Solution NMR structure of CC0527 from Caulobacter crescentus. Northeast Structural Genomics target CcR55.
MTLIYKILSR AEWDAAKAQG RFEGSAVDLA DGFIHLSAGE QAQETAAKWF RGQANLVLLA VEAEPLGEDL KWEASRGGAR FPHLYRPLLV SEVTREADLD LDADGVPQLG DHLALEHHHH HH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 93.5 % (1289 of 1379) | 93.6 % (663 of 708) | 93.4 % (508 of 544) | 92.9 % (118 of 127) |
Backbone | 93.5 % (677 of 724) | 92.4 % (231 of 250) | 94.7 % (337 of 356) | 92.4 % (109 of 118) |
Sidechain | 93.7 % (719 of 767) | 94.3 % (432 of 458) | 92.7 % (278 of 300) | 100.0 % (9 of 9) |
Aromatic | 75.0 % (96 of 128) | 76.6 % (49 of 64) | 72.1 % (44 of 61) | 100.0 % (3 of 3) |
Methyl | 100.0 % (146 of 146) | 100.0 % (73 of 73) | 100.0 % (73 of 73) |
1. CcR55
MTLIYKILSR AEWDAAKAQG RFEGSAVDLA DGFIHLSAGE QAQETAAKWF RGQANLVLLA VEAEPLGEDL KWEASRGGAR FPHLYRPLLV SEVTREADLD LDADGVPQLG DHLALEHHHH HHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
8 | MES | natural abundance | 20 mM | |
9 | NaCl | natural abundance | 100 mM | |
10 | CaCl2 | natural abundance | 5 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | NaN3 | natural abundance | 0.02 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | CcR55 | [U-5% 13C; U-100% 15N] | 0.58 mM | |
14 | MES | natural abundance | 20 mM | |
15 | NaCl | natural abundance | 100 mM | |
16 | CaCl2 | natural abundance | 5 mM | |
17 | DTT | natural abundance | 10 mM | |
18 | NaN3 | natural abundance | 0.02 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
8 | MES | natural abundance | 20 mM | |
9 | NaCl | natural abundance | 100 mM | |
10 | CaCl2 | natural abundance | 5 mM | |
11 | DTT | natural abundance | 10 mM | |
12 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 600 MHz TXI
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 600 MHz TXI
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 600 MHz TXI
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 600 MHz TXI
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 600 MHz TXI
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
13 | CcR55 | [U-5% 13C; U-100% 15N] | 0.58 mM | |
14 | MES | natural abundance | 20 mM | |
15 | NaCl | natural abundance | 100 mM | |
16 | CaCl2 | natural abundance | 5 mM | |
17 | DTT | natural abundance | 10 mM | |
18 | NaN3 | natural abundance | 0.02 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CcR55 | [U-100% 13C; U-100% 15N] | 0.98 mM | |
2 | MES | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 100 mM | |
4 | CaCl2 | natural abundance | 5 mM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.02 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15281_2jqn.nef |
Input source #2: Coordindates | 2jqn.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-------100 MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLD -------110-------120-- LDADGVPQLGDHLALEHHHHHH |||||||||||||||||||||| LDADGVPQLGDHLALEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 122 | 0 | 0 | 100.0 |
Content subtype: combined_15281_2jqn.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-- LDADGVPQLGDHLALEHHHHHH |||||||||||||||| LDADGVPQLGDHLALE -------110------
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
19 | GLN | CD | 179.803 |
41 | GLN | CD | 178.406 |
43 | GLN | CD | 179.894 |
53 | GLN | CD | 179.642 |
55 | ASN | CG | 178.754 |
108 | GLN | CD | 180.223 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 708 | 657 | 92.8 |
13C chemical shifts | 544 | 504 | 92.6 |
15N chemical shifts | 134 | 122 | 91.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 250 | 230 | 92.0 |
13C chemical shifts | 244 | 229 | 93.9 |
15N chemical shifts | 118 | 107 | 90.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 458 | 427 | 93.2 |
13C chemical shifts | 300 | 275 | 91.7 |
15N chemical shifts | 16 | 15 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 74 | 74 | 100.0 |
13C chemical shifts | 74 | 74 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 64 | 45 | 70.3 |
13C chemical shifts | 61 | 42 | 68.9 |
15N chemical shifts | 3 | 3 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||| .TLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASR.GARFPHLYRPLLVSEVTREADLD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-- LDADGVPQLGDHLALEHHHHHH |||||||||||||||| LDADGVPQLGDHLALE -------110------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MTLIYKILSRAEWDAAKAQGRFEGSAVDLADGFIHLSAGEQAQETAAKWFRGQANLVLLAVEAEPLGEDLKWEASRGGARFPHLYRPLLVSEVTREADLD |||||||||||||||||| |||||||| ||||||||||| ||||||||| ||||||| ||||||| ||||| .TLIYKILSRAEWDAAKAQ.....SAVDLADG......GEQAQETAAKW.....NLVLLAVEA.....DLKWEAS...ARFPHLY........TREAD.. --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-- LDADGVPQLGDHLALEHHHHHH |||||| .......QLGDHL -------110---