Solution NMR structure of protein ATC0852 from Agrobacterium tumefaciens. Northeast Structural Genomics Consortium (NESG) target AtT2.
MGSSHHHHHH SSGRENLYFQ GHMTHPDFTI LYVDNPPAST QFYKALLGVD PVESSPTFSL FVLANGMKLG LWSRHTVEPK ASVTGGGGEL AFRVENDAQV DETFAGWKAS GVAMLQQPAK MEFGYTFTAA DPDSHRLRVY AFAG
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 78.4 % (1274 of 1625) | 79.8 % (664 of 832) | 74.8 % (483 of 646) | 86.4 % (127 of 147) |
Backbone | 83.5 % (708 of 848) | 84.7 % (249 of 294) | 81.6 % (341 of 418) | 86.8 % (118 of 136) |
Sidechain | 74.5 % (676 of 907) | 77.1 % (415 of 538) | 70.4 % (252 of 358) | 81.8 % (9 of 11) |
Aromatic | 46.6 % (95 of 204) | 59.8 % (61 of 102) | 32.0 % (32 of 100) | 100.0 % (2 of 2) |
Methyl | 98.5 % (132 of 134) | 97.0 % (65 of 67) | 100.0 % (67 of 67) |
1. ATC0852
MGSSHHHHHH SSGRENLYFQ GHMTHPDFTI LYVDNPPAST QFYKALLGVD PVESSPTFSL FVLANGMKLG LWSRHTVEPK ASVTGGGGEL AFRVENDAQV DETFAGWKAS GVAMLQQPAK MEFGYTFTAA DPDSHRLRVY AFAGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | 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 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Bruker Avance - 800 MHz
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | atc0852 | [U-13C; U-15N] | 0.5 mM | |
2 | TRIS | natural abundance | 10 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | ZnSO4 | natural abundance | 10 uM | |
5 | DTT | natural abundance | 10 mM | |
6 | NaN3 | natural abundance | 0.01 % | |
7 | benzamidine | natural abundance | 10 mM | |
8 | D2O | natural abundance | 10 % | |
9 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_16347_2kjz.nef |
Input source #2: Coordindates | 2kjz.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-------- MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 80--------90-------100-------110-------120-- DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG |||||||||||||||||||||||||||||||||||||||||||| DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG -------110-------120-------130-------140----
------------------------------10--------20--------30--------40--------50--------60--------70-------- MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 80--------90-------100-------110-------120-- DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG |||||||||||||||||||||||||||||||||||||||||||| DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG -------110-------120-------130-------140----
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 144 | 0 | 0 | 100.0 |
B | B | 144 | 0 | 0 | 100.0 |
Content subtype: combined_16347_2kjz.nef
Assigned chemical shifts
------------------------------10--------20--------30--------40--------50--------60--------70-------- MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV ||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ......................MTHPDFTILYVDN.PASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV 80--------90-------100-------110-------120-- DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG |||||||||||||||||||||||||||||||||||||||||||| DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
113 | HIS | HD1 | 10.35 |
113 | HIS | HE2 | 6.95 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 832 | 634 | 76.2 |
13C chemical shifts | 646 | 465 | 72.0 |
15N chemical shifts | 152 | 119 | 78.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 294 | 239 | 81.3 |
13C chemical shifts | 288 | 221 | 76.7 |
15N chemical shifts | 136 | 110 | 80.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 538 | 395 | 73.4 |
13C chemical shifts | 358 | 244 | 68.2 |
15N chemical shifts | 16 | 9 | 56.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 72 | 69 | 95.8 |
13C chemical shifts | 72 | 69 | 95.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 102 | 55 | 53.9 |
13C chemical shifts | 100 | 32 | 32.0 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
------------------------------10--------20--------30--------40--------50--------60--------70-------- MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV ||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ......................MTHPDFTILYVDN.PASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV 80--------90-------100-------110-------120-- DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG ||||||||||||||||||||||||||||||||||| |||||||| DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSH.LRVYAFAG
------------------------------10--------20--------30--------40--------50--------60--------70-------- MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV ||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ......................MTHPDFTILYVDN.PASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV 80--------90-------100-------110-------120-- DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG ||||||||||||||||||||||||||||||||||| |||||||| DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSH.LRVYAFAG
Dihedral angle restraints
------------------------------10--------20--------30--------40--------50--------60--------70-------- MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV |||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| |||| ......................MTHPDFTILYVD..PASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTG..GELAFRVE.DAQV 80--------90-------100-------110-------120-- DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG |||||||||||||||||||||||||||||||| ||||||||| DETFAGWKASGVAMLQQPAKMEFGYTFTAADP...RLRVYAFAG
------------------------------10--------20--------30--------40--------50--------60--------70-------- MGSSHHHHHHSSGRENLYFQGHMTHPDFTILYVDNPPASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTGGGGELAFRVENDAQV |||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| |||| ......................MTHPDFTILYVD..PASTQFYKALLGVDPVESSPTFSLFVLANGMKLGLWSRHTVEPKASVTG..GELAFRVE.DAQV 80--------90-------100-------110-------120-- DETFAGWKASGVAMLQQPAKMEFGYTFTAADPDSHRLRVYAFAG |||||||||||||||||||||||||||||||| ||||||||| DETFAGWKASGVAMLQQPAKMEFGYTFTAADP...RLRVYAFAG
RDC restraints