p130Cas SH3 domain PTP-PEST peptide chimera
GSMKYLNVLA KALYDNVAES PDELSFRKGD IMTVLERDTQ GLDGWWLCSL HGRQGIVPGN RLKILVGMYD KKPAGSGGSG SGSEKQDSPP PKPPRTRSCL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.4 % (1014 of 1134) | 90.1 % (539 of 598) | 88.5 % (386 of 436) | 89.0 % (89 of 100) |
Backbone | 87.5 % (511 of 584) | 84.9 % (174 of 205) | 89.2 % (256 of 287) | 88.0 % (81 of 92) |
Sidechain | 91.8 % (585 of 637) | 92.9 % (365 of 393) | 89.8 % (212 of 236) | 100.0 % (8 of 8) |
Aromatic | 85.5 % (53 of 62) | 100.0 % (31 of 31) | 69.0 % (20 of 29) | 100.0 % (2 of 2) |
Methyl | 93.3 % (84 of 90) | 93.3 % (42 of 45) | 93.3 % (42 of 45) |
1. entity 1
GSMKYLNVLA KALYDNVAES PDELSFRKGD IMTVLERDTQ GLDGWWLCSL HGRQGIVPGN RLKILVGMYD KKPAGSGGSG SGSEKQDSPP PKPPRTRSCLSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 25 mM sodium phosphate, 1 M TCEP, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.45 mM | |
2 | TCEP | natural abundance | 1 M | |
3 | sodium phosphate | natural abundance | 25 mM |
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 AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 25 mM sodium phosphate, 1 M TCEP, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.45 mM | |
2 | TCEP | natural abundance | 1 M | |
3 | sodium phosphate | natural abundance | 25 mM |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 25 mM sodium phosphate, 1 M TCEP, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.45 mM | |
2 | TCEP | natural abundance | 1 M | |
3 | sodium phosphate | natural abundance | 25 mM |
Bruker AvanceIII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 25 mM sodium phosphate, 1 M TCEP, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.45 mM | |
2 | TCEP | natural abundance | 1 M | |
3 | sodium phosphate | natural abundance | 25 mM |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 25 mM sodium phosphate, 1 M TCEP, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.45 mM | |
2 | TCEP | natural abundance | 1 M | |
3 | sodium phosphate | natural abundance | 25 mM |
Bruker AvanceIII - 850 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 25 mM sodium phosphate, 1 M TCEP, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 0.45 mM | |
2 | TCEP | natural abundance | 1 M | |
3 | sodium phosphate | natural abundance | 25 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34142_5o2p.nef |
Input source #2: Coordindates | 5o2p.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 GSMKYLNVLAKALYDNVAESPDELSFRKGDIMTVLERDTQGLDGWWLCSLHGRQGIVPGNRLKILVGMYDKKPAGSGGSGSGSEKQDSPPPKPPRTRSCL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSMKYLNVLAKALYDNVAESPDELSFRKGDIMTVLERDTQGLDGWWLCSLHGRQGIVPGNRLKILVGMYDKKPAGSGGSGSGSEKQDSPPPKPPRTRSCL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 100 | 0 | 0 | 100.0 |
Content subtype: combined_34142_5o2p.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSMKYLNVLAKALYDNVAESPDELSFRKGDIMTVLERDTQGLDGWWLCSLHGRQGIVPGNRLKILVGMYDKKPAGSGGSGSGSEKQDSPPPKPPRTRSCL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||| ...KYLNVLAKALYDNVAESPDELSFRKGDIMTVLERDTQGLDGWWLCSLHGRQGIVPGNRLKILVGMYDKKPAG......GSEKQDSPPPKPPRTRSCL
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
48 | CYS | HG | 1.692 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 598 | 542 | 90.6 |
13C chemical shifts | 436 | 385 | 88.3 |
15N chemical shifts | 106 | 86 | 81.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 205 | 174 | 84.9 |
13C chemical shifts | 200 | 172 | 86.0 |
15N chemical shifts | 92 | 76 | 82.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 393 | 368 | 93.6 |
13C chemical shifts | 236 | 213 | 90.3 |
15N chemical shifts | 14 | 10 | 71.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 48 | 45 | 93.8 |
13C chemical shifts | 48 | 44 | 91.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 31 | 100.0 |
13C chemical shifts | 29 | 20 | 69.0 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSMKYLNVLAKALYDNVAESPDELSFRKGDIMTVLERDTQGLDGWWLCSLHGRQGIVPGNRLKILVGMYDKKPAGSGGSGSGSEKQDSPPPKPPRTRSCL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||| |||||||||||||| || ...KYLNVLAKALYDNVAESPDELSFRKGDIMTVLERDTQGLDGWWLCSLHGRQGIVPGNRLKILVGMY.KKPAG........EKQDSPPPKPPRTR.CL
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSMKYLNVLAKALYDNVAESPDELSFRKGDIMTVLERDTQGLDGWWLCSLHGRQGIVPGNRLKILVGMYDKKPAGSGGSGSGSEKQDSPPPKPPRTRSCL ||||||||||| ||| ||||||||||||| ||||||||||||||||| ||||| ||| ||| ....YLNVLAKALYD.....PDE..FRKGDIMTVLERD...LDGWWLCSLHGRQGIVP..RLKIL.....................DSP.PKP --------10--------20--------30--------40--------50--------60--------70--------80--------90---