Solution structure of E60A mutant AGR2
IDPFTPQTLS RGWGDQLIWT QTYEAALYKS KTSNKPLMII HHLDECPHSQ ALKKVFAENK EIQKLAEQFV LLNLVYETTD KHLSPDGQYV PRIMFVDPSL TVRADITGRY SNRLYAYEPA DTALLLDNMK KALKLLKTEL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 65.6 % (1115 of 1700) | 61.9 % (548 of 885) | 67.6 % (452 of 669) | 78.8 % (115 of 146) |
Backbone | 81.4 % (671 of 824) | 80.1 % (221 of 276) | 81.5 % (339 of 416) | 84.1 % (111 of 132) |
Sidechain | 55.1 % (558 of 1012) | 53.7 % (327 of 609) | 58.4 % (227 of 389) | 28.6 % (4 of 14) |
Aromatic | 13.2 % (18 of 136) | 14.7 % (10 of 68) | 12.1 % (8 of 66) | 0.0 % (0 of 2) |
Methyl | 82.2 % (143 of 174) | 81.6 % (71 of 87) | 82.8 % (72 of 87) |
1. AGR2 E60A
IDPFTPQTLS RGWGDQLIWT QTYEAALYKS KTSNKPLMII HHLDECPHSQ ALKKVFAENK EIQKLAEQFV LLNLVYETTD KHLSPDGQYV PRIMFVDPSL TVRADITGRY SNRLYAYEPA DTALLLDNMK KALKLLKTELSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | AGR2 E60A | [U-15N] | 0.3 mM | |
7 | Pf1 phage | natural abundance | 10 mg | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % | |
10 | MES | natural abundance | 20 mM | |
11 | NaCl | natural abundance | 100 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | AGR2 E60A | [U-15N] | 0.3 mM | |
7 | Pf1 phage | natural abundance | 10 mg | |
8 | H2O | natural abundance | 90 % | |
9 | D2O | natural abundance | 10 % | |
10 | MES | natural abundance | 20 mM | |
11 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | AGR2 E60A | [U-13C; U-15N] | 0.3 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | MES | natural abundance | 20 mM | |
5 | NaCl | natural abundance | 100 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_18179_2lnt.nef |
Input source #2: Coordindates | 2lnt.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
---40--------50--------60--------70--------80--------90-------100-------110-------120-------130----- IDPFTPQTLSRGWGDQLIWTQTYEAALYKSKTSNKPLMIIHHLDECPHSQALKKVFAENKEIQKLAEQFVLLNLVYETTDKHLSPDGQYVPRIMFVDPSL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| IDPFTPQTLSRGWGDQLIWTQTYEAALYKSKTSNKPLMIIHHLDECPHSQALKKVFAENKEIQKLAEQFVLLNLVYETTDKHLSPDGQYVPRIMFVDPSL --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --140-------150-------160-------170----- TVRADITGRYSNRLYAYEPADTALLLDNMKKALKLLKTEL |||||||||||||||||||||||||||||||||||||||| TVRADITGRYSNRLYAYEPADTALLLDNMKKALKLLKTEL -------110-------120-------130-------140
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 140 | 0 | 0 | 100.0 |
Content subtype: combined_18179_2lnt.nef
Assigned chemical shifts
---40--------50--------60--------70--------80--------90-------100-------110-------120-------130----- IDPFTPQTLSRGWGDQLIWTQTYEAALYKSKTSNKPLMIIHHLDECPHSQALKKVFAENKEIQKLAEQFVLLNLVYETTDKHLSPDGQYVPRIMFVDPSL ||| |||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||| ||||||||| ...............QLI....YEAALYKSKTSNKPLMIIHHLDECPHSQALKKVFAENKEIQKLAEQFVLLNLVY..TDKHLSPDGQYV.RIMFVDPSL --140-------150-------160-------170----- TVRADITGRYSNRLYAYEPADTALLLDNMKKALKLLKTEL |||||||||||||||||||||||||||||||||||||||| TVRADITGRYSNRLYAYEPADTALLLDNMKKALKLLKTEL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 885 | 517 | 58.4 |
13C chemical shifts | 669 | 424 | 63.4 |
15N chemical shifts | 151 | 110 | 72.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 276 | 215 | 77.9 |
13C chemical shifts | 280 | 213 | 76.1 |
15N chemical shifts | 132 | 107 | 81.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 609 | 302 | 49.6 |
13C chemical shifts | 389 | 211 | 54.2 |
15N chemical shifts | 19 | 3 | 15.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 90 | 67 | 74.4 |
13C chemical shifts | 90 | 68 | 75.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 68 | 10 | 14.7 |
13C chemical shifts | 66 | 8 | 12.1 |
15N chemical shifts | 2 | 0 | 0.0 |
Distance restraints
---40--------50--------60--------70--------80--------90-------100-------110-------120-------130----- IDPFTPQTLSRGWGDQLIWTQTYEAALYKSKTSNKPLMIIHHLDECPHSQALKKVFAENKEIQKLAEQFVLLNLVYETTDKHLSPDGQYVPRIMFVDPSL ||| || ||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||| ||||||||| ...............QLI....YE.ALYKSKTSNKPLMIIHHLDECPHSQALKKVFAENKEIQKLAEQFVLLNLVY..TDKHLSPDGQYV.RIMFVDPSL --140-------150-------160-------170----- TVRADITGRYSNRLYAYEPADTALLLDNMKKALKLLKTEL |||||||||||||||||||||||||||||||||||||||| TVRADITGRYSNRLYAYEPADTALLLDNMKKALKLLKTEL
Dihedral angle restraints
---40--------50--------60--------70--------80--------90-------100-------110-------120-------130----- IDPFTPQTLSRGWGDQLIWTQTYEAALYKSKTSNKPLMIIHHLDECPHSQALKKVFAENKEIQKLAEQFVLLNLVYETTDKHLSPDGQYVPRIMFVDPSL |||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||| ||||||| ......................YEAALYKSKTSNKPLMIIHHLDECPHSQALKKVFAENKEIQKLAEQFVLL......TDKHLSPDGQYV..IMFVDPS. ---40--------50--------60--------70--------80--------90-------100-------110-------120-------130----- --140-------150-------160-------170----- TVRADITGRYSNRLYAYEPADTALLLDNMKKALKLLKTEL |||| ||||||||||||||||||||||||||||||| TVRA.ITGRYSNRLYAYEPADTALLLDNMKKALKLL --140-------150-------160-------170-
RDC restraints