Solution NMR structure of mucin-binding domain of protein lmo0835 from Listeria monocytogenes. Northeast Structural Genomics Consortium Target LmR64A
MDTNNFTVKV EYVDADGAEI APSDTLTDYH YVSTPKDIPG YKLREIPHNA TGNITDTGII VRYIYDKIID VSYVDETGKD LLPVVEIINS EAAVLEHHHH HH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.0 % (1072 of 1153) | 92.8 % (544 of 586) | 92.9 % (432 of 465) | 94.1 % (96 of 102) |
Backbone | 94.2 % (567 of 602) | 93.1 % (190 of 204) | 95.0 % (286 of 301) | 93.8 % (91 of 97) |
Sidechain | 92.1 % (597 of 648) | 92.7 % (354 of 382) | 91.2 % (238 of 261) | 100.0 % (5 of 5) |
Aromatic | 70.4 % (69 of 98) | 75.5 % (37 of 49) | 65.3 % (32 of 49) | |
Methyl | 100.0 % (134 of 134) | 100.0 % (67 of 67) | 100.0 % (67 of 67) |
1. lmr64a protein
MDTNNFTVKV EYVDADGAEI APSDTLTDYH YVSTPKDIPG YKLREIPHNA TGNITDTGII VRYIYDKIID VSYVDETGKD LLPVVEIINS EAAVLEHHHH HHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | lmr64a_protein | [U-5% 13C; U-15N] | 0.9 mM | |
9 | MES | natural abundance | 20 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | calcium chloride | natural abundance | 5 mM | |
12 | sodium azide | natural abundance | 0.01 % | |
13 | H2O | natural abundance | 95 % | |
14 | 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 | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | lmr64a_protein | [U-13C; U-15N] | 0.9 mM | |
2 | MES | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | calcium chloride | natural abundance | 5 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | H2O | natural abundance | 95 % | |
7 | D2O | natural abundance | 5 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | lmr64a_protein | [U-5% 13C; U-15N] | 0.9 mM | |
9 | MES | natural abundance | 20 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | calcium chloride | natural abundance | 5 mM | |
12 | sodium azide | natural abundance | 0.01 % | |
13 | H2O | natural abundance | 95 % | |
14 | D2O | natural abundance | 5 % |
Varian INOVA - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | lmr64a_protein | [U-5% 13C; U-15N] | 0.9 mM | |
9 | MES | natural abundance | 20 mM | |
10 | sodium chloride | natural abundance | 100 mM | |
11 | calcium chloride | natural abundance | 5 mM | |
12 | sodium azide | natural abundance | 0.01 % | |
13 | H2O | natural abundance | 95 % | |
14 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16686_2kt7.nef |
Input source #2: Coordindates | 2kt7.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
-----40--------50--------60--------70--------80--------90-------100-------110-------120-------130--- MDTNNFTVKVEYVDADGAEIAPSDTLTDYHYVSTPKDIPGYKLREIPHNATGNITDTGIIVRYIYDKIIDVSYVDETGKDLLPVVEIINSEAAVLEHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDTNNFTVKVEYVDADGAEIAPSDTLTDYHYVSTPKDIPGYKLREIPHNATGNITDTGIIVRYIYDKIIDVSYVDETGKDLLPVVEIINSEAAVLEHHHH --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -- HH || HH --
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 102 | 0 | 0 | 100.0 |
Content subtype: combined_16686_2kt7.nef
Assigned chemical shifts
-----40--------50--------60--------70--------80--------90-------100-------110-------120-------130--- MDTNNFTVKVEYVDADGAEIAPSDTLTDYHYVSTPKDIPGYKLREIPHNATGNITDTGIIVRYIYDKIIDVSYVDETGKDLLPVVEIINSEAAVLEHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDTNNFTVKVEYVDADGAEIAPSDTLTDYHYVSTPKDIPGYKLREIPHNATGNITDTGIIVRYIYDKIIDVSYVDETGKDLLPVVEIINSEAAVLEH -----40--------50--------60--------70--------80--------90-------100-------110-------120-------130 -- HH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
63 | HIS | ND1 | 178.593 |
63 | HIS | NE2 | 177.833 |
77 | ARG | HH11 | 6.881 |
77 | ARG | HH12 | 6.881 |
77 | ARG | HH21 | 7.33 |
77 | ARG | HH22 | 7.33 |
81 | HIS | ND1 | 213.899 |
81 | HIS | NE2 | 176.366 |
95 | ARG | HH11 | 6.658 |
95 | ARG | HH12 | 6.658 |
95 | ARG | HH21 | 6.87 |
95 | ARG | HH22 | 6.87 |
98 | TYR | HH | 9.221 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 586 | 544 | 92.8 |
13C chemical shifts | 465 | 428 | 92.0 |
15N chemical shifts | 104 | 97 | 93.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 204 | 190 | 93.1 |
13C chemical shifts | 204 | 192 | 94.1 |
15N chemical shifts | 97 | 90 | 92.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 382 | 354 | 92.7 |
13C chemical shifts | 261 | 236 | 90.4 |
15N chemical shifts | 7 | 7 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 68 | 68 | 100.0 |
13C chemical shifts | 68 | 68 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 37 | 75.5 |
13C chemical shifts | 49 | 31 | 63.3 |
Distance restraints
-----40--------50--------60--------70--------80--------90-------100-------110-------120-------130--- MDTNNFTVKVEYVDADGAEIAPSDTLTDYHYVSTPKDIPGYKLREIPHNATGNITDTGIIVRYIYDKIIDVSYVDETGKDLLPVVEIINSEAAVLEHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .DTNNFTVKVEYVDADGAEIAPSDTLTDYHYVSTPKDIPGYKLREIPHNATGNITDTGIIVRYIYDKIIDVSYVDETGKDLLPVVEIINSEAAVLEH -----40--------50--------60--------70--------80--------90-------100-------110-------120-------130 -- HH
Dihedral angle restraints
-----40--------50--------60--------70--------80--------90-------100-------110-------120-------130--- MDTNNFTVKVEYVDADGAEIAPSDTLTDYHYVSTPKDIPGYKLREIPHNATGNITDTGIIVRYIYDKIIDVSYVDETGKDLLPVVEIINSEAAVLEHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....NFTVKVEYVDADGAEIAPSDTLTDYHYVSTPKDIPGYKLREIPHNATGNITDTGIIVRYIYDKII -----40--------50--------60--------70--------80--------90-------100-- -- HH