X-ray crystallography-solution NMR hybrid structure of mouse RyR2 domain A.
GSGSEIQFLR TDDEVVLQCT ATIHKEQQKL CLAAEGFGNR LCFLESTSNS KNVPPDLSIC TFVLEQSLSV RALQEMLANT VEKSEGQVDV EKWKFMMKTA QGGGHRTLLY GHAILLRHSY SGMYLCCLST SRSSTDKLAF DVGLQEDTTG EACWWTIHPA SKQRSEGEKV RVGDDLILVS VSSERYLHLS YGNSSWHVDA AFQQTLWSVA PISSGSEAA
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 42.8 % (1059 of 2472) | 23.1 % (294 of 1271) | 59.9 % (577 of 964) | 79.3 % (188 of 237) |
Backbone | 73.4 % (959 of 1306) | 48.9 % (220 of 450) | 86.0 % (551 of 641) | 87.4 % (188 of 215) |
Sidechain | 20.3 % (278 of 1369) | 9.4 % (77 of 821) | 38.2 % (201 of 526) | 0.0 % (0 of 22) |
Aromatic | 5.1 % (10 of 198) | 5.1 % (5 of 99) | 5.3 % (5 of 94) | 0.0 % (0 of 5) |
Methyl | 19.0 % (46 of 242) | 16.5 % (20 of 121) | 21.5 % (26 of 121) |
1. entity
GSGSEIQFLR TDDEVVLQCT ATIHKEQQKL CLAAEGFGNR LCFLESTSNS KNVPPDLSIC TFVLEQSLSV RALQEMLANT VEKSEGQVDV EKWKFMMKTA QGGGHRTLLY GHAILLRHSY SGMYLCCLST SRSSTDKLAF DVGLQEDTTG EACWWTIHPA SKQRSEGEKV RVGDDLILVS VSSERYLHLS YGNSSWHVDA AFQQTLWSVA PISSGSEAASolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7, Details wild-type RyR2A 10-224
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N; U-2H] | 0.4 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | TCEP | natural abundance | 2 mM | |
5 | DTT | natural abundance | 5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7, Details wild-type RyR2A 10-224
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N; U-2H] | 0.4 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | TCEP | natural abundance | 2 mM | |
5 | DTT | natural abundance | 5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7, Details wild-type RyR2A 10-224
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N; U-2H] | 0.4 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | TCEP | natural abundance | 2 mM | |
5 | DTT | natural abundance | 5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7, Details wild-type RyR2A 10-224
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N; U-2H] | 0.4 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | TCEP | natural abundance | 2 mM | |
5 | DTT | natural abundance | 5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7, Details wild-type RyR2A 10-224
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N; U-2H] | 0.4 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | TCEP | natural abundance | 2 mM | |
5 | DTT | natural abundance | 5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7, Details wild-type RyR2A 10-224
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N; U-2H] | 0.4 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | TCEP | natural abundance | 2 mM | |
5 | DTT | natural abundance | 5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7, Details wild-type RyR2A 10-224
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-13C; U-15N; U-2H] | 0.4 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium chloride | natural abundance | 300 mM | |
4 | TCEP | natural abundance | 2 mM | |
5 | DTT | natural abundance | 5 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19425_2mc2.nef |
Input source #2: Coordindates | 2mc2.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Ã…) |
---|---|---|---|---|
A:36:CYS:SG | A:65:CYS:SG | reduced, CA 57.174, CB 30.306 ppm | reduced, CA 57.9, CB 30.29 ppm | 2.034 |
Other 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----- GSGSEIQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPDLSICTFVLEQSLSVRALQEMLANTVEKSEGQVDVEKWKFMMKTA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSGSEIQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPDLSICTFVLEQSLSVRALQEMLANTVEKSEGQVDVEKWKFMMKTA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --110-------120-------130-------140-------150-------160-------170-------180-------190-------200----- QGGGHRTLLYGHAILLRHSYSGMYLCCLSTSRSSTDKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| QGGGHRTLLYGHAILLRHSYSGMYLCCLSTSRSSTDKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDA -------110-------120-------130-------140-------150-------160-------170-------180-------190-------200 --210-------220---- AFQQTLWSVAPISSGSEAA ||||||||||||||||||| AFQQTLWSVAPISSGSEAA -------210---------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 219 | 0 | 0 | 100.0 |
Content subtype: combined_19425_2mc2.nef
Assigned chemical shifts
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- GSGSEIQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPDLSICTFVLEQSLSVRALQEMLANTVEKSEGQVDVEKWKFMMKTA ||||||||||||||||||| ||||||||||| |||||||||| ||||||||||||||||||||||||||||||||||||||||| .....IQFLRTDDEVVLQCTATIH.EQQKLCLAAEG.GNRLCFLEST............CTFVLEQSLSVRALQEMLANTVEKSEGQVDVEKWKFMMKTA --110-------120-------130-------140-------150-------160-------170-------180-------190-------200----- QGGGHRTLLYGHAILLRHSYSGMYLCCLSTSRSSTDKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDA ||||||||||||| ||||||||||||||||||| ||||||||||||||||||| ||||||||||||| ||| ||||||||||||| |||||| QGGGHRTLLYGHA.LLRHSYSGMYLCCLSTSRS.TDKLAFDVGLQEDTTGEAC......ASKQRSEGEKVRV.DDL...SVSSERYLHLSYG..SWHVDA --210-------220---- AFQQTLWSVAPISSGSEAA |||||||||| |||||||| AFQQTLWSVA.ISSGSEAA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1271 | 185 | 14.6 |
13C chemical shifts | 964 | 541 | 56.1 |
15N chemical shifts | 246 | 185 | 75.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 450 | 185 | 41.1 |
13C chemical shifts | 438 | 370 | 84.5 |
15N chemical shifts | 215 | 185 | 86.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 821 | 0 | 0.0 |
13C chemical shifts | 526 | 171 | 32.5 |
15N chemical shifts | 31 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 125 | 0 | 0.0 |
13C chemical shifts | 125 | 14 | 11.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 99 | 0 | 0.0 |
13C chemical shifts | 94 | 0 | 0.0 |
15N chemical shifts | 5 | 0 | 0.0 |
Covalent bonds
Distance restraints
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- GSGSEIQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPDLSICTFVLEQSLSVRALQEMLANTVEKSEGQVDVEKWKFMMKTA |||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||| ......QFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTS....VPPDLSICTFVLEQSLSVRALQEMLANTV................... ---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- --110-------120-------130-------140-------150-------160-------170-------180-------190-------200----- QGGGHRTLLYGHAILLRHSYSGMYLCCLSTSRSSTDKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDA ||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ....HRTLLYGHAILLRHSYSGMYLCCLSTS......LAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDA --110-------120-------130-------140-------150-------160-------170-------180-------190-------200----- --210-------220---- AFQQTLWSVAPISSGSEAA |||||||||||| AFQQTLWSVAPI --210-------
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- GSGSEIQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPDLSICTFVLEQSLSVRALQEMLANTVEKSEGQVDVEKWKFMMKTA | ||||||||||| | || | ||||||| ||||||| | || | ||||||||||| |||||||||||||| |||||||||||| ......Q.LRTDDEVVLQC.A.IH.E.QKLCLAA..FGNRLCF.E.TS....V..DLSICTFVLEQ.LSVRALQEMLANTV.......DVEKWKFMMKTA ---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- --110-------120-------130-------140-------150-------160-------170-------180-------190-------200----- QGGGHRTLLYGHAILLRHSYSGMYLCCLSTSRSSTDKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDA ||| | |||||||||||| ||||||| | |||||| |||||||| | | || ||| |||||||| |||||| | | | | || QGG..R.LLYGHAILLRHS..GMYLCCL.T.........FDVGLQ.....EACWWTIH.A....S.GE.VRV.DDLILVSV.SERYLH.S.G..S.H.DA --110-------120-------130-------140-------150-------160-------170-------180-------190-------200----- --210-------220---- AFQQTLWSVAPISSGSEAA | || | | A.....WS.A.I --210-------
Dihedral angle restraints
---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- GSGSEIQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSNSKNVPPDLSICTFVLEQSLSVRALQEMLANTVEKSEGQVDVEKWKFMMKTA |||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||| |||||||||||||||| .....IQFLRTDDEVVLQCTATIHKEQQKLCLAAEGFGNRLCFLESTSN..NVPPDLSICTFVLEQSLSVRALQEMLANTVE..EGQVDVEKWKFMMKTA ---10--------20--------30--------40--------50--------60--------70--------80--------90-------100----- --110-------120-------130-------140-------150-------160-------170-------180-------190-------200----- QGGGHRTLLYGHAILLRHSYSGMYLCCLSTSRSSTDKLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDA | ||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| Q..GHRTLLYGHAILLRHSYSGMYLCCLSTSR....KLAFDVGLQEDTTGEACWWTIHPASKQRSEGEKVRVGDDLILVSVSSERYLHLSYGNSSWHVDA --110-------120-------130-------140-------150-------160-------170-------180-------190-------200----- --210-------220---- AFQQTLWSVAPISSGSEAA ||||||||||||| AFQQTLWSVAPIS --210--------