NMR SOLUTION STRUCTURE OF MSP-P56S DOMAIN/VAPB in DPC
MAKVEQVLSL EPQHELKFRG PFTDVVTTNL KLGNPTDRNV CFKVKTTAPR RYCVRSNSGI IDAGASINVS VMLQPFDYDP NEKSKHKFMV QSMFAPTDTS DMEAVWKEAK PEDLMDSKLR CVFEL
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 60.0 % (885 of 1476) | 68.1 % (526 of 772) | 41.7 % (240 of 576) | 93.0 % (119 of 128) |
Backbone | 79.2 % (581 of 734) | 94.3 % (232 of 246) | 63.9 % (237 of 371) | 95.7 % (112 of 117) |
Sidechain | 48.4 % (418 of 863) | 55.9 % (294 of 526) | 35.9 % (117 of 326) | 63.6 % (7 of 11) |
Aromatic | 0.9 % (1 of 106) | 1.9 % (1 of 53) | 0.0 % (0 of 52) | 0.0 % (0 of 1) |
Methyl | 43.7 % (55 of 126) | 76.2 % (48 of 63) | 11.1 % (7 of 63) |
1. entity
MAKVEQVLSL EPQHELKFRG PFTDVVTTNL KLGNPTDRNV CFKVKTTAPR RYCVRSNSGI IDAGASINVS VMLQPFDYDP NEKSKHKFMV QSMFAPTDTS DMEAVWKEAK PEDLMDSKLR CVFELSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TMS | methyl carbon | 0.0 ppm | internal | direct | 1.0 |
1H | water | protons | 0.0 ppm | internal | direct | 1.0 |
15N | [15N] ammonium chloride | nitrogen | 0.0 ppm | internal | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TMS | methyl carbon | 0.0 ppm | internal | direct | 1.0 |
1H | water | protons | 0.0 ppm | internal | direct | 1.0 |
15N | [15N] ammonium chloride | nitrogen | 0.0 ppm | internal | direct | 1.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TMS | methyl carbon | 0.0 ppm | internal | direct | 1.0 |
1H | water | protons | 0.0 ppm | internal | direct | 1.0 |
15N | [15N] ammonium chloride | nitrogen | 0.0 ppm | internal | direct | 1.0 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | MSP-P56S DOMAIN/VAPB | [U-13C; U-15N] | 0.0 ~ 0.0 mM | |
2 | DPC | natural abundance | 20 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19489_2mdk.nef |
Input source #2: Coordindates | 2mdk.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 MAKVEQVLSLEPQHELKFRGPFTDVVTTNLKLGNPTDRNVCFKVKTTAPRRYCVRSNSGIIDAGASINVSVMLQPFDYDPNEKSKHKFMVQSMFAPTDTS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MAKVEQVLSLEPQHELKFRGPFTDVVTTNLKLGNPTDRNVCFKVKTTAPRRYCVRSNSGIIDAGASINVSVMLQPFDYDPNEKSKHKFMVQSMFAPTDTS -------110-------120----- DMEAVWKEAKPEDLMDSKLRCVFEL ||||||||||||||||||||||||| DMEAVWKEAKPEDLMDSKLRCVFEL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 125 | 0 | 0 | 100.0 |
Content subtype: combined_19489_2mdk.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAKVEQVLSLEPQHELKFRGPFTDVVTTNLKLGNPTDRNVCFKVKTTAPRRYCVRSNSGIIDAGASINVSVMLQPFDYDPNEKSKHKFMVQSMFAPTDTS ||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||| ||||||||||||||||||||||||||| MAKVEQVLSLEPQHELKFRGPFTDVVTTNLKLGNPTDRNVCFKVKTTAP..YCVRSNSGIIDAGASINVSV..QPFDYDPNEKSKHKFMVQSMFAPTDTS -------110-------120----- DMEAVWKEAKPEDLMDSKLRCVFEL ||||||||||||||||||||||||| DMEAVWKEAKPEDLMDSKLRCVFEL
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 576 | 230 | 39.9 |
1H chemical shifts | 772 | 522 | 67.6 |
15N chemical shifts | 134 | 118 | 88.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 250 | 117 | 46.8 |
1H chemical shifts | 246 | 231 | 93.9 |
15N chemical shifts | 117 | 111 | 94.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 326 | 113 | 34.7 |
1H chemical shifts | 526 | 291 | 55.3 |
15N chemical shifts | 17 | 7 | 41.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 69 | 7 | 10.1 |
1H chemical shifts | 69 | 49 | 71.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 52 | 0 | 0.0 |
1H chemical shifts | 53 | 1 | 1.9 |
15N chemical shifts | 1 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAKVEQVLSLEPQHELKFRGPFTDVVTTNLKLGNPTDRNVCFKVKTTAPRRYCVRSNSGIIDAGASINVSVMLQPFDYDPNEKSKHKFMVQSMFAPTDTS |||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||| |||||||||||||||||||||||||| .AKVEQVLSLEPQHELKFRGPFTDVVTTNLKLGNPTDRNVCFKVKTTAP..YCVRSNSGIIDAGASINVSV...PFDYDPNEKSKHKFMVQSMFAPTDTS -------110-------120----- DMEAVWKEAKPEDLMDSKLRCVFEL ||||||||||||||||||||||||| DMEAVWKEAKPEDLMDSKLRCVFEL
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAKVEQVLSLEPQHELKFRGPFTDVVTTNLKLGNPTDRNVCFKVKTTAPRRYCVRSNSGIIDAGASINVSVMLQPFDYDPNEKSKHKFMVQSMFAPTDTS ||||| ||| |||||| | ||| ||| | ||| |||| ||||||| |||||||| |||||||||| | | || || |||||||||||| |||| .AKVEQ..SLE.QHELKF.G.FTD.VTT.L.LGN.TDRN..FKVKTTA....CVRSNSGI.DAGASINVSV..Q.F.YD.NE.SKHKFMVQSMFA.TDTS -------110-------120----- DMEAVWKEAKPEDLMDSKLRCVFEL |||||||||| |||||||||||||| DMEAVWKEAK.EDLMDSKLRCVFEL
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MAKVEQVLSLEPQHELKFRGPFTDVVTTNLKLGNPTDRNVCFKVKTTAPRRYCVRSNSGIIDAGASINVSVMLQPFDYDPNEKSKHKFMVQSMFAPTDTS |||||||||||| ||||||||||| ||||||||| |||||| ||||| |||||||| ||||| ..KVEQVLSLEPQH......PFTDVVTTNLK........................SNSGIIDAG.SINVSV.........NEKSK.KFMVQSMF.PTDTS -------110-------120----- DMEAVWKEAKPEDLMDSKLRCVFEL ||||||| ||||||||||||||||| DMEAVWK.AKPEDLMDSKLRCVFEL