The solution structure of the squash aspartic acid proteinase inhibitor (SQAPI)
GPGPAIGEVI GISVNDPRVK EIAEFALKQH AEQNLILAGV DAGQIIKGIP HWDNYYNLIL SAKHSPHEFS KFYNVVVLEK ASDNSLKLVA FVPLF
Polymer type: polypeptide(L)
Total | 1H | 13C | |
---|---|---|---|
All | 94.6 % (968 of 1023) | 94.0 % (544 of 579) | 95.5 % (424 of 444) |
Backbone | 96.4 % (452 of 469) | 99.0 % (189 of 191) | 94.6 % (263 of 278) |
Sidechain | 94.1 % (604 of 642) | 91.5 % (355 of 388) | 98.0 % (249 of 254) |
Aromatic | 89.1 % (90 of 101) | 88.2 % (45 of 51) | 90.0 % (45 of 50) |
Methyl | 97.6 % (123 of 126) | 95.2 % (60 of 63) | 100.0 % (63 of 63) |
1. SQAPI
GPGPAIGEVI GISVNDPRVK EIAEFALKQH AEQNLILAGV DAGQIIKGIP HWDNYYNLIL SAKHSPHEFS KFYNVVVLEK ASDNSLKLVA FVPLFSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.571 ppm | internal | indirect | 0.25145 |
1H | water | protons | 4.571 ppm | internal | direct | 1.0 |
15N | water | protons | 4.571 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.571 ppm | internal | indirect | 0.25145 |
1H | water | protons | 4.571 ppm | internal | direct | 1.0 |
15N | water | protons | 4.571 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.571 ppm | internal | indirect | 0.25145 |
1H | water | protons | 4.571 ppm | internal | direct | 1.0 |
15N | water | protons | 4.571 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.571 ppm | internal | indirect | 0.25145 |
1H | water | protons | 4.571 ppm | internal | direct | 1.0 |
15N | water | protons | 4.571 ppm | internal | indirect | 0.1013291 |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 323 K, pH 3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SQAPI | [U-98% 13C; U-98% 15N] | 0.6 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16913_2kxg.nef |
Input source #2: Coordindates | 2kxg.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----- GPGPAIGEVIGISVNDPRVKEIAEFALKQHAEQNLILAGVDAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDNSLKLVAFVPLF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPGPAIGEVIGISVNDPRVKEIAEFALKQHAEQNLILAGVDAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDNSLKLVAFVPLF
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 95 | 0 | 0 | 100.0 |
Content subtype: combined_16913_2kxg.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90----- GPGPAIGEVIGISVNDPRVKEIAEFALKQHAEQNLILAGVDAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDNSLKLVAFVPLF ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPGPAIGEVIGISVNDPRVKEIAEFALKQHAEQNLILAGVDAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDNSLKLVAFVPLF
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 579 | 549 | 94.8 |
13C chemical shifts | 444 | 421 | 94.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 191 | 190 | 99.5 |
13C chemical shifts | 190 | 173 | 91.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 388 | 359 | 92.5 |
13C chemical shifts | 254 | 248 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 63 | 62 | 98.4 |
13C chemical shifts | 63 | 63 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 51 | 44 | 86.3 |
13C chemical shifts | 50 | 44 | 88.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90----- GPGPAIGEVIGISVNDPRVKEIAEFALKQHAEQNLILAGVDAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDNSLKLVAFVPLF || |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GP.PAIGEVIGISVNDPRVKEIAEFALKQHAEQNLILAGVDAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDNSLKLVAFVPLF
--------10--------20--------30--------40--------50--------60--------70--------80--------90----- GPGPAIGEVIGISVNDPRVKEIAEFALKQHAEQNLILAGVDAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDNSLKLVAFVPLF || | |||||||||||| | || ||| | ||||||||| | | |||||||| || || | | | | ...........IS..D.RVKEIAEFALKQ......I.AG..AGQ.I........YYNLILSAK.S..E..KFYNVVVL.KA..NS.K..A.V.L --------10--------20--------30--------40--------50--------60--------70--------80--------90----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90----- GPGPAIGEVIGISVNDPRVKEIAEFALKQHAEQNLILAGVDAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDNSLKLVAFVPLF ||| ||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||| ||||||||| GPG...GEVIGISVNDPRVKEIAEFALKQHAEQNLILAG.DAGQIIKGIPHWDNYYNLILSAKHSPHEFSKFYNVVVLEKASDN.LKLVAFVPL --------10--------20--------30--------40--------50--------60--------70--------80--------90----