Solution NMR Structure of Putative Lipoprotein from Bacillus cereus Ordered Locus BC_2438. Northeast Structural Genomics Target BcR103A.
MERASLNRIG KDVYYMQIKG EGTIEKVDGR NLRNYTLPAY DEDGVKKQIT FRSTKKENDH KLNKYAFLRL YVDQDDNSKN EISSIEVKSY EEIQKADLPE KVKDKFTIKL EHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 77.8 % (1118 of 1437) | 75.4 % (573 of 760) | 80.6 % (444 of 551) | 80.2 % (101 of 126) |
Backbone | 83.2 % (581 of 698) | 81.4 % (193 of 237) | 85.3 % (295 of 346) | 80.9 % (93 of 115) |
Sidechain | 74.6 % (635 of 851) | 72.7 % (380 of 523) | 77.9 % (247 of 317) | 72.7 % (8 of 11) |
Aromatic | 57.9 % (66 of 114) | 57.9 % (33 of 57) | 57.9 % (33 of 57) | |
Methyl | 95.3 % (101 of 106) | 94.3 % (50 of 53) | 96.2 % (51 of 53) |
1. BcR103A
MERASLNRIG KDVYYMQIKG EGTIEKVDGR NLRNYTLPAY DEDGVKKQIT FRSTKKENDH KLNKYAFLRL YVDQDDNSKN EISSIEVKSY EEIQKADLPE KVKDKFTIKL EHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.009
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | BcR103A | [5% 13C; U-100% 15N] | 1.37 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | DTT | natural abundance | 10 mM | |
11 | sodium azide | natural abundance | 0.02 % | |
12 | MES | natural abundance | 20 mM | |
13 | calcium chloride | natural abundance | 5 mM | |
14 | sodium chloride | natural abundance | 100 mM |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
15 | BcR103A | [U-100% 13C; U-100% 15N] | 0.5 mM | |
16 | DSS | natural abundance | 50 uM | |
17 | DTT | natural abundance | 10 mM | |
18 | sodium azide | natural abundance | 0.02 % | |
19 | MES | natural abundance | 20 mM | |
20 | calcium chloride | natural abundance | 5 mM | |
21 | sodium chloride | natural abundance | 100 mM |
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 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | BcR103A | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | DTT | natural abundance | 10 mM | |
4 | sodium azide | natural abundance | 0.02 % | |
5 | MES | natural abundance | 20 mM | |
6 | calcium chloride | natural abundance | 5 mM | |
7 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.009
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | BcR103A | [5% 13C; U-100% 15N] | 1.37 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | DTT | natural abundance | 10 mM | |
11 | sodium azide | natural abundance | 0.02 % | |
12 | MES | natural abundance | 20 mM | |
13 | calcium chloride | natural abundance | 5 mM | |
14 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.009
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | BcR103A | [5% 13C; U-100% 15N] | 1.37 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | DTT | natural abundance | 10 mM | |
11 | sodium azide | natural abundance | 0.02 % | |
12 | MES | natural abundance | 20 mM | |
13 | calcium chloride | natural abundance | 5 mM | |
14 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.009
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | BcR103A | [5% 13C; U-100% 15N] | 1.37 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | DTT | natural abundance | 10 mM | |
11 | sodium azide | natural abundance | 0.02 % | |
12 | MES | natural abundance | 20 mM | |
13 | calcium chloride | natural abundance | 5 mM | |
14 | sodium chloride | natural abundance | 100 mM |
Varian INOVA - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
15 | BcR103A | [U-100% 13C; U-100% 15N] | 0.5 mM | |
16 | DSS | natural abundance | 50 uM | |
17 | DTT | natural abundance | 10 mM | |
18 | sodium azide | natural abundance | 0.02 % | |
19 | MES | natural abundance | 20 mM | |
20 | calcium chloride | natural abundance | 5 mM | |
21 | sodium chloride | natural abundance | 100 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: BcR103A.011
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
15 | BcR103A | [U-100% 13C; U-100% 15N] | 0.5 mM | |
16 | DSS | natural abundance | 50 uM | |
17 | DTT | natural abundance | 10 mM | |
18 | sodium azide | natural abundance | 0.02 % | |
19 | MES | natural abundance | 20 mM | |
20 | calcium chloride | natural abundance | 5 mM | |
21 | sodium chloride | natural abundance | 100 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15850_2k5w.nef |
Input source #2: Coordindates | 2k5w.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 MERASLNRIGKDVYYMQIKGEGTIEKVDGRNLRNYTLPAYDEDGVKKQITFRSTKKENDHKLNKYAFLRLYVDQDDNSKNEISSIEVKSYEEIQKADLPE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MERASLNRIGKDVYYMQIKGEGTIEKVDGRNLRNYTLPAYDEDGVKKQITFRSTKKENDHKLNKYAFLRLYVDQDDNSKNEISSIEVKSYEEIQKADLPE -------110------- KVKDKFTIKLEHHHHHH ||||||||||||||||| KVKDKFTIKLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 117 | 0 | 0 | 100.0 |
Content subtype: combined_15850_2k5w.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MERASLNRIGKDVYYMQIKGEGTIEKVDGRNLRNYTLPAYDEDGVKKQITFRSTKKENDHKLNKYAFLRLYVDQDDNSKNEISSIEVKSYEEIQKADLPE |||||||||||||||||||||||||||||||||||||||||||||||||||||| | |||||||||||||||||||| ||||| |||||||||||||| MERASLNRIGKDVYYMQIKGEGTIEKVDGRNLRNYTLPAYDEDGVKKQITFRST.K...HKLNKYAFLRLYVDQDDNSK.EISSI.VKSYEEIQKADLPE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110------- KVKDKFTIKLEHHHHHH ||||||||| KVKDKFTIK ---------
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
7 | ASN | CG | 176.984 |
31 | ASN | CG | 175.952 |
34 | ASN | CG | 175.501 |
48 | GLN | CD | 180.044 |
63 | ASN | CG | 177.766 |
77 | ASN | CG | 176.962 |
94 | GLN | CD | 180.69 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 760 | 574 | 75.5 |
13C chemical shifts | 551 | 429 | 77.9 |
15N chemical shifts | 132 | 95 | 72.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 237 | 189 | 79.7 |
13C chemical shifts | 234 | 187 | 79.9 |
15N chemical shifts | 115 | 87 | 75.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 523 | 385 | 73.6 |
13C chemical shifts | 317 | 242 | 76.3 |
15N chemical shifts | 17 | 8 | 47.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 55 | 53 | 96.4 |
13C chemical shifts | 55 | 53 | 96.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 33 | 57.9 |
13C chemical shifts | 57 | 33 | 57.9 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MERASLNRIGKDVYYMQIKGEGTIEKVDGRNLRNYTLPAYDEDGVKKQITFRSTKKENDHKLNKYAFLRLYVDQDDNSKNEISSIEVKSYEEIQKADLPE |||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||| |||| |||||||||||||| ..RASLNRIGKDVYYMQIKGEGTIEKVDGRNLRNYTLPAYDEDGVKKQITFRST......KLNKYAFLRLYVDQDDNSK..ISSI.VKSYEEIQKADLPE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110------- KVKDKFTIKLEHHHHHH ||||||||| KVKDKFTIK ---------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MERASLNRIGKDVYYMQIKGEGTIEKVDGRNLRNYTLPAYDEDGVKKQITFRSTKKENDHKLNKYAFLRLYVDQDDNSKNEISSIEVKSYEEIQKADLPE ||||||||||| ||||||||||||||||||||||||||||||| ||| ||||||||||| |||||| |||||||||||| ........IGKDVYYMQIK..GTIEKVDGRNLRNYTLPAYDEDGVKKQITFR..KKE........AFLRLYVDQDD....EISSIE..SYEEIQKADLPE --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110------- KVKDKFTIKLEHHHHHH ||||| KVKDK -----