CupS
MATIVDIAVN TPGFSTLVTA VKVANLVEAL QSPGPFTVFA PNDDAFAKLP DGTITSLVQN PPQLGRILKY HVVAGAYKAT DLKRMGIVTS LEGSTIPIHG DNPLEVKNAT VLAADIEAEN GIIHVIDTVI LMGLDPAHSF QETNIPYKVS AWSHPQFEK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.4 % (1656 of 1792) | 92.8 % (848 of 914) | 90.7 % (650 of 717) | 98.1 % (158 of 161) |
Backbone | 96.6 % (898 of 930) | 97.2 % (307 of 316) | 95.7 % (447 of 467) | 98.0 % (144 of 147) |
Sidechain | 89.6 % (906 of 1011) | 90.5 % (541 of 598) | 88.0 % (351 of 399) | 100.0 % (14 of 14) |
Aromatic | 50.0 % (58 of 116) | 53.4 % (31 of 58) | 45.6 % (26 of 57) | 100.0 % (1 of 1) |
Methyl | 96.5 % (220 of 228) | 97.4 % (111 of 114) | 95.6 % (109 of 114) |
1. CupS
MATIVDIAVN TPGFSTLVTA VKVANLVEAL QSPGPFTVFA PNDDAFAKLP DGTITSLVQN PPQLGRILKY HVVAGAYKAT DLKRMGIVTS LEGSTIPIHG DNPLEVKNAT VLAADIEAEN GIIHVIDTVI LMGLDPAHSF QETNIPYKVS AWSHPQFEKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.77 ppm | internal | indirect | 0.2514684 |
1H | water | protons | 4.77 ppm | internal | direct | 1.0 |
15N | water | protons | 4.77 ppm | internal | indirect | 0.1013402 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.77 ppm | internal | indirect | 0.2514684 |
1H | water | protons | 4.77 ppm | internal | direct | 1.0 |
15N | water | protons | 4.77 ppm | internal | indirect | 0.1013402 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.77 ppm | internal | indirect | 0.2514684 |
1H | water | protons | 4.77 ppm | internal | direct | 1.0 |
15N | water | protons | 4.77 ppm | internal | indirect | 0.1013402 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.77 ppm | internal | indirect | 0.2514684 |
1H | water | protons | 4.77 ppm | internal | direct | 1.0 |
15N | water | protons | 4.77 ppm | internal | indirect | 0.1013402 |
Bruker Avance - 950 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker Avance - 950 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker Avance - 950 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker Avance - 950 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker Avance - 950 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker DRX - 500 MHz xyz-axis gradient, triple resonance probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker DRX - 500 MHz xyz-axis gradient, triple resonance probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker DRX - 500 MHz xyz-axis gradient, triple resonance probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker DRX - 600 MHz xyz-axis gradient, triple resonance probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker Avance - 950 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker Avance - 950 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker Avance - 800 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Bruker Avance - 950 MHz z-axis gradient, triple resonance cryogenic probe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 8.0, Details Buffer: 50 mM Tris (pH 8.0), 50 mM NaCl, 10 mM deuterated DTT
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CupS | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | Tris | natural abundance | 50 mM | |
3 | NaCl | natural abundance | 50 mM | |
4 | DTT | [U-2H] | 10 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19971_2mxa.nef |
Input source #2: Coordindates | 2mxa.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 MATIVDIAVNTPGFSTLVTAVKVANLVEALQSPGPFTVFAPNDDAFAKLPDGTITSLVQNPPQLGRILKYHVVAGAYKATDLKRMGIVTSLEGSTIPIHG |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MATIVDIAVNTPGFSTLVTAVKVANLVEALQSPGPFTVFAPNDDAFAKLPDGTITSLVQNPPQLGRILKYHVVAGAYKATDLKRMGIVTSLEGSTIPIHG -------110-------120-------130-------140-------150--------- DNPLEVKNATVLAADIEAENGIIHVIDTVILMGLDPAHSFQETNIPYKVSAWSHPQFEK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| DNPLEVKNATVLAADIEAENGIIHVIDTVILMGLDPAHSFQETNIPYKVSAWSHPQFEK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 159 | 0 | 0 | 100.0 |
Content subtype: combined_19971_2mxa.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MATIVDIAVNTPGFSTLVTAVKVANLVEALQSPGPFTVFAPNDDAFAKLPDGTITSLVQNPPQLGRILKYHVVAGAYKATDLKRMGIVTSLEGSTIPIHG ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ATIVDIAVNTPGFSTLVTAVKVANLVEALQSPGPFTVFAPNDDAFAKLPDGTITSLVQNPPQLGRILKYHVVAGAYKATDLKRMGIVTSLEGSTIPIHG -------110-------120-------130-------140-------150--------- DNPLEVKNATVLAADIEAENGIIHVIDTVILMGLDPAHSFQETNIPYKVSAWSHPQFEK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| DNPLEVKNATVLAADIEAENGIIHVIDTVILMGLDPAHSFQETNIPYKVSAWSHPQFEK
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
10 | ASN | CG | 177.597 |
11 | THR | HG1 | 5.953 |
25 | ASN | CG | 178.372 |
31 | GLN | CD | 180.597 |
37 | THR | HG1 | 6.098 |
42 | ASN | CG | 175.951 |
59 | GLN | CD | 180.51 |
60 | ASN | CG | 178.012 |
63 | GLN | CD | 179.087 |
102 | ASN | CG | 177.758 |
108 | ASN | CG | 177.578 |
141 | GLN | CD | 180.381 |
144 | ASN | CG | 177.138 |
156 | GLN | CD | 180.437 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 914 | 839 | 91.8 |
13C chemical shifts | 717 | 635 | 88.6 |
15N chemical shifts | 163 | 156 | 95.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 316 | 308 | 97.5 |
13C chemical shifts | 318 | 293 | 92.1 |
15N chemical shifts | 147 | 142 | 96.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 598 | 531 | 88.8 |
13C chemical shifts | 399 | 342 | 85.7 |
15N chemical shifts | 16 | 14 | 87.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 117 | 111 | 94.9 |
13C chemical shifts | 117 | 109 | 93.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 58 | 19 | 32.8 |
13C chemical shifts | 57 | 18 | 31.6 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MATIVDIAVNTPGFSTLVTAVKVANLVEALQSPGPFTVFAPNDDAFAKLPDGTITSLVQNPPQLGRILKYHVVAGAYKATDLKRMGIVTSLEGSTIPIHG ||||||||||||||| ||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| .ATIVDIAVNTPGFST.VTAVKVANLVEALQSPGPFTVFAPNDDAFAKLP.GTITSLVQNPPQLGRILKYHVVAGAYKATDLKRMGIVTSLEGSTIPIHG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150--------- DNPLEVKNATVLAADIEAENGIIHVIDTVILMGLDPAHSFQETNIPYKVSAWSHPQFEK ||||||||||||||||||||||||||||| DNPLEVKNATVLAADIEAENGIIHVIDTV -------110-------120---------
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MATIVDIAVNTPGFSTLVTAVKVANLVEALQSPGPFTVFAPNDDAFAKLPDGTITSLVQNPPQLGRILKYHVVAGAYKATDLKRMGIVTSLEGSTIPIHG |||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| .ATIVDIAVNTPGFSTLVTAVKVANLVEALQSPGPFTVFAPNDDAFAKL..GTITSLVQNPPQLGRILKYHVVAGAYKATDLKRMGIVTSLEGSTIPIHG --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150--------- DNPLEVKNATVLAADIEAENGIIHVIDTVILMGLDPAHSFQETNIPYKVSAWSHPQFEK ||||||||||||||||||||||||||||| DNPLEVKNATVLAADIEAENGIIHVIDTV -------110-------120---------