Solution NMR of the specialized apo-acyl carrier protein (RPA2022) from Rhodopseudomonas palustris, Northeast Structural Genomics Consortium Target RpR324
MTSTFDRVAT IIAETCDIPR ETITPESHAI DDLGIDSLDF LDIAFAIDKA FGIKLPLEKW TQEVNDGKAT TEQYFVLKNL AARIDELVAA KGALEHHHHH H
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.5 % (1080 of 1155) | 93.7 % (552 of 589) | 93.3 % (432 of 463) | 93.2 % (96 of 103) |
Backbone | 93.5 % (561 of 600) | 93.6 % (190 of 203) | 93.6 % (280 of 299) | 92.9 % (91 of 98) |
Sidechain | 93.7 % (611 of 652) | 93.8 % (362 of 386) | 93.5 % (244 of 261) | 100.0 % (5 of 5) |
Aromatic | 75.5 % (74 of 98) | 75.5 % (37 of 49) | 75.0 % (36 of 48) | 100.0 % (1 of 1) |
Methyl | 100.0 % (134 of 134) | 100.0 % (67 of 67) | 100.0 % (67 of 67) |
1. entity
MTSTFDRVAT IIAETCDIPR ETITPESHAI DDLGIDSLDF LDIAFAIDKA FGIKLPLEKW TQEVNDGKAT TEQYFVLKNL AARIDELVAA KGALEHHHHH HSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
11 | MES | natural abundance | 20 (±1.0) mM | |
12 | sodium chloride | natural abundance | 200 (±5.0) mM | |
13 | calcium chloride | natural abundance | 5 (±0.25) mM | |
14 | sodium azide | natural abundance | 0.02 (±0.001) % | |
15 | DTT | natural abundance | 10 (±0.5) mM | |
16 | DSS | natural abundance | 5 (±0.25) uM | |
17 | D2O | natural abundance | 100 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
10 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
11 | MES | natural abundance | 20 (±1.0) mM | |
12 | sodium chloride | natural abundance | 200 (±5.0) mM | |
13 | calcium chloride | natural abundance | 5 (±0.25) mM | |
14 | sodium azide | natural abundance | 0.02 (±0.001) % | |
15 | DTT | natural abundance | 10 (±0.5) mM | |
16 | DSS | natural abundance | 5 (±0.25) uM | |
17 | D2O | natural abundance | 100 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | protein | [U-100% 13C; U-100% 15N] | 1.0 (±0.1) mM | |
2 | MES | natural abundance | 20 (±1.0) mM | |
3 | sodium chloride | natural abundance | 200 (±5.0) mM | |
4 | calcium chloride | natural abundance | 5 (±0.25) mM | |
5 | sodium azide | natural abundance | 0.02 (±0.001) % | |
6 | DTT | natural abundance | 10 (±0.5) mM | |
7 | DSS | natural abundance | 5 (±0.25) uM | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_18263_2lpk.nef |
Input source #2: Coordindates | 2lpk.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 MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH - H | H
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 101 | 0 | 0 | 100.0 |
Content subtype: combined_18263_2lpk.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEH --------10--------20--------30--------40--------50--------60--------70--------80--------90------ - H
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
20 | ARG | HH11 | 6.78 |
20 | ARG | HH12 | 6.78 |
20 | ARG | NH1 | 72.0 |
28 | HIS | ND1 | 247.1 |
28 | HIS | NE2 | 165.1 |
62 | GLN | CD | 180.7 |
65 | ASN | CG | 176.0 |
73 | GLN | CD | 180.2 |
79 | ASN | CG | 175.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 589 | 552 | 93.7 |
13C chemical shifts | 463 | 432 | 93.3 |
15N chemical shifts | 106 | 99 | 93.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 203 | 190 | 93.6 |
13C chemical shifts | 202 | 188 | 93.1 |
15N chemical shifts | 98 | 91 | 92.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 386 | 362 | 93.8 |
13C chemical shifts | 261 | 244 | 93.5 |
15N chemical shifts | 8 | 8 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 68 | 68 | 100.0 |
13C chemical shifts | 68 | 68 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 37 | 75.5 |
13C chemical shifts | 48 | 36 | 75.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALE --------10--------20--------30--------40--------50--------60--------70--------80--------90----- - H
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALE --------10--------20--------30--------40--------50--------60--------70--------80--------90----- - H
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH |||||||||||||| || |||| | | || |||||||||||| ||||||||||| | |||||||||||||||||| ..STFDRVATIIAETC..PR.TITP.S.A......DS..FLDIAFAIDKAF....PLEKWTQEVND.....E..FVLKNLAARIDELVAAKG --------10--------20--------30--------40--------50--------60--------70--------80--------90-- - H
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH |||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..STFDRVATIIAETCDIPRETITPESHAI...GIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGA --------10--------20--------30--------40--------50--------60--------70--------80--------90--- - H
RDC restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH |||||||||||| |||| ||||| || | | || |||| ||| | ||| || ||||| || || ||||||||| ......RVATIIAETCDI.RETI..ESHAI..LG.D.L.....AF...KAFG....LEK..Q..NDG.AT.EQYFV.KN.AA.IDELVAAKG --------10--------20--------30--------40--------50--------60--------70--------80--------90-- - H
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH |||||||||||| |||| ||||| |||||| || ||| |||||| ||| |||||||||||||||||||||||||||||||| ......RVATIIAETCDI.RETI..ESHAI.DLGIDS...LD.AFA.DKAFGI...LEK.TQEVNDGKATTEQYFVLKNLAARIDELVAAKG --------10--------20--------30--------40--------50--------60--------70--------80--------90-- - H