Solution NMR structure of an integrase domain from protein SPA4288 from Salmonella enterica, Northeast Structural Genomics Consortium Target SlR105H
MENSGAYTFE TIAREWHESN KRWSEDHRSR VLRYLELYIF PHIGSSDIRQ LKTSHLLAPI KEVDTSGKHD VAQRLQQRVT AIMRYAVQND YIDSNPASDM AGALSTTKAR HYPLEHHHHH H
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 83.2 % (1182 of 1420) | 90.7 % (669 of 738) | 71.1 % (394 of 554) | 93.0 % (119 of 128) |
Backbone | 79.4 % (570 of 718) | 91.7 % (222 of 242) | 66.6 % (239 of 359) | 93.2 % (109 of 117) |
Sidechain | 88.2 % (722 of 819) | 90.1 % (447 of 496) | 84.9 % (265 of 312) | 90.9 % (10 of 11) |
Aromatic | 60.0 % (84 of 140) | 72.9 % (51 of 70) | 45.6 % (31 of 68) | 100.0 % (2 of 2) |
Methyl | 100.0 % (118 of 118) | 100.0 % (59 of 59) | 100.0 % (59 of 59) |
1. SlR105H
MENSGAYTFE TIAREWHESN KRWSEDHRSR VLRYLELYIF PHIGSSDIRQ LKTSHLLAPI KEVDTSGKHD VAQRLQQRVT AIMRYAVQND YIDSNPASDM AGALSTTKAR HYPLEHHHHH HSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | SlR105H | [U-5% 13C; U-99% 15N] | 0.7 mM | |
11 | D2O | [U-2H] | 10 % | |
12 | H2O | natural abundance | 90 % | |
13 | DSS | natural abundance | 50 uM | |
14 | DTT | natural abundance | 10 mM | |
15 | zinc sulfate | natural abundance | 20 uM | |
16 | sodium azide | natural abundance | 0.02 % | |
17 | sodium chloride | natural abundance | 450 mM | |
18 | sodium phosphate | natural abundance | 25 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 |
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 |
---|---|---|---|---|
1 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
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 |
---|---|---|---|---|
1 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
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 |
---|---|---|---|---|
1 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
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 |
---|---|---|---|---|
1 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
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 |
---|---|---|---|---|
1 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
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 |
---|---|---|---|---|
1 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
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 |
---|---|---|---|---|
1 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
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 | SlR105H | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | DSS | natural abundance | 50 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | zinc sulfate | natural abundance | 20 uM | |
7 | sodium azide | natural abundance | 0.02 % | |
8 | sodium chloride | natural abundance | 450 mM | |
9 | sodium phosphate | natural abundance | 25 mM |
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 |
---|---|---|---|---|
10 | SlR105H | [U-5% 13C; U-99% 15N] | 0.7 mM | |
11 | D2O | [U-2H] | 10 % | |
12 | H2O | natural abundance | 90 % | |
13 | DSS | natural abundance | 50 uM | |
14 | DTT | natural abundance | 10 mM | |
15 | zinc sulfate | natural abundance | 20 uM | |
16 | sodium azide | natural abundance | 0.02 % | |
17 | sodium chloride | natural abundance | 450 mM | |
18 | sodium phosphate | natural abundance | 25 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16373_2kkv.nef |
Input source #2: Coordindates | 2kkv.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 MENSGAYTFETIAREWHESNKRWSEDHRSRVLRYLELYIFPHIGSSDIRQLKTSHLLAPIKEVDTSGKHDVAQRLQQRVTAIMRYAVQNDYIDSNPASDM |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MENSGAYTFETIAREWHESNKRWSEDHRSRVLRYLELYIFPHIGSSDIRQLKTSHLLAPIKEVDTSGKHDVAQRLQQRVTAIMRYAVQNDYIDSNPASDM -------110-------120- AGALSTTKARHYPLEHHHHHH ||||||||||||||||||||| AGALSTTKARHYPLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 121 | 0 | 0 | 100.0 |
Content subtype: combined_16373_2kkv.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MENSGAYTFETIAREWHESNKRWSEDHRSRVLRYLELYIFPHIGSSDIRQLKTSHLLAPIKEVDTSGKHDVAQRLQQRVTAIMRYAVQNDYIDSNPASDM |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MENSGAYTFETIAREWHESNKRWSEDHRSRVLRYLELYIFPHIGSSDIRQLKTSHLLAPIKEVDTSGKHDVAQRLQQRVTAIMRYAVQNDYIDSNPASDM --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120- AGALSTTKARHYPLEHHHHHH ||||||||||||||| AGALSTTKARHYPLE -------110-----
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 738 | 673 | 91.2 |
13C chemical shifts | 554 | 379 | 68.4 |
15N chemical shifts | 138 | 118 | 85.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 242 | 227 | 93.8 |
13C chemical shifts | 242 | 114 | 47.1 |
15N chemical shifts | 117 | 109 | 93.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 496 | 446 | 89.9 |
13C chemical shifts | 312 | 265 | 84.9 |
15N chemical shifts | 21 | 9 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 62 | 100.0 |
13C chemical shifts | 62 | 62 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 70 | 50 | 71.4 |
13C chemical shifts | 68 | 31 | 45.6 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MENSGAYTFETIAREWHESNKRWSEDHRSRVLRYLELYIFPHIGSSDIRQLKTSHLLAPIKEVDTSGKHDVAQRLQQRVTAIMRYAVQNDYIDSNPASDM ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ENSGAYTFETIAREWHESNKRWSEDHRSRVLRYLELYIFPHIGSSDIRQLKTSHLLAPIKEVDTSGKHDVAQRLQQRVTAIMRYAVQNDYIDSNPASDM --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120- AGALSTTKARHYPLEHHHHHH ||||||||||||||| AGALSTTKARHYPLE -------110-----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MENSGAYTFETIAREWHESNKRWSEDHRSRVLRYLELYIFPHIGSSDIRQLKTSHLLAPIKEVDTSGKHDVAQRLQQRVTAIMRYAVQNDYIDSNPASDM ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...SGAYTFETIAREWHESNKRWSEDHRSRVLRYLELYIFPHIGSSDIRQLKTSHLLAPIKEVDTSGKHDVAQRLQQRVTAIMRYAVQNDYIDSNPASDM --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120- AGALSTTKARHYPLEHHHHHH | A -