAKKTLILYYSWSGETKKMAEKINSEIKDSELKEVKVSEGTFDADMYKTSDIALDQIQGNKDFPEIQLDNIDYNNYDLILIGSPVWSGYPATPIKTLLD |||||||||| | ||||||||||||||||||||||||| |||| || |||| ||||||||||||||||||||||||||||||||||||| .MAKKTLILYY...G.TKKMAEKINSEIKDSELKEVKVSEG......YKTS..AL..IQGN..FPEIQLDNIDYNNYDLILIGSPVWSGYPATPIKTLLD -------110-------120-------130-------140-------150- QMKNYRGEVASFFTSAGTNHKAYVSHFNEWADGLNVIGVARDDSEVDKWSK ||||||||||||||||||||||||||||||||||||||||||||||||||| QMKNYRGEVASFFTSAGTNHKAYVSHFNEWADGLNVIGVARDDSEVDKWSK