Solution NMR Structure of XF2673 from Xylella fastidiosa. Northeast Structural Genomics Consortium Target XfR39
MDRKLLHLLC SPDTRQPLSL LESKGLEALN KAIVSGTVQR ADGSIQNQSL HEALITRDRK QVFRIEDSIP VLLPEEAIAT IQIANFPDKL EHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.0 % (1027 of 1141) | 90.8 % (541 of 596) | 89.0 % (395 of 444) | 90.1 % (91 of 101) |
Backbone | 91.3 % (522 of 572) | 92.2 % (177 of 192) | 90.6 % (261 of 288) | 91.3 % (84 of 92) |
Sidechain | 86.7 % (575 of 663) | 87.1 % (352 of 404) | 86.4 % (216 of 250) | 77.8 % (7 of 9) |
Aromatic | 30.8 % (16 of 52) | 30.8 % (8 of 26) | 30.8 % (8 of 26) | |
Methyl | 90.5 % (114 of 126) | 90.5 % (57 of 63) | 90.5 % (57 of 63) |
1. XF2673
MDRKLLHLLC SPDTRQPLSL LESKGLEALN KAIVSGTVQR ADGSIQNQSL HEALITRDRK QVFRIEDSIP VLLPEEAIAT IQIANFPDKL EHHHHHHSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | XfR39 | [U-5% 13C; U-100% 15N] | 1.0 mM | |
9 | MES | natural abundance | 20 mM | |
10 | NaCl | natural abundance | 100 mM | |
11 | CaCl2 | natural abundance | 5 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | DSS | natural abundance | 50 uM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 | XfR39 | [U-100% 13C; U-100% 15N] | 1.0 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 % | |
7 | DSS | natural abundance | 50 uM |
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 |
---|---|---|---|---|
8 | XfR39 | [U-5% 13C; U-100% 15N] | 1.0 mM | |
9 | MES | natural abundance | 20 mM | |
10 | NaCl | natural abundance | 100 mM | |
11 | CaCl2 | natural abundance | 5 mM | |
12 | DTT | natural abundance | 10 mM | |
13 | NaN3 | natural abundance | 0.02 % | |
14 | DSS | natural abundance | 50 uM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15847_2k5r.nef |
Input source #2: Coordindates | 2k5r.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------- MDRKLLHLLCSPDTRQPLSLLESKGLEALNKAIVSGTVQRADGSIQNQSLHEALITRDRKQVFRIEDSIPVLLPEEAIATIQIANFPDKLEHHHHHH ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDRKLLHLLCSPDTRQPLSLLESKGLEALNKAIVSGTVQRADGSIQNQSLHEALITRDRKQVFRIEDSIPVLLPEEAIATIQIANFPDKLEHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 97 | 0 | 0 | 100.0 |
Content subtype: combined_15847_2k5r.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90------- MDRKLLHLLCSPDTRQPLSLLESKGLEALNKAIVSGTVQRADGSIQNQSLHEALITRDRKQVFRIEDSIPVLLPEEAIATIQIANFPDKLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDRKLLHLLCSPDTRQPLSLLESKGLEALNKAIVSGTVQRADGSIQNQSLHEALITRDRKQVFRIEDSIPVLLPEEAIATIQIANFPDKLEH --------10--------20--------30--------40--------50--------60--------70--------80--------90--
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 596 | 532 | 89.3 |
13C chemical shifts | 444 | 393 | 88.5 |
15N chemical shifts | 107 | 91 | 85.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 192 | 178 | 92.7 |
13C chemical shifts | 194 | 175 | 90.2 |
15N chemical shifts | 92 | 84 | 91.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 404 | 354 | 87.6 |
13C chemical shifts | 250 | 218 | 87.2 |
15N chemical shifts | 15 | 7 | 46.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 64 | 61 | 95.3 |
13C chemical shifts | 64 | 61 | 95.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 26 | 6 | 23.1 |
13C chemical shifts | 26 | 6 | 23.1 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90------- MDRKLLHLLCSPDTRQPLSLLESKGLEALNKAIVSGTVQRADGSIQNQSLHEALITRDRKQVFRIEDSIPVLLPEEAIATIQIANFPDKLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDRKLLHLLCSPDTRQPLSLLESKGLEALNKAIVSGTVQRADGSIQNQSLHEALITRDRKQVFRIEDSIPVLLPEEAIATIQIANFPDKLEH --------10--------20--------30--------40--------50--------60--------70--------80--------90--
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90------- MDRKLLHLLCSPDTRQPLSLLESKGLEALNKAIVSGTVQRADGSIQNQSLHEALITRDRKQVFRIEDSIPVLLPEEAIATIQIANFPDKLEHHHHHH |||||||||||||||||||||||||||||||||||||||| ||||| |||||||||||||||||||||||||||||||||| ..RKLLHLLCSPDTRQPLSLLESKGLEALNKAIVSGTVQRAD..IQNQS.HEALITRDRKQVFRIEDSIPVLLPEEAIATIQIA --------10--------20--------30--------40--------50--------60--------70--------80----