NMR structure of a DUF1491 family protein (CC_1065) from Caulobacter crescentus CB15
GMLLSTDIWV AALIRRAELG GAFATVARKG DARAGAVLVK AVDRREGTAR LFSEATRGDG ERFWMQPVRS TFEPDLDAYA ERAARIDPDI WVVEIEDRDG RHFLTEPVES
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 84.9 % (1047 of 1233) | 90.7 % (577 of 636) | 74.3 % (362 of 487) | 98.2 % (108 of 110) |
Backbone | 81.7 % (533 of 652) | 96.0 % (216 of 225) | 66.4 % (213 of 321) | 98.1 % (104 of 106) |
Sidechain | 90.0 % (614 of 682) | 87.8 % (361 of 411) | 93.3 % (249 of 267) | 100.0 % (4 of 4) |
Aromatic | 72.4 % (71 of 98) | 69.4 % (34 of 49) | 73.9 % (34 of 46) | 100.0 % (3 of 3) |
Methyl | 97.7 % (129 of 132) | 97.0 % (64 of 66) | 98.5 % (65 of 66) |
1. entity
GMLLSTDIWV AALIRRAELG GAFATVARKG DARAGAVLVK AVDRREGTAR LFSEATRGDG ERFWMQPVRS TFEPDLDAYA ERAARIDPDI WVVEIEDRDG RHFLTEPVESSolvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
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 - 800 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details [U-98% 13C; U-98% 15N], 1.2 mM;20 mM phosphate buffer; 50 mM NaCl; 5 mM Sodium Azide; pH 6.0; 90% H2O; 10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.2 mM | |
2 | sodium chloride | natural abundance | 50 mM | |
3 | sodium phosphate | natural abundance | 20 mM | |
4 | sodium azide | natural abundance | 5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25761_2n6e.nef |
Input source #2: Coordindates | 2n6e.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 GMLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GMLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG -------110 RHFLTEPVES |||||||||| RHFLTEPVES
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 110 | 0 | 0 | 100.0 |
Content subtype: combined_25761_2n6e.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GMLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .MLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG -------110 RHFLTEPVES |||||||||| RHFLTEPVES
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
53 | SER | HG | 3.766 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 636 | 584 | 91.8 |
13C chemical shifts | 487 | 355 | 72.9 |
15N chemical shifts | 124 | 107 | 86.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 225 | 218 | 96.9 |
13C chemical shifts | 220 | 105 | 47.7 |
15N chemical shifts | 106 | 103 | 97.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 411 | 366 | 89.1 |
13C chemical shifts | 267 | 250 | 93.6 |
15N chemical shifts | 18 | 4 | 22.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 68 | 65 | 95.6 |
13C chemical shifts | 68 | 65 | 95.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 37 | 75.5 |
13C chemical shifts | 46 | 35 | 76.1 |
15N chemical shifts | 3 | 3 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GMLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .MLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG -------110 RHFLTEPVES |||||||||| RHFLTEPVES
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GMLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GMLLSTDIWVAALIRRAELGGAFATVARKGDARAGAVLVKAVDRREGTARLFSEATRGDGERFWMQPVRSTFEPDLDAYAERAARIDPDIWVVEIEDRDG -------110 RHFLTEPVES |||||||||| RHFLTEPVES