Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser3
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS8:SG | 1:CYS25:SG |
2 | disulfide | sing | 1:CYS19:SG | 1:CYS35:SG |
3 | ether | sing | 1:SER3:OG | 2:MAN1:C1 |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.6 % (339 of 374) | 100.0 % (190 of 190) | 75.9 % (110 of 145) | 100.0 % (39 of 39) |
Backbone | 83.5 % (177 of 212) | 100.0 % (76 of 76) | 65.7 % (67 of 102) | 100.0 % (34 of 34) |
Sidechain | 100.0 % (192 of 192) | 100.0 % (114 of 114) | 100.0 % (73 of 73) | 100.0 % (5 of 5) |
Aromatic | 100.0 % (36 of 36) | 100.0 % (18 of 18) | 100.0 % (18 of 18) | |
Methyl | 100.0 % (30 of 30) | 100.0 % (15 of 15) | 100.0 % (15 of 15) |
1. Exoglucanase 1
TQSHYGQCGG IGYSGPTVCA SGTTCQVLNP YYSQCLSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBM | natural abundance | protein | 5 mg/mL |
2 | DSS | natural abundance | 0.1 mg/mL | |
3 | sodium acetate | [U-2H] | buffer | 50 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | CBM | natural abundance | protein | 5 mg/mL |
7 | DSS | natural abundance | 0.1 mg/mL | |
8 | sodium acetate | [U-2H] | buffer | 50 mM |
9 | D2O | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBM | natural abundance | protein | 5 mg/mL |
2 | DSS | natural abundance | 0.1 mg/mL | |
3 | sodium acetate | [U-2H] | buffer | 50 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBM | natural abundance | protein | 5 mg/mL |
2 | DSS | natural abundance | 0.1 mg/mL | |
3 | sodium acetate | [U-2H] | buffer | 50 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBM | natural abundance | protein | 5 mg/mL |
2 | DSS | natural abundance | 0.1 mg/mL | |
3 | sodium acetate | [U-2H] | buffer | 50 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBM | natural abundance | protein | 5 mg/mL |
2 | DSS | natural abundance | 0.1 mg/mL | |
3 | sodium acetate | [U-2H] | buffer | 50 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBM | natural abundance | protein | 5 mg/mL |
2 | DSS | natural abundance | 0.1 mg/mL | |
3 | sodium acetate | [U-2H] | buffer | 50 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CBM | natural abundance | protein | 5 mg/mL |
2 | DSS | natural abundance | 0.1 mg/mL | |
3 | sodium acetate | [U-2H] | buffer | 50 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-2H] | solvent | 10 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | CBM | natural abundance | protein | 5 mg/mL |
7 | DSS | natural abundance | 0.1 mg/mL | |
8 | sodium acetate | [U-2H] | buffer | 50 mM |
9 | D2O | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | CBM | natural abundance | protein | 5 mg/mL |
7 | DSS | natural abundance | 0.1 mg/mL | |
8 | sodium acetate | [U-2H] | buffer | 50 mM |
9 | D2O | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | CBM | natural abundance | protein | 5 mg/mL |
7 | DSS | natural abundance | 0.1 mg/mL | |
8 | sodium acetate | [U-2H] | buffer | 50 mM |
9 | D2O | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | CBM | natural abundance | protein | 5 mg/mL |
7 | DSS | natural abundance | 0.1 mg/mL | |
8 | sodium acetate | [U-2H] | buffer | 50 mM |
9 | D2O | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | CBM | natural abundance | protein | 5 mg/mL |
7 | DSS | natural abundance | 0.1 mg/mL | |
8 | sodium acetate | [U-2H] | buffer | 50 mM |
9 | D2O | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | CBM | natural abundance | protein | 5 mg/mL |
7 | DSS | natural abundance | 0.1 mg/mL | |
8 | sodium acetate | [U-2H] | buffer | 50 mM |
9 | D2O | [U-2H] | solvent | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_36052_5x36.nef |
Input source #2: Coordindates | 5x36.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 | True (see coodinates for details) |
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:8:CYS:SG | A:25:CYS:SG | oxidized, CA 55.373, CB 46.88 ppm | oxidized, CA 56.18, CB 38.86 ppm | 2.03 |
A:19:CYS:SG | A:35:CYS:SG | oxidized, CA 55.4, CB 39.62 ppm | oxidized, CA 53.73, CB 37.74 ppm | 2.03 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:3:SER:OG | 2:1:MAN:C1 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | MAN | alpha-D-mannopyranose | Assigned chemical shifts, Distance restraints |
Sequence alignments
--------10--------20--------30------ TQSHYGQCGGIGYSGPTVCASGTTCQVLNPYYSQCL |||||||||||||||||||||||||||||||||||| TQSHYGQCGGIGYSGPTVCASGTTCQVLNPYYSQCL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 36 | 0 | 0 | 100.0 |
Content subtype: combined_36052_5x36.nef
Assigned chemical shifts
--------10--------20--------30------ TQSHYGQCGGIGYSGPTVCASGTTCQVLNPYYSQCL |||||||||||||||||||||||||||||||||||| TQSHYGQCGGIGYSGPTVCASGTTCQVLNPYYSQCL
- X | X
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 190 | 189 | 99.5 |
13C chemical shifts | 145 | 109 | 75.2 |
15N chemical shifts | 39 | 38 | 97.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 76 | 75 | 98.7 |
13C chemical shifts | 72 | 36 | 50.0 |
15N chemical shifts | 34 | 33 | 97.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 114 | 114 | 100.0 |
13C chemical shifts | 73 | 73 | 100.0 |
15N chemical shifts | 5 | 5 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 15 | 15 | 100.0 |
13C chemical shifts | 15 | 15 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 18 | 18 | 100.0 |
13C chemical shifts | 18 | 18 | 100.0 |
Comp_index_ID | Comp_ID |
---|---|
1 | MAN |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Covalent bonds
Distance restraints
--------10--------20--------30------ TQSHYGQCGGIGYSGPTVCASGTTCQVLNPYYSQCL |||||||||||||||||||||||||||||||||||| TQSHYGQCGGIGYSGPTVCASGTTCQVLNPYYSQCL
- X | X
Dihedral angle restraints
--------10--------20--------30------ TQSHYGQCGGIGYSGPTVCASGTTCQVLNPYYSQCL ||||||||||||||| |||||||||||||||||||| TQSHYGQCGGIGYSG.TVCASGTTCQVLNPYYSQCL