Soution Structure of Af54 M-domain
MEKGTFTLKD IYKQIEAMNK MGPVRKIFEM LPFGLGLKVD NDVMEMTQEK MKKFRVIMDS MTEEELLNPK IIDSSRIRRI AIGSGTSPQE VKELLNYYKT MKNLMKKMKK NKLPI
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 73.8 % (1073 of 1454) | 71.3 % (554 of 777) | 75.8 % (423 of 558) | 80.7 % (96 of 119) |
Backbone | 81.8 % (556 of 680) | 83.5 % (193 of 231) | 80.5 % (273 of 339) | 81.8 % (90 of 110) |
Sidechain | 69.0 % (609 of 883) | 66.1 % (361 of 546) | 73.8 % (242 of 328) | 66.7 % (6 of 9) |
Aromatic | 43.8 % (28 of 64) | 65.6 % (21 of 32) | 21.9 % (7 of 32) | |
Methyl | 90.5 % (105 of 116) | 91.4 % (53 of 58) | 89.7 % (52 of 58) |
1. af54
MEKGTFTLKD IYKQIEAMNK MGPVRKIFEM LPFGLGLKVD NDVMEMTQEK MKKFRVIMDS MTEEELLNPK IIDSSRIRRI AIGSGTSPQE VKELLNYYKT MKNLMKKMKK NKLPISolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % w/v | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
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 |
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 |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % w/v | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | 5 % |
Bruker DRX - 600 MHz equipped with cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % w/v | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % w/v | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
2 | sodium phosphate | natural abundance | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % w/v | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
Bruker DRX - 600 MHz equipped with cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
Bruker DRX - 600 MHz equipped with cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 300 (±0.2) K, pH 5.5 (±0.05), Details 13C,15N_af54 sample in 25 mM sodium phosphate, 0.02% (w/v) sodium azide, pH 5.5, 0.5 mM
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | af54 | [U-95% 13C; U-95% 15N] | 0.5 (±0.05) mM | |
7 | af54 | [U-95% 15N] | 0.5 (±0.05) mM | |
8 | sodium phosphate | natural abundance | 25 mM | |
9 | sodium azide | natural abundance | 0.02 % w/v | |
10 | H2O | natural abundance | 95 % | |
11 | D2O | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_15275_2jqe.nef |
Input source #2: Coordindates | 2jqe.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
---310-----320-------330-------340-------350-------360-------370-------380-------390-------400------ GSGTMEKGTFTLKDIYKQIEAMNKMGPVRKIFEMLPFGLGLKVDNDVMEMTQEKMKKFRVIMDSMTEEELLNPKIIDSSRIRRIAIGSGTSPQEVKELLN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSGTMEKGTFTLKDIYKQIEAMNKMGPVRKIFEMLPFGLGLKVDNDVMEMTQEKMKKFRVIMDSMTEEELLNPKIIDSSRIRRIAIGSGTSPQEVKELLN --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -410-------420----- YYKTMKNLMKKMKKNKLPI ||||||||||||||||||| YYKTMKNLMKKMKKNKLPI -------110---------
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_15275_2jqe.nef
Assigned chemical shifts
---310-----320-------330-------340-------350-------360-------370-------380-------390-------400------ GSGTMEKGTFTLKDIYKQIEAMNKMGPVRKIFEMLPFGLGLKVDNDVMEMTQEKMKKFRVIMDSMTEEELLNPKIIDSSRIRRIAIGSGTSPQEVKELLN ||||||||||||||||| |||| |||||| || ||||||||||||||||||||||||||||||||||||||||||||||| ....MEKGTFTLKDIYKQIEA..............PFGL.LKVDND....TQ.KMKKFRVIMDSMTEEELLNPKIIDSSRIRRIAIGSGTSPQEVKELLN -410-------420----- YYKTMKNLMKKMKKNKLPI ||||||||||||||||||| YYKTMKNLMKKMKKNKLPI
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 791 | 496 | 62.7 |
13C chemical shifts | 569 | 397 | 69.8 |
15N chemical shifts | 128 | 90 | 70.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 241 | 180 | 74.7 |
13C chemical shifts | 238 | 174 | 73.1 |
15N chemical shifts | 114 | 84 | 73.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 550 | 316 | 57.5 |
13C chemical shifts | 331 | 223 | 67.4 |
15N chemical shifts | 14 | 6 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 71 | 49 | 69.0 |
13C chemical shifts | 71 | 47 | 66.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 32 | 16 | 50.0 |
13C chemical shifts | 32 | 6 | 18.8 |
Distance restraints
---310-----320-------330-------340-------350-------360-------370-------380-------390-------400------ GSGTMEKGTFTLKDIYKQIEAMNKMGPVRKIFEMLPFGLGLKVDNDVMEMTQEKMKKFRVIMDSMTEEELLNPKIIDSSRIRRIAIGSGTSPQEVKELLN ||||||||||||||| || | || ||||||||||||||||||||||||||||||||||||||||||||||| ......KGTFTLKDIYKQIEA..............PF.L..KV..........KMKKFRVIMDSMTEEELLNPKIIDSSRIRRIAIGSGTSPQEVKELLN ---310-----320-------330-------340-------350-------360-------370-------380-------390-------400------ -410-------420----- YYKTMKNLMKKMKKNKLPI |||||||||||| YYKTMKNLMKKM -410--------