The prokaryotic Cys2His2 zinc finger adopts a novel fold as revealed by the NMR structure of A. tumefaciens Ros DNA binding domain
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 83.8 % (854 of 1019) | 80.3 % (432 of 538) | 87.8 % (345 of 393) | 87.5 % (77 of 88) |
Backbone | 92.2 % (472 of 512) | 94.8 % (164 of 173) | 90.7 % (233 of 257) | 91.5 % (75 of 82) |
Sidechain | 77.8 % (459 of 590) | 73.4 % (268 of 365) | 86.3 % (189 of 219) | 33.3 % (2 of 6) |
Aromatic | 74.2 % (46 of 62) | 74.2 % (23 of 31) | 73.3 % (22 of 30) | 100.0 % (1 of 1) |
Methyl | 84.1 % (69 of 82) | 87.8 % (36 of 41) | 80.5 % (33 of 41) |
1. Ros87 polypeptide
AVNVEKQKPA VSVRKSVQDD HIVCLECGGS FKSLKRHLTT HHSMTPEEYR EKWDLPVDYP MVAPAYAEAR SRLAKEMGLG QRRKANRSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ros87 | [U-100% 15N] | 1 mM | |
2 | Zinc ion | 1 mM | ||
3 | phosphate buffer | 20 mM | ||
4 | NaCl | 0.2 M |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | Ros87 | natural abundance | 1 mM | |
10 | Zinc ion | 1 mM | ||
11 | phosphate buffer | 20 mM | ||
12 | NaCl | 0.2 M |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ros87 | [U-100% 15N] | 1 mM | |
2 | Zinc ion | 1 mM | ||
3 | phosphate buffer | 20 mM | ||
4 | NaCl | 0.2 M |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ros87 | [U-100% 15N] | 1 mM | |
2 | Zinc ion | 1 mM | ||
3 | phosphate buffer | 20 mM | ||
4 | NaCl | 0.2 M |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Varian INOVA - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | Ros87 | natural abundance | 1 mM | |
10 | Zinc ion | 1 mM | ||
11 | phosphate buffer | 20 mM | ||
12 | NaCl | 0.2 M |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ros87 | [U-100% 15N] | 1 mM | |
2 | Zinc ion | 1 mM | ||
3 | phosphate buffer | 20 mM | ||
4 | NaCl | 0.2 M |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ros87 | [U-100% 15N] | 1 mM | |
2 | Zinc ion | 1 mM | ||
3 | phosphate buffer | 20 mM | ||
4 | NaCl | 0.2 M |
Bruker Avance - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Ros87 | [U-100% 15N] | 1 mM | |
2 | Zinc ion | 1 mM | ||
3 | phosphate buffer | 20 mM | ||
4 | NaCl | 0.2 M |
Varian INOVA - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
9 | Ros87 | natural abundance | 1 mM | |
10 | Zinc ion | 1 mM | ||
11 | phosphate buffer | 20 mM | ||
12 | NaCl | 0.2 M |
Varian INOVA - 500 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Varian INOVA - 500 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8, Details 20 mM phosphate buffer (pH=6.8), 0.2 M NaCl
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Ros87 | [U-100% 13C; U-100% 15N] | 1 mM | |
6 | Zinc ion | 1 mM | ||
7 | phosphate buffer | 20 mM | ||
8 | NaCl | 0.2 M |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15373_2jsp.nef |
Input source #2: Coordindates | 2jsp.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------- AVNVEKQKPAVSVRKSVQDDHIVCLECGGSFKSLKRHLTTHHSMTPEEYREKWDLPVDYPMVAPAYAEARSRLAKEMGLGQRRKANR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AVNVEKQKPAVSVRKSVQDDHIVCLECGGSFKSLKRHLTTHHSMTPEEYREKWDLPVDYPMVAPAYAEARSRLAKEMGLGQRRKANR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 87 | 0 | 0 | 100.0 |
Content subtype: combined_15373_2jsp.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80------- AVNVEKQKPAVSVRKSVQDDHIVCLECGGSFKSLKRHLTTHHSMTPEEYREKWDLPVDYPMVAPAYAEARSRLAKEMGLGQRRKANR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||| .VNVEKQKPAVSVRKSVQDDHIVCLECGGSFKSLKRHLTTHHSMTPEEYREKWDLPVDYPMVAPAYAEARSRLAKEMGLGQR.KANR
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
21 | HIS | ND1 | 183.14 |
21 | HIS | NE2 | 212.07 |
37 | HIS | ND1 | 173.82 |
37 | HIS | NE2 | 215.24 |
41 | HIS | ND1 | 229.02 |
41 | HIS | NE2 | 177.27 |
42 | HIS | ND1 | 173.08 |
42 | HIS | NE2 | 214.54 |
49 | TYR | HH | 10.99 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 538 | 428 | 79.6 |
15N chemical shifts | 96 | 77 | 80.2 |
13C chemical shifts | 393 | 341 | 86.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 173 | 164 | 94.8 |
15N chemical shifts | 82 | 75 | 91.5 |
13C chemical shifts | 174 | 153 | 87.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 365 | 264 | 72.3 |
15N chemical shifts | 14 | 2 | 14.3 |
13C chemical shifts | 219 | 188 | 85.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 44 | 38 | 86.4 |
13C chemical shifts | 44 | 35 | 79.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 23 | 74.2 |
15N chemical shifts | 1 | 1 | 100.0 |
13C chemical shifts | 30 | 22 | 73.3 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80------- AVNVEKQKPAVSVRKSVQDDHIVCLECGGSFKSLKRHLTTHHSMTPEEYREKWDLPVDYPMVAPAYAEARSRLAKEMGLGQRRKANR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||| | ..NVEKQKPAVSVRKSVQDDHIVCLECGGSFKSLKRHLTTHHSMTPEEYREKWDLPVDYPMVAPAYAEARSRLAKEM.LGQR....R
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80------- AVNVEKQKPAVSVRKSVQDDHIVCLECGGSFKSLKRHLTTHHSMTPEEYREKWDLPVDYPMVAPAYAEARSRLAKEMGLGQRRKANR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AVNVEKQKPAVSVRKSVQDDHIVCLECGGSFKSLKRHLTTHHSMTPEEYREKWDLPVDYPMVAPAYAEARSRLAKEMGLGQRRKANR