Solution structure of acyl carrier protein LipD from Actinoplanes friuliensis
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 95.5 % (909 of 952) | 94.9 % (448 of 472) | 96.2 % (377 of 392) | 95.5 % (84 of 88) |
Backbone | 95.5 % (508 of 532) | 93.3 % (168 of 180) | 97.0 % (258 of 266) | 95.3 % (82 of 86) |
Sidechain | 94.5 % (478 of 506) | 94.5 % (276 of 292) | 94.3 % (200 of 212) | 100.0 % (2 of 2) |
Aromatic | 76.8 % (43 of 56) | 78.6 % (22 of 28) | 73.1 % (19 of 26) | 100.0 % (2 of 2) |
Methyl | 100.0 % (148 of 148) | 100.0 % (74 of 74) | 100.0 % (74 of 74) |
1. entity
GHMSDLSTAP TLDSLRVWLV DCVAGHLGLD AATIATDLPL TSYGLDSVYA LSIAAELEDH LDVSLDPTLI WDHPTIDALS TALVAELRSASolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 0.5 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | potassium chloride | natural abundance | 100 mM | |
6 | DTT | natural abundance | 10 mM | |
7 | DSS | natural abundance | 0.5 mM | |
8 | potassium phosphate | natural abundance | 50 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity | [U-13C; U-15N] | 0.5 mM | |
10 | potassium chloride | natural abundance | 100 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | sodium azide | natural abundance | 0.03 % | |
13 | D2O | [U-2H] | 10 % | |
14 | H2O | natural abundance | 90 % | |
15 | DSS | natural abundance | 0.5 mM | |
16 | potassium phosphate | natural abundance | 50 mM |
Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | entity | [U-13C; U-15N] | 0.5 mM | |
18 | potassium phosphate | natural abundance | 50 mM | |
19 | potassium chloride | natural abundance | 100 mM | |
20 | DTT | natural abundance | 10 mM | |
21 | sodium azide | natural abundance | 0.03 % | |
22 | DSS | natural abundance | 0.5 mM | |
23 | D2O | [U-2H] | 100 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
24 | entity | natural abundance | 1 mM | |
25 | potassium phosphate | natural abundance | 50 mM | |
26 | potassium chloride | natural abundance | 100 mM | |
27 | sodium azide | natural abundance | 0.03 % | |
28 | DTT | natural abundance | 10 mM | |
29 | DSS | natural abundance | 0.5 mM | |
30 | D2O | [U-2H] | 100 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
31 | entity | [U-15N] | 0.5 mM | |
32 | D2O | [U-2H] | 10 % | |
33 | H2O | natural abundance | 90 % | |
34 | potassium chloride | natural abundance | 130 mM | |
35 | potassium phosphate | natural abundance | 50 mM | |
36 | DTT | natural abundance | 10 mM | |
37 | DSS | natural abundance | 0.5 mM | |
38 | PMSF | natural abundance | 0.03 % | |
39 | Pf1 phage | natural abundance | 15 mg/mL |
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 Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 0.5 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | potassium chloride | natural abundance | 100 mM | |
6 | DTT | natural abundance | 10 mM | |
7 | DSS | natural abundance | 0.5 mM | |
8 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity | [U-13C; U-15N] | 0.5 mM | |
10 | potassium chloride | natural abundance | 100 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | sodium azide | natural abundance | 0.03 % | |
13 | D2O | [U-2H] | 10 % | |
14 | H2O | natural abundance | 90 % | |
15 | DSS | natural abundance | 0.5 mM | |
16 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity | [U-13C; U-15N] | 0.5 mM | |
10 | potassium chloride | natural abundance | 100 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | sodium azide | natural abundance | 0.03 % | |
13 | D2O | [U-2H] | 10 % | |
14 | H2O | natural abundance | 90 % | |
15 | DSS | natural abundance | 0.5 mM | |
16 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity | [U-13C; U-15N] | 0.5 mM | |
10 | potassium chloride | natural abundance | 100 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | sodium azide | natural abundance | 0.03 % | |
13 | D2O | [U-2H] | 10 % | |
14 | H2O | natural abundance | 90 % | |
15 | DSS | natural abundance | 0.5 mM | |
16 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity | [U-13C; U-15N] | 0.5 mM | |
10 | potassium chloride | natural abundance | 100 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | sodium azide | natural abundance | 0.03 % | |
13 | D2O | [U-2H] | 10 % | |
14 | H2O | natural abundance | 90 % | |
15 | DSS | natural abundance | 0.5 mM | |
16 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity | [U-13C; U-15N] | 0.5 mM | |
10 | potassium chloride | natural abundance | 100 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | sodium azide | natural abundance | 0.03 % | |
13 | D2O | [U-2H] | 10 % | |
14 | H2O | natural abundance | 90 % | |
15 | DSS | natural abundance | 0.5 mM | |
16 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity | [U-13C; U-15N] | 0.5 mM | |
10 | potassium chloride | natural abundance | 100 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | sodium azide | natural abundance | 0.03 % | |
13 | D2O | [U-2H] | 10 % | |
14 | H2O | natural abundance | 90 % | |
15 | DSS | natural abundance | 0.5 mM | |
16 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | entity | [U-13C; U-15N] | 0.5 mM | |
10 | potassium chloride | natural abundance | 100 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | sodium azide | natural abundance | 0.03 % | |
13 | D2O | [U-2H] | 10 % | |
14 | H2O | natural abundance | 90 % | |
15 | DSS | natural abundance | 0.5 mM | |
16 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 0.5 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | potassium chloride | natural abundance | 100 mM | |
6 | DTT | natural abundance | 10 mM | |
7 | DSS | natural abundance | 0.5 mM | |
8 | potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | entity | [U-13C; U-15N] | 0.5 mM | |
18 | potassium phosphate | natural abundance | 50 mM | |
19 | potassium chloride | natural abundance | 100 mM | |
20 | DTT | natural abundance | 10 mM | |
21 | sodium azide | natural abundance | 0.03 % | |
22 | DSS | natural abundance | 0.5 mM | |
23 | D2O | [U-2H] | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
24 | entity | natural abundance | 1 mM | |
25 | potassium phosphate | natural abundance | 50 mM | |
26 | potassium chloride | natural abundance | 100 mM | |
27 | sodium azide | natural abundance | 0.03 % | |
28 | DTT | natural abundance | 10 mM | |
29 | DSS | natural abundance | 0.5 mM | |
30 | D2O | [U-2H] | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
24 | entity | natural abundance | 1 mM | |
25 | potassium phosphate | natural abundance | 50 mM | |
26 | potassium chloride | natural abundance | 100 mM | |
27 | sodium azide | natural abundance | 0.03 % | |
28 | DTT | natural abundance | 10 mM | |
29 | DSS | natural abundance | 0.5 mM | |
30 | D2O | [U-2H] | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
24 | entity | natural abundance | 1 mM | |
25 | potassium phosphate | natural abundance | 50 mM | |
26 | potassium chloride | natural abundance | 100 mM | |
27 | sodium azide | natural abundance | 0.03 % | |
28 | DTT | natural abundance | 10 mM | |
29 | DSS | natural abundance | 0.5 mM | |
30 | D2O | [U-2H] | 100 % |
Bruker Avance - 500 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
31 | entity | [U-15N] | 0.5 mM | |
32 | D2O | [U-2H] | 10 % | |
33 | H2O | natural abundance | 90 % | |
34 | potassium chloride | natural abundance | 130 mM | |
35 | potassium phosphate | natural abundance | 50 mM | |
36 | DTT | natural abundance | 10 mM | |
37 | DSS | natural abundance | 0.5 mM | |
38 | PMSF | natural abundance | 0.03 % | |
39 | Pf1 phage | natural abundance | 15 mg/mL |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
17 | entity | [U-13C; U-15N] | 0.5 mM | |
18 | potassium phosphate | natural abundance | 50 mM | |
19 | potassium chloride | natural abundance | 100 mM | |
20 | DTT | natural abundance | 10 mM | |
21 | sodium azide | natural abundance | 0.03 % | |
22 | DSS | natural abundance | 0.5 mM | |
23 | D2O | [U-2H] | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 0.5 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | H2O | natural abundance | 90 % | |
4 | sodium azide | natural abundance | 0.03 % | |
5 | potassium chloride | natural abundance | 100 mM | |
6 | DTT | natural abundance | 10 mM | |
7 | DSS | natural abundance | 0.5 mM | |
8 | potassium phosphate | natural abundance | 50 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_25886_2n98.nef |
Input source #2: Coordindates | 2n98.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 GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 90 | 0 | 0 | 100.0 |
Content subtype: combined_25886_2n98.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..MSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
8 | THR | HG1 | 1.123 |
81 | THR | HG1 | 1.23 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 472 | 449 | 95.1 |
13C chemical shifts | 392 | 375 | 95.7 |
15N chemical shifts | 90 | 85 | 94.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 180 | 174 | 96.7 |
13C chemical shifts | 180 | 176 | 97.8 |
15N chemical shifts | 86 | 83 | 96.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 292 | 275 | 94.2 |
13C chemical shifts | 212 | 199 | 93.9 |
15N chemical shifts | 4 | 2 | 50.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 75 | 74 | 98.7 |
13C chemical shifts | 75 | 74 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 22 | 78.6 |
13C chemical shifts | 26 | 19 | 73.1 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..MSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA ||||||||||||||| || || | | |||||||||||| | | ||||||||||| ...........LDSLRVWLVDCVAGH...DA.TI.....L.S......YALSIAAELEDH......P.L......IDALSTALVAE --------10--------20--------30--------40--------50--------60--------70--------80------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .........PTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELR --------10--------20--------30--------40--------50--------60--------70--------80--------
RDC restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90 GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA |||||| |||||||||||||||||||||||||||| ||||||||||||||||||||||||||| |||||| |||||||||||||||| ...SDLSTA.TLDSLRVWLVDCVAGHLGLDAATIATDL.LTSYGLDSVYALSIAAELEDHLDVSLD.TLIWDH.TIDALSTALVAELRSA