NMR solution structure of KP-TerB, a tellurite resistance protein from Klebsiella pneumoniae
MSFFDKVKGA LTSGREELTR QVGRYKNKKF MQGTVAVCAR IAVASDGVSS EEKQKMIGFL RSSEELKVFD TAEVIEFFNK LVTSFDFDLE IGKGETMKYI LALKDQPEAA QLALRVGIAV AKSDGNFDDD EKSAVREIAR SLGFDPAEFG LLEHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 94.8 % (1753 of 1849) | 94.3 % (904 of 959) | 95.3 % (691 of 725) | 95.8 % (158 of 165) |
Backbone | 95.9 % (911 of 950) | 95.7 % (314 of 328) | 96.1 % (447 of 465) | 95.5 % (150 of 157) |
Sidechain | 94.0 % (983 of 1046) | 93.5 % (590 of 631) | 94.6 % (385 of 407) | 100.0 % (8 of 8) |
Aromatic | 86.3 % (138 of 160) | 86.3 % (69 of 80) | 86.3 % (69 of 80) | |
Methyl | 98.2 % (167 of 170) | 96.5 % (82 of 85) | 100.0 % (85 of 85) |
1. KP-TerB
MSFFDKVKGA LTSGREELTR QVGRYKNKKF MQGTVAVCAR IAVASDGVSS EEKQKMIGFL RSSEELKVFD TAEVIEFFNK LVTSFDFDLE IGKGETMKYI LALKDQPEAA QLALRVGIAV AKSDGNFDDD EKSAVREIAR SLGFDPAEFG LLEHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbons | 0.0 ppm | external | indirect | 1.0 |
1H | DSS | methyl carbons | 0.0 ppm | external | direct | 1.0 |
15N | [15N] ammonium chloride | nitrogen | 0.0 ppm | external | indirect | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbons | 0.0 ppm | external | indirect | 1.0 |
1H | DSS | methyl carbons | 0.0 ppm | external | direct | 1.0 |
15N | [15N] ammonium chloride | nitrogen | 0.0 ppm | external | indirect | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbons | 0.0 ppm | external | indirect | 1.0 |
1H | DSS | methyl carbons | 0.0 ppm | external | direct | 1.0 |
15N | [15N] ammonium chloride | nitrogen | 0.0 ppm | external | indirect | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl carbons | 0.0 ppm | external | indirect | 1.0 |
1H | DSS | methyl carbons | 0.0 ppm | external | direct | 1.0 |
15N | [15N] ammonium chloride | nitrogen | 0.0 ppm | external | indirect | 1.0 |
Bruker Avance - 800 MHz with a cryogenic probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Bruker Avance - 800 MHz with a cryogenic probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Bruker Avance - 800 MHz with a cryogenic probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Bruker Avance - 800 MHz with a cryogenic probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Bruker Avance - 800 MHz with a cryogenic probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Bruker Avance - 800 MHz with a cryogenic probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Bruker Avance - 800 MHz with a cryogenic probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Bruker Avance - 800 MHz with a cryogenic probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KP-TerB | [U-99% 13C; U-99% 15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-100% 2H] | 10 % | |
3 | H2O | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15574_2jxu.nef |
Input source #2: Coordindates | 2jxu.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 MSFFDKVKGALTSGREELTRQVGRYKNKKFMQGTVAVCARIAVASDGVSSEEKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFDFDLEIGKGETMKYI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MSFFDKVKGALTSGREELTRQVGRYKNKKFMQGTVAVCARIAVASDGVSSEEKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFDFDLEIGKGETMKYI -------110-------120-------130-------140-------150--- LALKDQPEAAQLALRVGIAVAKSDGNFDDDEKSAVREIARSLGFDPAEFGLLE ||||||||||||||||||||||||||||||||||||||||||||||||||||| LALKDQPEAAQLALRVGIAVAKSDGNFDDDEKSAVREIARSLGFDPAEFGLLE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 153 | 0 | 0 | 100.0 |
Content subtype: combined_15574_2jxu.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSFFDKVKGALTSGREELTRQVGRYKNKKFMQGTVAVCARIAVASDGVSSEEKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFDFDLEIGKGETMKYI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..FFDKVKGALTSGREELTRQVGRYKNKKFMQGTVAVCARIAVASDGVSSEEKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFDFDLEIGKGETMKYI -------110-------120-------130-------140-------150--- LALKDQPEAAQLALRVGIAVAKSDGNFDDDEKSAVREIARSLGFDPAEFGLLE ||||||||||||||||||||||||||||||||||||||||||||||||||||| LALKDQPEAAQLALRVGIAVAKSDGNFDDDEKSAVREIARSLGFDPAEFGLLE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 923 | 892 | 96.6 |
13C chemical shifts | 695 | 684 | 98.4 |
15N chemical shifts | 167 | 156 | 93.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 316 | 310 | 98.1 |
13C chemical shifts | 306 | 302 | 98.7 |
15N chemical shifts | 151 | 148 | 98.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 607 | 582 | 95.9 |
13C chemical shifts | 389 | 382 | 98.2 |
15N chemical shifts | 16 | 8 | 50.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 89 | 83 | 93.3 |
13C chemical shifts | 89 | 85 | 95.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 68 | 68 | 100.0 |
13C chemical shifts | 68 | 68 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSFFDKVKGALTSGREELTRQVGRYKNKKFMQGTVAVCARIAVASDGVSSEEKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFDFDLEIGKGETMKYI |||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| ..FFDKVKGALTSGREELTRQVGRYKNKKFMQGTVAVCARIAVASDGVSS.EKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFDFDLEIGKGETMKYI -------110-------120-------130-------140-------150--- LALKDQPEAAQLALRVGIAVAKSDGNFDDDEKSAVREIARSLGFDPAEFGLLE ||||||||||||||||||||||||||||||||||||||||||||||||||||| LALKDQPEAAQLALRVGIAVAKSDGNFDDDEKSAVREIARSLGFDPAEFGLLE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSFFDKVKGALTSGREELTRQVGRYKNKKFMQGTVAVCARIAVASDGVSSEEKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFDFDLEIGKGETMKYI |||||||||| ||||||||||||||| ||||||||||| |||||||||||||| ||||||||||| ............SGREELTRQV.....KKFMQGTVAVCARIA.........EKQKMIGFLRS.......DTAEVIEFFNKLVT......EIGKGETMKYI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150--- LALKDQPEAAQLALRVGIAVAKSDGNFDDDEKSAVREIARSLGFDPAEFGLLE ||| ||||||||||||||||| |||||||||||| LAL..QPEAAQLALRVGIAVAK........EKSAVREIARSL -------110-------120-------130-------140--
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSFFDKVKGALTSGREELTRQVGRYKNKKFMQGTVAVCARIAVASDGVSSEEKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFDFDLEIGKGETMKYI ||||||||||||| |||||||||||||||||| ||||||||||||||||||||||||||||||||||||| ||||||||||||| ...........TSGREELTRQVGR..NKKFMQGTVAVCARIAVA.....SEEKQKMIGFLRSSEELKVFDTAEVIEFFNKLVTSFD.DLEIGKGETMKYI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150--- LALKDQPEAAQLALRVGIAVAKSDGNFDDDEKSAVREIARSLGFDPAEFGLLE |||||||||||||||||||||||| ||||||||||||||| LALKDQPEAAQLALRVGIAVAKSD...DDDEKSAVREIARSL -------110-------120-------130-------140--