Solution structure of protein Atu0922 from A. tumefaciens. Northeast Structural Genomics Consortium target AtT13. Ontario Center for Structural Proteomics target ATC0905.
QGHMRLKSEM FVSALIRRVF AAGGFAAVEK KGAEAAGAIF VRQRLRDGRE NLYGPAPQSF ADDEDIMRAE RRFETRLAGV EGEEIAALLE RERRFDSDLW VVEIETDEIG TLLTLVDQPQ A
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 95.2 % (1320 of 1386) | 94.7 % (684 of 722) | 95.7 % (516 of 539) | 96.0 % (120 of 125) |
Backbone | 96.7 % (696 of 720) | 96.8 % (241 of 249) | 96.6 % (341 of 353) | 96.6 % (114 of 118) |
Sidechain | 94.3 % (733 of 777) | 93.7 % (443 of 473) | 95.6 % (284 of 297) | 85.7 % (6 of 7) |
Aromatic | 78.7 % (74 of 94) | 78.7 % (37 of 47) | 78.3 % (36 of 46) | 100.0 % (1 of 1) |
Methyl | 100.0 % (140 of 140) | 100.0 % (70 of 70) | 100.0 % (70 of 70) |
1. ATC0905
QGHMRLKSEM FVSALIRRVF AAGGFAAVEK KGAEAAGAIF VRQRLRDGRE NLYGPAPQSF ADDEDIMRAE RRFETRLAGV EGEEIAALLE RERRFDSDLW VVEIETDEIG TLLTLVDQPQ ASolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
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 |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz RT
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 1 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ATC0905 | [U-100% 13C; U-100% 15N] | 1 mM | |
2 | TRIS | [U-100% 2H] | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | benzamidine | natural abundance | 1 uM | |
6 | Roche inhibitor coctail | natural abundance | 1 na | |
7 | D2O | natural abundance | 10 % | |
8 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_16476_2knr.nef |
Input source #2: Coordindates | 2knr.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------- QGHMRLKSEMFVSALIRRVFAAGGFAAVEKKGAEAAGAIFVRQRLRDGRENLYGPAPQSFADDEDIMRAERRFETRLAGVEGEEIAALLERERRFDSDLW |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| QGHMRLKSEMFVSALIRRVFAAGGFAAVEKKGAEAAGAIFVRQRLRDGRENLYGPAPQSFADDEDIMRAERRFETRLAGVEGEEIAALLERERRFDSDLW --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 100-------110-------- VVEIETDEIGTLLTLVDQPQA ||||||||||||||||||||| VVEIETDEIGTLLTLVDQPQA -------110-------120-
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 121 | 0 | 0 | 100.0 |
Content subtype: combined_16476_2knr.nef
Assigned chemical shifts
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- QGHMRLKSEMFVSALIRRVFAAGGFAAVEKKGAEAAGAIFVRQRLRDGRENLYGPAPQSFADDEDIMRAERRFETRLAGVEGEEIAALLERERRFDSDLW ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MRLKSEMFVSALIRRVFAAGGFAAVEKKGAEAAGAIFVRQRLRDGRENLYGPAPQSFADDEDIMRAERRFETRLAGVEGEEIAALLERERRFDSDLW 100-------110-------- VVEIETDEIGTLLTLVDQPQA ||||||||||||||||||||| VVEIETDEIGTLLTLVDQPQA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 722 | 683 | 94.6 |
13C chemical shifts | 539 | 514 | 95.4 |
15N chemical shifts | 139 | 122 | 87.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 249 | 241 | 96.8 |
13C chemical shifts | 242 | 231 | 95.5 |
15N chemical shifts | 118 | 114 | 96.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 473 | 442 | 93.4 |
13C chemical shifts | 297 | 283 | 95.3 |
15N chemical shifts | 21 | 8 | 38.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 73 | 73 | 100.0 |
13C chemical shifts | 73 | 73 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 36 | 76.6 |
13C chemical shifts | 46 | 35 | 76.1 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- QGHMRLKSEMFVSALIRRVFAAGGFAAVEKKGAEAAGAIFVRQRLRDGRENLYGPAPQSFADDEDIMRAERRFETRLAGVEGEEIAALLERERRFDSDLW ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ...MRLKSEMFVSALIRRVFAAGGFAAVEKKGAEAAGAIFVRQRLRDGRENLYGPAPQSFADDEDIMRAERRFETRLAGVEGEEIAALLERERRFDSDLW 100-------110-------- VVEIETDEIGTLLTLVDQPQA ||||||||||||||||||||| VVEIETDEIGTLLTLVDQPQA
Dihedral angle restraints
-----------10--------20--------30--------40--------50--------60--------70--------80--------90------- QGHMRLKSEMFVSALIRRVFAAGGFAAVEKKGAEAAGAIFVRQRLRDGRENLYGPAPQSFADDEDIMRAERRFETRLAGVEGEEIAALLERERRFDSDLW ||||||||||||||||| |||||||| ||||||||||||||| ||||||||| |||| |||||||||||||||||||||||||||||| .....LKSEMFVSALIRRVFAA.GFAAVEKK.AEAAGAIFVRQRLRD.RENLYGPAP.....DEDI....RRFETRLAGVEGEEIAALLERERRFDSDLW -----------10--------20--------30--------40--------50--------60--------70--------80--------90------- 100-------110-------- VVEIETDEIGTLLTLVDQPQA ||||||| ||| ||| VVEIETD.....LTL.DQP 100-------110------