The carboxy-terminal non-repetitive domain of a spider dragline silk protein regulates nucleation of silk assembly
MASMTGGQQM GRGSMGAASA AVSVGGYGPQ SSSAPVASAA ASRLSSPAAS SRVSSAVSSL VSSGPTNQAA LSNTISSVVS QVSASNPGLS GCDVLVQALL EVVSALVSIL GSSSIGQINY GASAQYTQMV GQSVAQALAG
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS92:SG | 1:CYS92:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.3 % (1321 of 1372) | 97.0 % (669 of 690) | 95.1 % (506 of 532) | 97.3 % (146 of 150) |
Backbone | 96.1 % (798 of 830) | 97.9 % (285 of 291) | 94.1 % (380 of 404) | 98.5 % (133 of 135) |
Sidechain | 96.8 % (645 of 666) | 96.2 % (384 of 399) | 98.4 % (248 of 252) | 86.7 % (13 of 15) |
Aromatic | 100.0 % (24 of 24) | 100.0 % (12 of 12) | 100.0 % (12 of 12) | |
Methyl | 98.3 % (171 of 174) | 96.6 % (84 of 87) | 100.0 % (87 of 87) |
1. NR3
MASMTGGQQM GRGSMGAASA AVSVGGYGPQ SSSAPVASAA ASRLSSPAAS SRVSSAVSSL VSSGPTNQAA LSNTISSVVS QVSASNPGLS GCDVLVQALL EVVSALVSIL GSSSIGQINY GASAQYTQMV GQSVAQALAGSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | NR3 | natural abundance | 0.6 ~ 1.0 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
10 | NR3 | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | NR3 | [U-99% 15N] | 0.2 ~ 1.0 mM | |
14 | H2O | natural abundance | 95 % | |
15 | D2O | natural abundance | 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 - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | NR3 | [U-99% 15N] | 0.2 ~ 1.0 mM | |
14 | H2O | natural abundance | 95 % | |
15 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | NR3 | [U-99% 15N] | 0.2 ~ 1.0 mM | |
14 | H2O | natural abundance | 95 % | |
15 | D2O | natural abundance | 5 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | NR3 | [U-99% 15N] | 0.2 ~ 1.0 mM | |
14 | H2O | natural abundance | 95 % | |
15 | D2O | natural abundance | 5 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | NR3 | [U-99% 15N] | 0.2 ~ 1.0 mM | |
14 | H2O | natural abundance | 95 % | |
15 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | NR3 | [U-99% 15N] | 0.2 ~ 1.0 mM | |
14 | H2O | natural abundance | 95 % | |
15 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | sodium phosphate | natural abundance | 10 mM | |
3 | trifluoroethanol | natural abundance | 1 % | |
4 | H2O | natural abundance | 95 % | |
5 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | NR3 | natural abundance | 0.6 ~ 1.0 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % |
Bruker Avance - 900 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | NR3 | [U-99% 13C; U-99% 15N] | 1 mM | |
10 | NR3 | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_16249_2khm.nef |
Input source #2: Coordindates | 2khm.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 (Ã…) |
---|---|---|---|---|
A:92:CYS:SG | B:92:CYS:SG | oxidized, CA 61.44, CB 44.53 ppm | unknown | 2.02 |
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 MASMTGGQQMGRGSMGAASAAVSVGGYGPQSSSAPVASAAASRLSSPAASSRVSSAVSSLVSSGPTNQAALSNTISSVVSQVSASNPGLSGCDVLVQALL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MASMTGGQQMGRGSMGAASAAVSVGGYGPQSSSAPVASAAASRLSSPAASSRVSSAVSSLVSSGPTNQAALSNTISSVVSQVSASNPGLSGCDVLVQALL -------110-------120-------130-------140 EVVSALVSILGSSSIGQINYGASAQYTQMVGQSVAQALAG |||||||||||||||||||||||||||||||||||||||| EVVSALVSILGSSSIGQINYGASAQYTQMVGQSVAQALAG
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MASMTGGQQMGRGSMGAASAAVSVGGYGPQSSSAPVASAAASRLSSPAASSRVSSAVSSLVSSGPTNQAALSNTISSVVSQVSASNPGLSGCDVLVQALL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MASMTGGQQMGRGSMGAASAAVSVGGYGPQSSSAPVASAAASRLSSPAASSRVSSAVSSLVSSGPTNQAALSNTISSVVSQVSASNPGLSGCDVLVQALL -------110-------120-------130-------140 EVVSALVSILGSSSIGQINYGASAQYTQMVGQSVAQALAG |||||||||||||||||||||||||||||||||||||||| EVVSALVSILGSSSIGQINYGASAQYTQMVGQSVAQALAG
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 140 | 0 | 0 | 100.0 |
B | B | 140 | 0 | 0 | 100.0 |
Content subtype: combined_16249_2khm.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MASMTGGQQMGRGSMGAASAAVSVGGYGPQSSSAPVASAAASRLSSPAASSRVSSAVSSLVSSGPTNQAALSNTISSVVSQVSASNPGLSGCDVLVQALL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ASMTGGQQMGRGSMGAASAAVSVGGYGPQSSSAPVASAAASRLSSPAASSRVSSAVSSLVSSGPTNQAALSNTISSVVSQVSASNPGLSGCDVLVQALL -------110-------120-------130-------140 EVVSALVSILGSSSIGQINYGASAQYTQMVGQSVAQALAG |||||||||||||||||||||||||||||||||||||||| EVVSALVSILGSSSIGQINYGASAQYTQMVGQSVAQALAG
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
27 | TYR | HH | 10.87 |
30 | GLN | CD | 180.8 |
52 | ARG | HH11 | 6.39 |
52 | ARG | HH12 | 6.39 |
52 | ARG | NH1 | 84.85 |
67 | ASN | CG | 176.9 |
68 | GLN | CD | 179.6 |
72 | SER | HG | 5.21 |
73 | ASN | CG | 176.3 |
74 | THR | HG1 | 5.04 |
81 | GLN | CD | 180.3 |
85 | SER | HG | 4.71 |
86 | ASN | CG | 178.8 |
90 | SER | HG | 4.7 |
97 | GLN | CD | 179.88 |
108 | SER | HG | 4.43 |
112 | SER | HG | 4.19 |
113 | SER | HG | 4.2 |
120 | TYR | HH | 10.92 |
123 | SER | HG | 5.43 |
125 | GLN | CD | 180.0 |
126 | TYR | HH | 10.62 |
127 | THR | HG1 | 4.69 |
128 | GLN | CD | 180.3 |
132 | GLN | CD | 180.1 |
136 | GLN | CD | 180.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 690 | 670 | 97.1 |
13C chemical shifts | 532 | 506 | 95.1 |
15N chemical shifts | 153 | 147 | 96.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 291 | 287 | 98.6 |
13C chemical shifts | 280 | 258 | 92.1 |
15N chemical shifts | 135 | 133 | 98.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 399 | 383 | 96.0 |
13C chemical shifts | 252 | 248 | 98.4 |
15N chemical shifts | 18 | 14 | 77.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 92 | 88 | 95.7 |
13C chemical shifts | 92 | 91 | 98.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 12 | 12 | 100.0 |
13C chemical shifts | 12 | 12 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MASMTGGQQMGRGSMGAASAAVSVGGYGPQSSSAPVASAAASRLSSPAASSRVSSAVSSLVSSGPTNQAALSNTISSVVSQVSASNPGLSGCDVLVQALL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..................SAAVSVGGYGPQSSSAPVASAAASRLSSPAASSRVSSAVSSLVSSGPTNQAALSNTISSVVSQVSASNPGLSGCDVLVQALL -------110-------120-------130-------140 EVVSALVSILGSSSIGQINYGASAQYTQMVGQSVAQALAG |||||||||||||||||||||||||||||||||||||||| EVVSALVSILGSSSIGQINYGASAQYTQMVGQSVAQALAG