Solution structure of Rv1466 from Mycobacterium tuberculosis, a protein associated with [Fe-S] complex assembly and repair - Seattle Structural Genomics Center for Infectious Disease target MytuD.17486.a
GPGSMSETSA PAEELLADVE EAMRDVVDPE LGINVVDLGL VYGLDVQDGD EGTVALIDMT LTSAACPLTD VIEDQSRSAL VGSGLVDDIR INWVWNPPWG PDKITEDGRE QLRALGFTV
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.1 % (1151 of 1277) | 87.9 % (572 of 651) | 91.5 % (462 of 505) | 96.7 % (117 of 121) |
Backbone | 94.3 % (660 of 700) | 93.8 % (228 of 243) | 93.9 % (324 of 345) | 96.4 % (108 of 112) |
Sidechain | 87.3 % (597 of 684) | 84.3 % (344 of 408) | 91.4 % (244 of 267) | 100.0 % (9 of 9) |
Aromatic | 64.8 % (35 of 54) | 66.7 % (18 of 27) | 58.3 % (14 of 24) | 100.0 % (3 of 3) |
Methyl | 91.3 % (146 of 160) | 90.0 % (72 of 80) | 92.5 % (74 of 80) |
1. entity 1
GPGSMSETSA PAEELLADVE EAMRDVVDPE LGINVVDLGL VYGLDVQDGD EGTVALIDMT LTSAACPLTD VIEDQSRSAL VGSGLVDDIR INWVWNPPWG PDKITEDGRE QLRALGFTVSolvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 0.5 mM [U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | DTT | natural abundance | 1 mM | |
6 | Rv1466 | [U-15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | 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 | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Varian VXRS - 750 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 800 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 800 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian INOVA - 600 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 750 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 750 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 750 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 750 MHz
State anisotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 0.5 mM [U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | DTT | natural abundance | 1 mM | |
6 | Rv1466 | [U-15N] | 0.5 mM | |
7 | TRIS | natural abundance | 20 mM | |
8 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 750 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian INOVA - 500 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 800 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 750 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Varian VXRS - 750 MHz
State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.5) K, pH 7.0 (±0.2), Details 1.0 mM [U-13C; U-15N] Rv1466, 100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 93% H2O/7% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DTT | natural abundance | 1 mM | |
2 | Rv1466 | [U-13C; U-15N] | 1.0 (±0.2) mM | |
3 | TRIS | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 100 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30034_5ird.nef |
Input source #2: Coordindates | 5ird.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 GPGSMSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPGSMSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWG -------110--------- PDKITEDGREQLRALGFTV ||||||||||||||||||| PDKITEDGREQLRALGFTV
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 119 | 0 | 0 | 100.0 |
Content subtype: combined_30034_5ird.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GPGSMSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || .PGSMSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWN..WG -------110--------- PDKITEDGREQLRALGFTV |||||||||||||||| || PDKITEDGREQLRALG.TV
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
90 | ARG | NH1 | 73.82 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 651 | 553 | 84.9 |
13C chemical shifts | 505 | 439 | 86.9 |
15N chemical shifts | 126 | 114 | 90.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 243 | 223 | 91.8 |
13C chemical shifts | 238 | 205 | 86.1 |
15N chemical shifts | 112 | 105 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 408 | 330 | 80.9 |
13C chemical shifts | 267 | 234 | 87.6 |
15N chemical shifts | 14 | 9 | 64.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 83 | 75 | 90.4 |
13C chemical shifts | 83 | 76 | 91.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 27 | 14 | 51.9 |
13C chemical shifts | 24 | 10 | 41.7 |
15N chemical shifts | 3 | 3 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GPGSMSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWG | |||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || ....M.ETSAPAEELLADVEEAMRDVVDPE.GINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWN..WG -------110--------- PDKITEDGREQLRALGFTV |||||||||||||||| || PDKITEDGREQLRALG.TV
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GPGSMSETSAPAEELLADVEEAMRDVVDPELGINVVDLGLVYGLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVWNPPWG ||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||| ..........PAEELLADVEEAMRDVVDPELGINVVDLGLV.GLDVQDGDEGTVALIDMTLTSAACPLTDVIEDQSRSALVGSGLVDDIRINWVW..... --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110--------- PDKITEDGREQLRALGFTV |||||||||||||||| PDKITEDGREQLRALG -------110------