Solution structure of the P22S mutant of N-terminal CS domain of human Shq1
GSTAIGMKET AAAKFERQHM DSPDLGTGGG SGDDDDKMLT PAFDLSQDPD FLTIAIRVSY ARVSEFDVYF EGSDFKFYAK PYFLRLTLPG RIVENGSEQG SYDADKGIFT IRLPKETPGQ HFEGLNMLTA LLA
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 64.0 % (966 of 1509) | 63.3 % (494 of 780) | 63.7 % (380 of 597) | 69.7 % (92 of 132) |
Backbone | 71.9 % (564 of 784) | 71.1 % (194 of 273) | 72.2 % (278 of 385) | 73.0 % (92 of 126) |
Sidechain | 58.3 % (492 of 844) | 59.2 % (300 of 507) | 58.0 % (192 of 331) | 0.0 % (0 of 6) |
Aromatic | 45.9 % (68 of 148) | 64.9 % (48 of 74) | 27.0 % (20 of 74) | |
Methyl | 71.1 % (91 of 128) | 57.8 % (37 of 64) | 84.4 % (54 of 64) |
1. P22S mutant of human Shq1 CS domain
GSTAIGMKET AAAKFERQHM DSPDLGTGGG SGDDDDKMLT PAFDLSQDPD FLTIAIRVSY ARVSEFDVYF EGSDFKFYAK PYFLRLTLPG RIVENGSEQG SYDADKGIFT IRLPKETPGQ HFEGLNMLTA LLASolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | P22S mutant of human Shq1 CS domain | [U-15N] | 0.5 ~ 1.0 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N D2O sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
14 | sodium phosphate | natural abundance | 20 mM | |
15 | sodium chloride | natural abundance | 100 mM | |
16 | DTT | natural abundance | 1 mM | |
17 | D2O | natural abundance | 100 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | P22S mutant of human Shq1 CS domain | [U-15N] | 0.5 ~ 1.0 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N D2O sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
14 | sodium phosphate | natural abundance | 20 mM | |
15 | sodium chloride | natural abundance | 100 mM | |
16 | DTT | natural abundance | 1 mM | |
17 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N D2O sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
14 | sodium phosphate | natural abundance | 20 mM | |
15 | sodium chloride | natural abundance | 100 mM | |
16 | DTT | natural abundance | 1 mM | |
17 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | natural abundance | 1 mM | |
11 | H2O | natural abundance | 95 % | |
12 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N D2O sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
14 | sodium phosphate | natural abundance | 20 mM | |
15 | sodium chloride | natural abundance | 100 mM | |
16 | DTT | natural abundance | 1 mM | |
17 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | P22S mutant of human Shq1 CS domain | [U-15N] | 0.5 ~ 1.0 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 100 mM | |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Bruker Avance - 800 MHz With a cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 13C, 15N labeled sample
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | P22S mutant of human Shq1 CS domain | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.0 mM | |
8 | sodium phosphate | natural abundance | 20 mM | |
9 | sodium chloride | natural abundance | 100 mM | |
10 | DTT | 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, Dihedral angle restraints, RDC restraints | combined_19910_2mnw.nef |
Input source #2: Coordindates | 2mnw.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--- GSTAIGMKETAAAKFERQHMDSPDLGTGGGSGDDDDKMLTPAFDLSQDPDFLTIAIRVSYARVSEFDVYFEGSDFKFYAKPYFLRLTLPGRIVENGSEQG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSTAIGMKETAAAKFERQHMDSPDLGTGGGSGDDDDKMLTPAFDLSQDPDFLTIAIRVSYARVSEFDVYFEGSDFKFYAKPYFLRLTLPGRIVENGSEQG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -----70--------80--------90------ SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA ||||||||||||||||||||||||||||||||| SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA -------110-------120-------130---
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 133 | 0 | 0 | 100.0 |
Content subtype: combined_19910_2mnw.nef
Assigned chemical shifts
---------------------------------------------10--------20--------30--------40--------50--------60--- GSTAIGMKETAAAKFERQHMDSPDLGTGGGSGDDDDKMLTPAFDLSQDPDFLTIAIRVSYARVSEFDVYFEGSDFKFYAKPYFLRLTLPGRIVENGSEQG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .....................................MLTPAFDLSQDPDFLTIAIRVSYARVSEFDVYFEGSDFKFYAKPYFLRLTLPGRIVENGSEQG -----70--------80--------90------ SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA ||||||||||||||||||||||||||||||||| SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 780 | 481 | 61.7 |
13C chemical shifts | 597 | 366 | 61.3 |
15N chemical shifts | 138 | 90 | 65.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 273 | 192 | 70.3 |
13C chemical shifts | 266 | 185 | 69.5 |
15N chemical shifts | 126 | 90 | 71.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 507 | 289 | 57.0 |
13C chemical shifts | 331 | 181 | 54.7 |
15N chemical shifts | 12 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 68 | 34 | 50.0 |
13C chemical shifts | 68 | 52 | 76.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 74 | 48 | 64.9 |
13C chemical shifts | 74 | 18 | 24.3 |
Distance restraints
---------------------------------------------10--------20--------30--------40--------50--------60--- GSTAIGMKETAAAKFERQHMDSPDLGTGGGSGDDDDKMLTPAFDLSQDPDFLTIAIRVSYARVSEFDVYFEGSDFKFYAKPYFLRLTLPGRIVENGSEQG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .....................................MLTPAFDLSQDPDFLTIAIRVSYARVSEFDVYFEGSDFKFYAKPYFLRLTLPGRIVENGSEQG -----70--------80--------90------ SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA ||||||||||||||||||||||||||||||||| SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA
Dihedral angle restraints
---------------------------------------------10--------20--------30--------40--------50--------60--- GSTAIGMKETAAAKFERQHMDSPDLGTGGGSGDDDDKMLTPAFDLSQDPDFLTIAIRVSYARVSEFDVYFEGSDFKFYAKPYFLRLTLPGRIVENGSEQG ||||||||||||||||||||| |||||||||||||||||||| |||||||||||||||| || .....................................MLTPAFDLSQDPDFLTIAIRV.YARVSEFDVYFEGSDFKFYA..YFLRLTLPGRIVENGS.QG -----70--------80--------90------ SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA ||||||||||||||||||||||||||||||||| SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA
RDC restraints
---------------------------------------------10--------20--------30--------40--------50--------60--- GSTAIGMKETAAAKFERQHMDSPDLGTGGGSGDDDDKMLTPAFDLSQDPDFLTIAIRVSYARVSEFDVYFEGSDFKFYAKPYFLRLTLPGRIVENGSEQG || ||||||| |||| ||||| |||||||||||||||||||| ||||||| ||||||||||| ......................................LT.AFDLSQD.DFLT.AIRVS.ARVSEFDVYFEGSDFKFYAK.YFLRLTL.GRIVENGSEQG -----70--------80--------90------ SYDADKGIFTIRLPKETPGQHFEGLNMLTALLA ||||||||||||| ||| ||||||||||||||| SYDADKGIFTIRL.KET.GQHFEGLNMLTALLA