Solution NMR Structure of the Integrase-Like Domain from Bacillus cereus Ordered Locus BC_1272. Northeast Structural Genomics Target BcR268F
MEPSKLSYGE YLESWFNTKR HSVGIQTAKV LKGYLNSRII PSLGNIKLAK LTSLHMQNYV NSLRDEGLKR GTIEKIIKVI RNSLEHAIDL ELITKNVAAK TKLPKADKEE LEHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.3 % (1337 of 1433) | 93.5 % (702 of 751) | 92.5 % (515 of 557) | 96.0 % (120 of 125) |
Backbone | 94.2 % (661 of 702) | 95.4 % (228 of 239) | 92.8 % (323 of 348) | 95.7 % (110 of 115) |
Sidechain | 92.5 % (780 of 843) | 92.6 % (474 of 512) | 92.2 % (296 of 321) | 100.0 % (10 of 10) |
Aromatic | 72.2 % (65 of 90) | 77.8 % (35 of 45) | 65.9 % (29 of 44) | 100.0 % (1 of 1) |
Methyl | 98.6 % (142 of 144) | 97.2 % (70 of 72) | 100.0 % (72 of 72) |
1. BcR268F
MEPSKLSYGE YLESWFNTKR HSVGIQTAKV LKGYLNSRII PSLGNIKLAK LTSLHMQNYV NSLRDEGLKR GTIEKIIKVI RNSLEHAIDL ELITKNVAAK TKLPKADKEE LEHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.005 This sample was added to PolyAcrylAmide Gel for RDC collection
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | entity | [5% 13C; U-100% 15N] | 0.953 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | sodium chloride | natural abundance | 200 mM | |
11 | MES | natural abundance | 20 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | Calcium Chloride | natural abundance | 5 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 - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.003
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-100% 13C; U-100% 15N] | 0.986 mM | |
2 | DSS | natural abundance | 50 uM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | MES | natural abundance | 20 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % | |
7 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.005 This sample was added to PolyAcrylAmide Gel for RDC collection
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | entity | [5% 13C; U-100% 15N] | 0.953 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | sodium chloride | natural abundance | 200 mM | |
11 | MES | natural abundance | 20 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.005 This sample was added to PolyAcrylAmide Gel for RDC collection
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | entity | [5% 13C; U-100% 15N] | 0.953 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | sodium chloride | natural abundance | 200 mM | |
11 | MES | natural abundance | 20 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.005 This sample was added to PolyAcrylAmide Gel for RDC collection
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | entity | [5% 13C; U-100% 15N] | 0.953 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | sodium chloride | natural abundance | 200 mM | |
11 | MES | natural abundance | 20 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.005 This sample was added to PolyAcrylAmide Gel for RDC collection
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | entity | [5% 13C; U-100% 15N] | 0.953 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | sodium chloride | natural abundance | 200 mM | |
11 | MES | natural abundance | 20 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.005 This sample was added to PolyAcrylAmide Gel for RDC collection
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | entity | [5% 13C; U-100% 15N] | 0.953 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | sodium chloride | natural abundance | 200 mM | |
11 | MES | natural abundance | 20 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 800 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.005 This sample was added to PolyAcrylAmide Gel for RDC collection
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | entity | [5% 13C; U-100% 15N] | 0.953 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | sodium chloride | natural abundance | 200 mM | |
11 | MES | natural abundance | 20 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | Calcium Chloride | natural abundance | 5 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 6.5, Details BcR268F.005 This sample was added to PolyAcrylAmide Gel for RDC collection
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | entity | [5% 13C; U-100% 15N] | 0.953 mM | |
9 | DSS | natural abundance | 50 uM | |
10 | sodium chloride | natural abundance | 200 mM | |
11 | MES | natural abundance | 20 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | Calcium Chloride | natural abundance | 5 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_16102_2kd1.nef |
Input source #2: Coordindates | 2kd1.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 MEPSKLSYGEYLESWFNTKRHSVGIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITKNVAAK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MEPSKLSYGEYLESWFNTKRHSVGIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITKNVAAK -------110-------- TKLPKADKEELEHHHHHH |||||||||||||||||| TKLPKADKEELEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 118 | 0 | 0 | 100.0 |
Content subtype: combined_16102_2kd1.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEPSKLSYGEYLESWFNTKRHSVGIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITKNVAAK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| M.PSKLSYGEYLESWFNTKRHSVGIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITKNVAAK -------110-------- TKLPKADKEELEHHHHHH |||||||||||| | | | TKLPKADKEELE.H.H.H
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 751 | 692 | 92.1 |
13C chemical shifts | 557 | 511 | 91.7 |
15N chemical shifts | 130 | 123 | 94.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 239 | 224 | 93.7 |
13C chemical shifts | 236 | 218 | 92.4 |
15N chemical shifts | 115 | 109 | 94.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 512 | 468 | 91.4 |
13C chemical shifts | 321 | 293 | 91.3 |
15N chemical shifts | 15 | 14 | 93.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 74 | 74 | 100.0 |
13C chemical shifts | 74 | 74 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 30 | 66.7 |
13C chemical shifts | 44 | 29 | 65.9 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEPSKLSYGEYLESWFNTKRHSVGIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITKNVAAK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..PSKLSYGEYLESWFNTKRHSVGIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITKNVAAK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------- TKLPKADKEELEHHHHHH |||||||||||| TKLPKADKEELE -------110--
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEPSKLSYGEYLESWFNTKRHSVGIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITKNVAAK | | ||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| | || .....L.Y.EYLESWFNTKRHS.GIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLEL..K...AK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------- TKLPKADKEELEHHHHHH |||| TKLP ----
RDC restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MEPSKLSYGEYLESWFNTKRHSVGIQTAKVLKGYLNSRIIPSLGNIKLAKLTSLHMQNYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITKNVAAK ||||||| ||||||||||||||||||| ||||||||| ||||||||||||||| |||||||||||||||||||||||||||||||||||||| |||| ...SKLSYGE.LESWFNTKRHSVGIQTAKV.KGYLNSRII.SLGNIKLAKLTSLHM.NYVNSLRDEGLKRGTIEKIIKVIRNSLEHAIDLELITK.VAAK -------110-------- TKLPKADKEELEHHHHHH ||| |||||||| | | TKL.KADKEELE...H.H