Solution Strucuture of CBM25-1 of beta/alpha-amylase from Paenibacillus polymyxa
GGTGNKVTIY YKKGFNSPYI HYRPAGGSWT AAPGVKMQDA EISGYAKITV DIGSASQLEA AFNDGNNNWD SNNTKNYSFS TGTSTYTPGN SGNAGTITSG APAG
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.6 % (1021 of 1102) | 91.3 % (514 of 563) | 92.9 % (395 of 425) | 98.2 % (112 of 114) |
Backbone | 97.7 % (600 of 614) | 96.3 % (211 of 219) | 98.6 % (292 of 296) | 98.0 % (97 of 99) |
Sidechain | 88.4 % (509 of 576) | 88.1 % (303 of 344) | 88.0 % (191 of 217) | 100.0 % (15 of 15) |
Aromatic | 57.0 % (65 of 114) | 57.9 % (33 of 57) | 54.5 % (30 of 55) | 100.0 % (2 of 2) |
Methyl | 100.0 % (84 of 84) | 100.0 % (42 of 42) | 100.0 % (42 of 42) |
1. entity
GGTGNKVTIY YKKGFNSPYI HYRPAGGSWT AAPGVKMQDA EISGYAKITV DIGSASQLEA AFNDGNNNWD SNNTKNYSFS TGTSTYTPGN SGNAGTITSG APAGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | sodium acetate | [U-100% 15N] | 0.6 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
15C | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
1H | TSP | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13N | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
15C | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
1H | TSP | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13N | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
15C | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
1H | TSP | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13N | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
15C | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
1H | TSP | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13N | TSP | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-100% 15N] | 0.5-1.2 mM | |
2 | sodium acetate | [U-99% 13C; U-99% 15N] | 0.5-1.2 mM |
Varian INOVA - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
3 | sodium acetate | [U-100% 15N] | 0.6 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17518_2laa.nef |
Input source #2: Coordindates | 2laa.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
420-----430-------440-------450-------460-------470-------480-------490-------500-------510-------52 GGTGNKVTIYYKKGFNSPYIHYRPAGGSWTAAPGVKMQDAEISGYAKITVDIGSASQLEAAFNDGNNNWDSNNTKNYSFSTGTSTYTPGNSGNAGTITSG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GGTGNKVTIYYKKGFNSPYIHYRPAGGSWTAAPGVKMQDAEISGYAKITVDIGSASQLEAAFNDGNNNWDSNNTKNYSFSTGTSTYTPGNSGNAGTITSG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 0--- APAG |||| APAG ----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 104 | 0 | 0 | 100.0 |
Content subtype: combined_17518_2laa.nef
Assigned chemical shifts
420-----430-------440-------450-------460-------470-------480-------490-------500-------510-------52 GGTGNKVTIYYKKGFNSPYIHYRPAGGSWTAAPGVKMQDAEISGYAKITVDIGSASQLEAAFNDGNNNWDSNNTKNYSFSTGTSTYTPGNSGNAGTITSG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GGTGNKVTIYYKKGFNSPYIHYRPAGGSWTAAPGVKMQDAEISGYAKITVDIGSASQLEAAFNDGNNNWDSNNTKNYSFSTGTSTYTPGNSGNAGTITSG 0--- APAG |||| APAG
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
424 | ASN | CG | 176.771 |
430 | TYR | CG | 126.09 |
435 | ASN | CG | 176.683 |
440 | HIS | HD1 | 6.354 |
440 | HIS | CG | 139.557 |
441 | TYR | CG | 128.19 |
448 | TRP | CE2 | 137.728 |
448 | TRP | CG | 111.509 |
457 | GLN | CD | 180.607 |
458 | ASP | CG | 179.736 |
470 | ASP | CG | 179.178 |
476 | GLN | CD | 180.474 |
482 | ASN | CG | 176.411 |
483 | ASP | CG | 181.177 |
485 | ASN | CG | 177.833 |
486 | ASN | CG | 178.701 |
487 | ASN | CG | 177.518 |
488 | TRP | CE2 | 137.803 |
488 | TRP | CG | 111.526 |
491 | ASN | CG | 177.418 |
492 | ASN | CG | 178.417 |
496 | TYR | CZ | 105.248 |
505 | TYR | CG | 126.865 |
509 | ASN | CG | 176.657 |
512 | ASN | CG | 177.013 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 563 | 514 | 91.3 |
13C chemical shifts | 425 | 397 | 93.4 |
15N chemical shifts | 115 | 112 | 97.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 219 | 212 | 96.8 |
13C chemical shifts | 208 | 206 | 99.0 |
15N chemical shifts | 99 | 96 | 97.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 344 | 302 | 87.8 |
13C chemical shifts | 217 | 191 | 88.0 |
15N chemical shifts | 16 | 16 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 42 | 97.7 |
13C chemical shifts | 43 | 42 | 97.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 33 | 57.9 |
13C chemical shifts | 55 | 30 | 54.5 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
420-----430-------440-------450-------460-------470-------480-------490-------500-------510-------52 GGTGNKVTIYYKKGFNSPYIHYRPAGGSWTAAPGVKMQDAEISGYAKITVDIGSASQLEAAFNDGNNNWDSNNTKNYSFSTGTSTYTPGNSGNAGTITSG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ........IYYKKGFNSPYIHYRPAGGSWTAAPGVKMQDAEISGYAKITVDIGSASQLEAAFNDGNNNWDSNNTKNYSFSTGTSTYTPGNSGNAGTITSG 0--- APAG |||| APAG
Dihedral angle restraints
420-----430-------440-------450-------460-------470-------480-------490-------500-------510-------52 GGTGNKVTIYYKKGFNSPYIHYRPAGGSWTAAPGVKMQDAEISGYAKITVDIGSASQLEAAFNDGNNNWDSNNTKNYSFSTGTSTYTPGNSGNAGTITSG |||||||||| |||||||| ||||||| |||||||||| ||||||||| ||| ||||||||||| ||||||||| ....NKVTIYYKKG...PYIHYRPA....TAAPGVK......SGYAKITVDI...SQLEAAFND.....DSN....YSFSTGTSTYT....GNAGTITSG 420-----430-------440-------450-------460-------470-------480-------490-------500-------510-------52 0--- APAG ||| APA 0--