Untangling the Solution Structure of C-Terminal Domain of AciniformSpidroin
PSFGLVLNSP NGLRSPQAKA RINNLASALS TAVGRNGVDV NAFTSGLRAT LSNLGDSGMS PNEAKVEVLL EALTAALQLL SSSTLGAVDT TSIGLTSNSV SKAVAQALA
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.7 % (1020 of 1137) | 98.3 % (566 of 576) | 75.9 % (337 of 444) | 100.0 % (117 of 117) |
Backbone | 83.6 % (540 of 646) | 97.8 % (218 of 223) | 68.2 % (217 of 318) | 100.0 % (105 of 105) |
Sidechain | 98.0 % (579 of 591) | 98.6 % (348 of 353) | 96.9 % (219 of 226) | 100.0 % (12 of 12) |
Aromatic | 80.0 % (16 of 20) | 100.0 % (10 of 10) | 60.0 % (6 of 10) | |
Methyl | 97.5 % (156 of 160) | 97.5 % (78 of 80) | 97.5 % (78 of 80) |
1. entity
PSFGLVLNSP NGLRSPQAKA RINNLASALS TAVGRNGVDV NAFTSGLRAT LSNLGDSGMS PNEAKVEVLL EALTAALQLL SSSTLGAVDT TSIGLTSNSV SKAVAQALASolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CTDtrQA | [U-100% 13C; U-100% 15N] | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | D2O | natural abundance | 5 % | |
5 | H2O | natural abundance | 95 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 0.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 0.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 0.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.0 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CTDtrQA | [U-100% 13C; U-100% 15N] | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | D2O | natural abundance | 5 % | |
5 | H2O | natural abundance | 95 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CTDtrQA | [U-100% 13C; U-100% 15N] | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | D2O | natural abundance | 5 % | |
5 | H2O | natural abundance | 95 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CTDtrQA | [U-100% 13C; U-100% 15N] | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | D2O | natural abundance | 5 % | |
5 | H2O | natural abundance | 95 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CTDtrQA | [U-100% 13C; U-100% 15N] | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | D2O | natural abundance | 5 % | |
5 | H2O | natural abundance | 95 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CTDtrQA | [U-100% 13C; U-100% 15N] | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | D2O | natural abundance | 5 % | |
5 | H2O | natural abundance | 95 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CTDtrQA | [U-100% 13C; U-100% 15N] | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | D2O | natural abundance | 5 % | |
5 | H2O | natural abundance | 95 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | CTDtrQA | natural abundance | 1 mM | |
7 | CTDtrQA | [U-100% 13C; U-100% 15N] | 1 mM | |
8 | sodium phosphate | natural abundance | 10 mM | |
9 | D2O | natural abundance | 5 % | |
10 | H2O | natural abundance | 95 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CTDtrQA | [U-100% 13C; U-100% 15N] | 2 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | sodium azide | natural abundance | 0.01 % | |
4 | D2O | natural abundance | 5 % | |
5 | H2O | natural abundance | 95 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19340_2mab.nef |
Input source #2: Coordindates | 2mab.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 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV --------- SKAVAQALA ||||||||| SKAVAQALA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV --------- SKAVAQALA ||||||||| SKAVAQALA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 109 | 0 | 0 | 100.0 |
B | B | 109 | 0 | 0 | 100.0 |
Content subtype: combined_19340_2mab.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV --------- SKAVAQALA ||||||||| SKAVAQALA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 576 | 575 | 99.8 |
13C chemical shifts | 444 | 330 | 74.3 |
15N chemical shifts | 121 | 121 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 223 | 222 | 99.6 |
13C chemical shifts | 218 | 109 | 50.0 |
15N chemical shifts | 105 | 105 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 353 | 353 | 100.0 |
13C chemical shifts | 226 | 221 | 97.8 |
15N chemical shifts | 16 | 16 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 81 | 81 | 100.0 |
13C chemical shifts | 81 | 80 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 10 | 10 | 100.0 |
13C chemical shifts | 10 | 6 | 60.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV --------- SKAVAQALA ||||||||| SKAVAQALA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV --------- SKAVAQALA ||||||||| SKAVAQALA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV --------- SKAVAQALA ||||||||| SKAVAQALA
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||| |||||||||||||||||||| |||||||||||||||||||||| ||||||||||||||||||||||| |||||||||||| .SFGLVLNS...LRSPQAKARINNLASALSTA.GRNGVDVNAFTSGLRATLSNLG......NEAKVEVLLEALTAALQLLSSST....DTTSIGLTSNSV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --------- SKAVAQALA ||||||| SKAVAQA -------
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||| |||||||||||||||||||| |||||||||||||||||||||| ||||||||||||||||||||||| |||||||||||| .SFGLVLNS...LRSPQAKARINNLASALSTA.GRNGVDVNAFTSGLRATLSNLG......NEAKVEVLLEALTAALQLLSSST....DTTSIGLTSNSV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --------- SKAVAQALA ||||||| SKAVAQA -------
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 PSFGLVLNSPNGLRSPQAKARINNLASALSTAVGRNGVDVNAFTSGLRATLSNLGDSGMSPNEAKVEVLLEALTAALQLLSSSTLGAVDTTSIGLTSNSV |||||||| |||||||||||||||||||| |||||||||||||||||||||| ||||||||||||||||||||||| |||||||||||| .SFGLVLNS...LRSPQAKARINNLASALSTA.GRNGVDVNAFTSGLRATLSNLG......NEAKVEVLLEALTAALQLLSSST....DTTSIGLTSNSV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --------- SKAVAQALA ||||||| SKAVAQA -------