NMR structure of a two-transmembrane segment TM VI-VII of NHE1
Polymer type: polypeptide(L)
Total | 1H | |
---|---|---|
All | 84.4 % (293 of 347) | 84.4 % (293 of 347) |
Backbone | 95.7 % (111 of 116) | 95.7 % (111 of 116) |
Sidechain | 78.8 % (182 of 231) | 78.8 % (182 of 231) |
Aromatic | 47.8 % (11 of 23) | 47.8 % (11 of 23) |
Methyl | 100.0 % (49 of 49) | 100.0 % (49 of 49) |
1. entity
GSKKKDNLLF GSIISAVDPV AVLAVFEEIH INELLHILVF GESLLNDAVT VVLYKKKSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-2H] | 5 % | |
3 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
4 | H2O | natural abundance | 95 % | |
5 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
7 | D2O | [U-2H] | 100 % | |
8 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
9 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-2H] | 5 % | |
3 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
4 | H2O | natural abundance | 95 % | |
5 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-2H] | 5 % | |
3 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
4 | H2O | natural abundance | 95 % | |
5 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-2H] | 5 % | |
3 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
4 | H2O | natural abundance | 95 % | |
5 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-2H] | 5 % | |
3 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
4 | H2O | natural abundance | 95 % | |
5 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-2H] | 5 % | |
3 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
4 | H2O | natural abundance | 95 % | |
5 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
2 | D2O | [U-2H] | 5 % | |
3 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
4 | H2O | natural abundance | 95 % | |
5 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Varian INOVA - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | entity | [U-15N] | 1.0 ~ 2.0 mM | |
7 | D2O | [U-2H] | 100 % | |
8 | DSS | [1,1,2,2,3,3-2H6] | 0.25 mM | |
9 | dodecylphosphocholine | [U-2H] | 75.0 ~ 150.0 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19484_2mdf.nef |
Input source #2: Coordindates | 2mdf.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
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK --------10--------20--------30--------40--------50-------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 57 | 0 | 0 | 100.0 |
Content subtype: combined_19484_2mdf.nef
Assigned chemical shifts
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK ||||||||||||||||||||||||||||| ||||||||||||||||||||||||||| GSKKKDNLLFGSIISAVDPVAVLAVFEEI.INELLHILVFGESLLNDAVTVVLYKKK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 347 | 295 | 85.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 116 | 113 | 97.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 231 | 182 | 78.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 49 | 49 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 23 | 11 | 47.8 |
Distance restraints
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK |||||||||||||||||||||||||||| ||||||||||||||||||||||||||| .SKKKDNLLFGSIISAVDPVAVLAVFEEI.INELLHILVFGESLLNDAVTVVLYKKK
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK || ||| || | ||||||||||| | |||||||| ||| ||||||| ...KK..LLF..II..V.PVAVLAVFEEI.I.ELLHILVF...LLN.AVTVVLY -------230-------240-------250-------260-------270----
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK ||||||||||||||||||||||||||| |||||||||||||||||||||||||| ..KKKDNLLFGSIISAVDPVAVLAVFEEI.INELLHILVFGESLLNDAVTVVLYKK -------230-------240-------250-------260-------270------
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK ||||||| |||||||||||||| ||||||| || |||||||||||||||| .......LLFGSII.AVDPVAVLAVFEEI.INELLHI.VF.ESLLNDAVTVVLYKKK
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..KKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK |||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK | | ||| ||| ||||||||||||| ||||| | || | ||| ||||||| ..K.K..LLF.SII..VDPVAVLAVFEEI.INELL.I.VF.E.LLN..VTVVLYK -------230-------240-------250-------260-------270-----
Dihedral angle restraints
-------230-------240-------250-------260-------270------- GSKKKDNLLFGSIISAVDPVAVLAVFEEIHINELLHILVFGESLLNDAVTVVLYKKK ||||||||| |||||||||| |||||||||||||||||||||| .......LLFGSIISA.DPVAVLAVFE.....ELLHILVFGESLLNDAVTVVLY -------230-------240-------250-------260-------270----