1H, 13C, and 15N NMR assignments for AlgH, a putative transcriptional regulator from Pseudomonas aeruginosa
MKQSSPTYLK HHFLIAMPHM ADPNFAQTVT YLVEHNEQGA MGLVINRPSG LNLAEVLEQL KPDALPPARC QHIDIYNGGP VQTDRGFVLH PSGLSYQSTL ELGELAMSTS QDVLFAIAAG TGPEKSLISL GYAGWEAGQL EAELSDNAWL TCPADPAILF DLPPEERLSA AAARLGVNLS LLTAQAGHA
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.0 % (2043 of 2106) | 96.4 % (1043 of 1082) | 97.6 % (810 of 830) | 97.9 % (190 of 194) |
Backbone | 98.9 % (1094 of 1106) | 98.9 % (375 of 379) | 98.7 % (545 of 552) | 99.4 % (174 of 175) |
Sidechain | 95.4 % (1120 of 1174) | 95.0 % (668 of 703) | 96.5 % (436 of 452) | 84.2 % (16 of 19) |
Aromatic | 93.0 % (132 of 142) | 94.4 % (67 of 71) | 94.2 % (65 of 69) | 0.0 % (0 of 2) |
Methyl | 99.6 % (233 of 234) | 100.0 % (117 of 117) | 99.1 % (116 of 117) |
1. AlgH
MKQSSPTYLK HHFLIAMPHM ADPNFAQTVT YLVEHNEQGA MGLVINRPSG LNLAEVLEQL KPDALPPARC QHIDIYNGGP VQTDRGFVLH PSGLSYQSTL ELGELAMSTS QDVLFAIAAG TGPEKSLISL GYAGWEAGQL EAELSDNAWL TCPADPAILF DLPPEERLSA AAARLGVNLS LLTAQAGHATemperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
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 |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Varian INOVA - 600 MHz Triple resonance; cryoprobe.
State isotropic, Temperature 298 (±0.1) K, pH 7.0 (±0.02)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AlgH | [U-99% 13C; U-99% 15N] | 1.3 mM | |
2 | potassium phosphate | 10 mM | ||
3 | KCl | 10 mM | ||
4 | DTT | 5 mM | ||
5 | D2O | 8 % | ||
6 | H2O | 92 % | ||
7 | Sodium azide | 0.02 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_6644_2mui.nef |
Input source #2: Coordindates | 2mui.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 MKQSSPTYLKHHFLIAMPHMADPNFAQTVTYLVEHNEQGAMGLVINRPSGLNLAEVLEQLKPDALPPARCQHIDIYNGGPVQTDRGFVLHPSGLSYQSTL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MKQSSPTYLKHHFLIAMPHMADPNFAQTVTYLVEHNEQGAMGLVINRPSGLNLAEVLEQLKPDALPPARCQHIDIYNGGPVQTDRGFVLHPSGLSYQSTL -------110-------120-------130-------140-------150-------160-------170-------180--------- ELGELAMSTSQDVLFAIAAGTGPEKSLISLGYAGWEAGQLEAELSDNAWLTCPADPAILFDLPPEERLSAAAARLGVNLSLLTAQAGHA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ELGELAMSTSQDVLFAIAAGTGPEKSLISLGYAGWEAGQLEAELSDNAWLTCPADPAILFDLPPEERLSAAAARLGVNLSLLTAQAGHA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 189 | 0 | 0 | 100.0 |
Content subtype: combined_6644_2mui.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKQSSPTYLKHHFLIAMPHMADPNFAQTVTYLVEHNEQGAMGLVINRPSGLNLAEVLEQLKPDALPPARCQHIDIYNGGPVQTDRGFVLHPSGLSYQSTL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .KQSSPTYLKHHFLIAMPHMADPNFAQTVTYLVEHNEQGAMGLVINRPSGLNLAEVLEQLKPDALPPARCQHIDIYNGGPVQTDRGFVLHPSGLSYQSTL -------110-------120-------130-------140-------150-------160-------170-------180--------- ELGELAMSTSQDVLFAIAAGTGPEKSLISLGYAGWEAGQLEAELSDNAWLTCPADPAILFDLPPEERLSAAAARLGVNLSLLTAQAGHA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ELGELAMSTSQDVLFAIAAGTGPEKSLISLGYAGWEAGQLEAELSDNAWLTCPADPAILFDLPPEERLSAAAARLGVNLSLLTAQAGHA
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
19 | HIS | HD1 | 10.82 |
90 | HIS | HD1 | 10.83 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1082 | 1038 | 95.9 |
13C chemical shifts | 830 | 804 | 96.9 |
15N chemical shifts | 199 | 193 | 97.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 379 | 374 | 98.7 |
13C chemical shifts | 378 | 371 | 98.1 |
15N chemical shifts | 175 | 173 | 98.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 703 | 664 | 94.5 |
13C chemical shifts | 452 | 433 | 95.8 |
15N chemical shifts | 24 | 20 | 83.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 122 | 121 | 99.2 |
13C chemical shifts | 122 | 120 | 98.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 66 | 93.0 |
13C chemical shifts | 69 | 64 | 92.8 |
15N chemical shifts | 2 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKQSSPTYLKHHFLIAMPHMADPNFAQTVTYLVEHNEQGAMGLVINRPSGLNLAEVLEQLKPDALPPARCQHIDIYNGGPVQTDRGFVLHPSGLSYQSTL || ||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .KQ.SPTYLKHHFLIAM.HMADPNFAQTVTYLVEHNEQGAMGLVINRPSGLNLAEVLEQLKPDALPPARCQHIDIYNGGPVQTDRGFVLHPSGLSYQSTL -------110-------120-------130-------140-------150-------160-------170-------180--------- ELGELAMSTSQDVLFAIAAGTGPEKSLISLGYAGWEAGQLEAELSDNAWLTCPADPAILFDLPPEERLSAAAARLGVNLSLLTAQAGHA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ELGELAMSTSQDVLFAIAAGTGPEKSLISLGYAGWEAGQLEAELSDNAWLTCPADPAILFDLPPEERLSAAAARLGVNLSLLTAQAGHA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKQSSPTYLKHHFLIAMPHMADPNFAQTVTYLVEHNEQGAMGLVINRPSGLNLAEVLEQLKPDALPPARCQHIDIYNGGPVQTDRGFVLHPSGLSYQSTL ||||||| ||||| | | ||||||| | | | ||||||||| | |||| | | |||| | | ..........HHFLIAM..........TVTYL.E.N..GAMGLVI.R.S.L.LAEVLEQLK...........I.IYNG..V...R.FVLH.......S.L --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170-------180--------- ELGELAMSTSQDVLFAIAAGTGPEKSLISLGYAGWEAGQLEAELSDNAWLTCPADPAILFDLPPEERLSAAAARLGVNLSLLTAQAGHA || |||||||||||||||| ||||||| | ||||||||| | | | ||| ||| |||||||||||| || || .LG.LAMSTSQDVLFAIAAG......LISLGYA.W..GQLEAELSD.A.L.C...PAI.FDL..EERLSAAAARLG..LS..TA -------110-------120-------130-------140-------150-------160-------170-------180----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKQSSPTYLKHHFLIAMPHMADPNFAQTVTYLVEHNEQGAMGLVINRPSGLNLAEVLEQLKPDALPPARCQHIDIYNGGPVQTDRGFVLHPSGLSYQSTL ||||| |||||||||||||||| |||||||||||||||||||||||| .....................DPNFA...................NRPSGLNLAEVLEQLK.....PARCQHIDIYNGGPVQTDRGFVLH.......... --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150-------160-------170-------180--------- ELGELAMSTSQDVLFAIAAGTGPEKSLISLGYAGWEAGQLEAELSDNAWLTCPADPAILFDLPPEERLSAAAARLGVNLSLLTAQAGHA |||||||||| ||||||||||||||||||||||| |||||| ||||||||||| |||||| .........SQDVLFAIAA....EKSLISLGYAGWEAGQLEAELSD........DPAILF.....ERLSAAAARLG.NLSLLT -------110-------120-------130-------140-------150-------160-------170-------180---
RDC restraints