Solution Structure Of Protein NMB1076 From Neisseria meningitidis. Northeast Structural Genomics Consortium Target MR101B.
MGHHHHHHSH MDYPSFDKFL GTENAELVYV LRHKHGQFIY VWGEEGAGKS HLLQAWVAQA LEAGKNAAYI DAASMPLTDA AFEAEYLAVD QVEKLGNEEQ ALLFSIFNRF RNSGKGFLLL GSEYTPQQLV IREDLRTRMA YCLVYEVKP
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 72.8 % (1279 of 1756) | 78.9 % (714 of 905) | 62.7 % (434 of 692) | 82.4 % (131 of 159) |
Backbone | 70.5 % (625 of 886) | 81.3 % (248 of 305) | 59.6 % (260 of 436) | 80.7 % (117 of 145) |
Sidechain | 76.3 % (769 of 1008) | 77.7 % (466 of 600) | 73.4 % (289 of 394) | 100.0 % (14 of 14) |
Aromatic | 57.2 % (119 of 208) | 69.2 % (72 of 104) | 44.1 % (45 of 102) | 100.0 % (2 of 2) |
Methyl | 100.0 % (160 of 160) | 100.0 % (80 of 80) | 100.0 % (80 of 80) |
1. NMB1076
MGHHHHHHSH MDYPSFDKFL GTENAELVYV LRHKHGQFIY VWGEEGAGKS HLLQAWVAQA LEAGKNAAYI DAASMPLTDA AFEAEYLAVD QVEKLGNEEQ ALLFSIFNRF RNSGKGFLLL GSEYTPQQLV IREDLRTRMA YCLVYEVKPSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.0 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-5% 13C; U-100% 15N] | 1.0 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
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 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-5% 13C; U-100% 15N] | 1.0 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 1.0 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-5% 13C; U-100% 15N] | 1.0 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-5% 13C; U-100% 15N] | 1.0 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-5% 13C; U-100% 15N] | 1.0 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-5% 13C; U-100% 15N] | 1.0 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-5% 13C; U-100% 15N] | 1.0 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Varian INOVA - 750 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | [U-5% 13C; U-100% 15N] | 1.0 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16336_2kjq.nef |
Input source #2: Coordindates | 2kjq.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 MGHHHHHHSHMDYPSFDKFLGTENAELVYVLRHKHGQFIYVWGEEGAGKSHLLQAWVAQALEAGKNAAYIDAASMPLTDAAFEAEYLAVDQVEKLGNEEQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGHHHHHHSHMDYPSFDKFLGTENAELVYVLRHKHGQFIYVWGEEGAGKSHLLQAWVAQALEAGKNAAYIDAASMPLTDAAFEAEYLAVDQVEKLGNEEQ -------110-------120-------130-------140--------- ALLFSIFNRFRNSGKGFLLLGSEYTPQQLVIREDLRTRMAYCLVYEVKP ||||||||||||||||||||||||||||||||||||||||||||||||| ALLFSIFNRFRNSGKGFLLLGSEYTPQQLVIREDLRTRMAYCLVYEVKP
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 149 | 0 | 0 | 100.0 |
Content subtype: combined_16336_2kjq.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGHHHHHHSHMDYPSFDKFLGTENAELVYVLRHKHGQFIYVWGEEGAGKSHLLQAWVAQALEAGKNAAYIDAASMPLTDAAFEAEYLAVDQVEKLGNEEQ ||||||||||||| ||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..................FLGTENAELVYVL...HGQFIYVWG..GAGKSHLLQAWVAQALEAGKNAAYIDAASMPLTDAAFEAEYLAVDQVEKLGNEEQ --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140--------- ALLFSIFNRFRNSGKGFLLLGSEYTPQQLVIREDLRTRMAYCLVYEVKP |||||||||||||||||||||| |||||||||||||||||||||||| ALLFSIFNRFRNSGKGFLLLGS.YTPQQLVIREDLRTRMAYCLVYEV -------110-------120-------130-------140-------
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 905 | 709 | 78.3 |
13C chemical shifts | 692 | 406 | 58.7 |
15N chemical shifts | 165 | 129 | 78.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 305 | 247 | 81.0 |
13C chemical shifts | 298 | 121 | 40.6 |
15N chemical shifts | 145 | 115 | 79.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 600 | 462 | 77.0 |
13C chemical shifts | 394 | 285 | 72.3 |
15N chemical shifts | 20 | 14 | 70.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 84 | 82 | 97.6 |
13C chemical shifts | 84 | 82 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 104 | 72 | 69.2 |
13C chemical shifts | 102 | 44 | 43.1 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGHHHHHHSHMDYPSFDKFLGTENAELVYVLRHKHGQFIYVWGEEGAGKSHLLQAWVAQALEAGKNAAYIDAASMPLTDAAFEAEYLAVDQVEKLGNEEQ ||||||||||||| |||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..................FLGTENAELVYVL...HGQFIYVW...GAGKSHLLQAWVAQALEAGKNAAYIDAASMPLTDAAFEAEYLAVDQVEKLGNEEQ --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140--------- ALLFSIFNRFRNSGKGFLLLGSEYTPQQLVIREDLRTRMAYCLVYEVKP |||||||||||||||||||||| ||||||||||||||||||||||| ALLFSIFNRFRNSGKGFLLLGS..TPQQLVIREDLRTRMAYCLVYEV -------110-------120-------130-------140-------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGHHHHHHSHMDYPSFDKFLGTENAELVYVLRHKHGQFIYVWGEEGAGKSHLLQAWVAQALEAGKNAAYIDAASMPLTDAAFEAEYLAVDQVEKLGNEEQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....................GTENAELVYVLRHKHGQFIYVWGEEGAGKSHLLQAWVAQALEAGKNAAYIDAASMPLTDAAFEAEYLAVDQVEKLGNEEQ --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140--------- ALLFSIFNRFRNSGKGFLLLGSEYTPQQLVIREDLRTRMAYCLVYEVKP ||||||||||||||||||||||||||||||||||||||||||||||| ALLFSIFNRFRNSGKGFLLLGSEYTPQQLVIREDLRTRMAYCLVYEV -------110-------120-------130-------140-------