The NMR solution structure of CCL28
SEAILPIASS CCTEVSHHIS RRLLERVNMC RIQRADGDCD LAAVILHVKR RRICVSPHNH TVKQWMKVQA AKKNGKGNVC HRKKHHGKRN SNRAHQGKHE TYGHKTPY
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 91.2 % (1151 of 1262) | 90.0 % (600 of 667) | 91.6 % (439 of 479) | 96.6 % (112 of 116) |
Backbone | 95.5 % (613 of 642) | 94.1 % (206 of 219) | 95.9 % (305 of 318) | 97.1 % (102 of 105) |
Sidechain | 88.1 % (636 of 722) | 87.9 % (394 of 448) | 88.2 % (232 of 263) | 90.9 % (10 of 11) |
Aromatic | 55.6 % (40 of 72) | 61.1 % (22 of 36) | 48.6 % (17 of 35) | 100.0 % (1 of 1) |
Methyl | 94.0 % (94 of 100) | 92.0 % (46 of 50) | 96.0 % (48 of 50) |
1. entity 1
SEAILPIASS CCTEVSHHIS RRLLERVNMC RIQRADGDCD LAAVILHVKR RRICVSPHNH TVKQWMKVQA AKKNGKGNVC HRKKHHGKRN SNRAHQGKHE TYGHKTPYSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 0.7 mM [U-99% 13C; U-99% 15N] CCL28, 25 mM [U-99% 2H] MES, 0.02 % sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CCL28 | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | MES | [U-99% 2H] | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % |
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 |
Bruker DRX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 0.7 mM [U-99% 13C; U-99% 15N] CCL28, 25 mM [U-99% 2H] MES, 0.02 % sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CCL28 | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | MES | [U-99% 2H] | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 0.7 mM [U-99% 13C; U-99% 15N] CCL28, 25 mM [U-99% 2H] MES, 0.02 % sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CCL28 | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | MES | [U-99% 2H] | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % |
Bruker DRX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 0.7 mM [U-99% 13C; U-99% 15N] CCL28, 25 mM [U-99% 2H] MES, 0.02 % sodium azide, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CCL28 | [U-99% 13C; U-99% 15N] | 0.7 mM | |
2 | MES | [U-99% 2H] | 25 mM | |
3 | sodium azide | natural abundance | 0.02 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30445_6cws.nef |
Input source #2: Coordindates | 6cws.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:11:CYS:SG | A:39:CYS:SG | oxidized, CA 55.463, CB 40.573 ppm | oxidized, CA 52.511, CB 39.925 ppm | 2.009 |
A:12:CYS:SG | A:54:CYS:SG | oxidized, CA 57.644, CB 42.226 ppm | oxidized, CA 55.093, CB 46.227 ppm | 2.028 |
A:30:CYS:SG | A:80:CYS:SG | oxidized, CA 54.491, CB 49.309 ppm | oxidized, CA 54.486, CB 43.809 ppm | 2.039 |
Other 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 SEAILPIASSCCTEVSHHISRRLLERVNMCRIQRADGDCDLAAVILHVKRRRICVSPHNHTVKQWMKVQAAKKNGKGNVCHRKKHHGKRNSNRAHQGKHE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SEAILPIASSCCTEVSHHISRRLLERVNMCRIQRADGDCDLAAVILHVKRRRICVSPHNHTVKQWMKVQAAKKNGKGNVCHRKKHHGKRNSNRAHQGKHE -------- TYGHKTPY |||||||| TYGHKTPY
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 108 | 0 | 0 | 100.0 |
Content subtype: combined_30445_6cws.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SEAILPIASSCCTEVSHHISRRLLERVNMCRIQRADGDCDLAAVILHVKRRRICVSPHNHTVKQWMKVQAAKKNGKGNVCHRKKHHGKRNSNRAHQGKHE |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| | SEAILPIASSCCTEVSHHISRRLLERVNMCRIQRADGDCDLAAVILHVKRRRICVSPHNHTVKQWMKVQAAKKNGKGNVCHRKKHHGKRNSNRAHQGK.E -------- TYGHKTPY |||||||| TYGHKTPY
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 479 | 434 | 90.6 |
1H chemical shifts | 667 | 607 | 91.0 |
15N chemical shifts | 127 | 111 | 87.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 216 | 205 | 94.9 |
1H chemical shifts | 219 | 209 | 95.4 |
15N chemical shifts | 105 | 101 | 96.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 263 | 229 | 87.1 |
1H chemical shifts | 448 | 398 | 88.8 |
15N chemical shifts | 22 | 10 | 45.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 52 | 47 | 90.4 |
1H chemical shifts | 52 | 47 | 90.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 35 | 17 | 48.6 |
1H chemical shifts | 36 | 22 | 61.1 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SEAILPIASSCCTEVSHHISRRLLERVNMCRIQRADGDCDLAAVILHVKRRRICVSPHNHTVKQWMKVQAAKKNGKGNVCHRKKHHGKRNSNRAHQGKHE ||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || |||| .EAILPIA.SCCTEVSHHISRRLLERVNMCRIQRADGDCDLAAVILHVKRRRICVSPHNHTVKQWMKVQAAKKNGKGNVCHRKKHH.KR.SNRA...... -------- TYGHKTPY || | || TY..K.PY
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 SEAILPIASSCCTEVSHHISRRLLERVNMCRIQRADGDCDLAAVILHVKRRRICVSPHNHTVKQWMKVQAAKKNGKGNVCHRKKHHGKRNSNRAHQGKHE ||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||| ||| ||| .........SCCTEVSHHISRRLLERVNMCRIQRAD...DLAAVILHVKRRRICVSPHNHTVKQWMKVQAAK.....NVC....HHG --------10--------20--------30--------40--------50--------60--------70--------80------- -------- TYGHKTPY