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BMRB: 30021

5ID3

Solution structure of the pore-forming region of C. elegans Mitochondrial Calcium Uniporter (MCU)

Authors

Oxenoid, K., Dong, Y., Cao, C., Cui, T., Sancak, Y., Markhard, A.L., Grabarek, Z., Kong, L., Liu, Z., Ouyang, B., Cong, Y., Mootha, V.K., Chou, J.J.

Assembly

Mitochondrial Calcium Uniporter

Entity

1. Mitochondrial Calcium Uniporter (polymer), 159 monomers, 18897.95 × 5 Da Detail

MAALSVDEYK LSREKKLLLQ LENAETLLAP LHDAKRKIEQ EAEAHTDRVA WAGFAASGVQ TGLFARLTWW EYSWDIVEPV TYFATYSTVA ATFGYYLYTQ QSFEYPSARE RVYTKQFYRR AQKQNFDIEK YNRLVTEVDE LRNQLKRLRD PLEHHHHHH

Total weight

94489.75 Da

Max. entity weight

18897.95 Da

Source organism

Caenorhabditis elegans

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.7 %, Completeness: 37.2 %, Completeness (bb): 72.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	37.2 % (722 of 1940)	17.4 % (175 of 1006)	53.3 % (406 of 762)	82.0 % (141 of 172)
Backbone	72.7 % (688 of 946)	47.8 % (152 of 318)	83.5 % (395 of 473)	91.0 % (141 of 155)
Sidechain	12.4 % (142 of 1149)	3.3 % (23 of 688)	26.8 % (119 of 444)	0.0 % (0 of 17)
Aromatic	0.0 % (0 of 238)	0.0 % (0 of 119)	0.0 % (0 of 115)	0.0 % (0 of 4)
Methyl	14.5 % (25 of 172)	7.0 % (6 of 86)	22.1 % (19 of 86)

1. Mitochondrial Calcium Uniporter

MAALSVDEYK LSREKKLLLQ LENAETLLAP LHDAKRKIEQ EAEAHTDRVA WAGFAASGVQ TGLFARLTWW EYSWDIVEPV TYFATYSTVA ATFGYYLYTQ QSFEYPSARE RVYTKQFYRR AQKQNFDIEK YNRLVTEVDE LRNQLKRLRD PLEHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 306 (±0.2) K, pH 6.5 (±0.1), Details 0.8 mM [100% 13C; 100% 15N; 85% 2H] MCU-dNTD, 27 mM Foscholine-14, 20 mM MES, 75 mM NaCl, 2 mM EDTA, 0.3 mM NaN3, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	2 (±1.0) mM
2	Foscholine-14	natural abundance	27 (±5.0) mM
3	MCU-dNTD	[100% 13C; 100% 15N; 85% 2H]	0.8 (±0.05) mM
4	MES	natural abundance	20 (±1.0) mM
5	NaCl	natural abundance	75 (±1.0) mM
6	NaN3	natural abundance	0.3 (±0.5) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 306 (±0.2) K, pH 6.5 (±0.1), Details 0.8 mM [100% 13C; 100% 15N] MCU-dNTD, 27 mM [100% 2H at acyl chain] Foscholine-14, 20 mM MES, 75 mM NaCl, 2 mM EDTA, 0.3 mM NaN3, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
9	EDTA	natural abundance	2 (±1.0) mM
10	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
11	MCU-dNTD	[100% 13C; 100% 15N]	0.8 (±0.05) mM
12	MES	natural abundance	20 (±1.0) mM
13	NaCl	natural abundance	75 (±1.0) mM
14	NaN3	natural abundance	0.3 (±0.5) mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 306 (±0.2) K, pH 6.5 (±0.1), Details 0.4 mM [100% 15N; 100% 2H] MCU-dNTD, 0.4 mM [15% 13C] MCU-dNTD, 27 mM [100% 2H at acyl chain] Foscholine-14, 20 mM MES, 75 mM NaCl, 2 mM EDTA, 0.3 mM NaN3, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
17	EDTA	natural abundance	2 (±1.0) mM
18	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
19	MCU-dNTD-1	[100% 15N; 100% 2H]	0.4 (±0.05) mM
20	MCU-dNTD-2	[15% 13C]	0.4 (±0.05) mM
21	MES	natural abundance	20 (±1.0) mM
22	NaCl	natural abundance	75 (±1.0) mM
23	NaN3	natural abundance	0.3 (±0.5) mM
24	H2O	natural abundance	95 %
25	D2O	natural abundance	5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -1.77 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -1.77 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -1.04 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 5ID3, Strand ID: A, B, C, D, E Detail

Release date

2016-05-22

Citation

Architecture of the mitochondrial calcium uniporter
Oxenoid, K., Dong, Y., Cao, C., Cui, T., Sancak, Y., Markhard, A.L., Grabarek, Z., Kong, L., Liu, Z., Ouyang, B., Cong, Y., Mootha, V.K., Chou, J.J.
Nature (2016), 533, 269-273, PubMed 27135929 , DOI 10.1038/nature17656 , Abstract

Related entities 1. Mitochondrial Calcium Uniporter, : 1 : 31 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N TROSY

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 306 (±0.2) K, pH 6.5 (±0.1), Details 0.8 mM [100% 13C; 100% 15N; 85% 2H] MCU-dNTD, 27 mM Foscholine-14, 20 mM MES, 75 mM NaCl, 2 mM EDTA, 0.3 mM NaN3, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	2 (±1.0) mM
2	Foscholine-14	natural abundance	27 (±5.0) mM
3	MCU-dNTD	[100% 13C; 100% 15N; 85% 2H]	0.8 (±0.05) mM
4	MES	natural abundance	20 (±1.0) mM
5	NaCl	natural abundance	75 (±1.0) mM
6	NaN3	natural abundance	0.3 (±0.5) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

2 3D tr-HNCA

Instrument

Bruker AvanceII - 600 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	2 (±1.0) mM
2	Foscholine-14	natural abundance	27 (±5.0) mM
3	MCU-dNTD	[100% 13C; 100% 15N; 85% 2H]	0.8 (±0.05) mM
4	MES	natural abundance	20 (±1.0) mM
5	NaCl	natural abundance	75 (±1.0) mM
6	NaN3	natural abundance	0.3 (±0.5) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

3 3D tr-HN(CO)CA

Instrument

Bruker AvanceII - 600 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	2 (±1.0) mM
2	Foscholine-14	natural abundance	27 (±5.0) mM
3	MCU-dNTD	[100% 13C; 100% 15N; 85% 2H]	0.8 (±0.05) mM
4	MES	natural abundance	20 (±1.0) mM
5	NaCl	natural abundance	75 (±1.0) mM
6	NaN3	natural abundance	0.3 (±0.5) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

4 3D tr-HN(CA)CO

Instrument

Bruker AvanceII - 600 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	2 (±1.0) mM
2	Foscholine-14	natural abundance	27 (±5.0) mM
3	MCU-dNTD	[100% 13C; 100% 15N; 85% 2H]	0.8 (±0.05) mM
4	MES	natural abundance	20 (±1.0) mM
5	NaCl	natural abundance	75 (±1.0) mM
6	NaN3	natural abundance	0.3 (±0.5) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

5 3D tr-HNCO

Instrument

Bruker AvanceII - 600 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	2 (±1.0) mM
2	Foscholine-14	natural abundance	27 (±5.0) mM
3	MCU-dNTD	[100% 13C; 100% 15N; 85% 2H]	0.8 (±0.05) mM
4	MES	natural abundance	20 (±1.0) mM
5	NaCl	natural abundance	75 (±1.0) mM
6	NaN3	natural abundance	0.3 (±0.5) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

6 3D tr-HN(CA)CB

Instrument

Bruker AvanceII - 600 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	2 (±1.0) mM
2	Foscholine-14	natural abundance	27 (±5.0) mM
3	MCU-dNTD	[100% 13C; 100% 15N; 85% 2H]	0.8 (±0.05) mM
4	MES	natural abundance	20 (±1.0) mM
5	NaCl	natural abundance	75 (±1.0) mM
6	NaN3	natural abundance	0.3 (±0.5) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

7 3D 15N-15N HSQC-NOESY-TROSY

Instrument

Bruker AvanceII - 600 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	2 (±1.0) mM
2	Foscholine-14	natural abundance	27 (±5.0) mM
3	MCU-dNTD	[100% 13C; 100% 15N; 85% 2H]	0.8 (±0.05) mM
4	MES	natural abundance	20 (±1.0) mM
5	NaCl	natural abundance	75 (±1.0) mM
6	NaN3	natural abundance	0.3 (±0.5) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

8 3D 1H-15N NOESY-TROSY

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 306 (±0.2) K, pH 6.5 (±0.1), Details 0.8 mM [100% 13C; 100% 15N] MCU-dNTD, 27 mM [100% 2H at acyl chain] Foscholine-14, 20 mM MES, 75 mM NaCl, 2 mM EDTA, 0.3 mM NaN3, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
9	EDTA	natural abundance	2 (±1.0) mM
10	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
11	MCU-dNTD	[100% 13C; 100% 15N]	0.8 (±0.05) mM
12	MES	natural abundance	20 (±1.0) mM
13	NaCl	natural abundance	75 (±1.0) mM
14	NaN3	natural abundance	0.3 (±0.5) mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

9 3D 1H-15N NOESY-TROSY

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
9	EDTA	natural abundance	2 (±1.0) mM
10	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
11	MCU-dNTD	[100% 13C; 100% 15N]	0.8 (±0.05) mM
12	MES	natural abundance	20 (±1.0) mM
13	NaCl	natural abundance	75 (±1.0) mM
14	NaN3	natural abundance	0.3 (±0.5) mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

10 3D 1H-13C Methyl NOESY

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
9	EDTA	natural abundance	2 (±1.0) mM
10	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
11	MCU-dNTD	[100% 13C; 100% 15N]	0.8 (±0.05) mM
12	MES	natural abundance	20 (±1.0) mM
13	NaCl	natural abundance	75 (±1.0) mM
14	NaN3	natural abundance	0.3 (±0.5) mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

11 3D 1H-13C Methyl NOESY

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
9	EDTA	natural abundance	2 (±1.0) mM
10	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
11	MCU-dNTD	[100% 13C; 100% 15N]	0.8 (±0.05) mM
12	MES	natural abundance	20 (±1.0) mM
13	NaCl	natural abundance	75 (±1.0) mM
14	NaN3	natural abundance	0.3 (±0.5) mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

12 3D 1H-15N NOESY-TROSY

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 306 (±0.2) K, pH 6.5 (±0.1), Details 0.4 mM [100% 15N; 100% 2H] MCU-dNTD, 0.4 mM [15% 13C] MCU-dNTD, 27 mM [100% 2H at acyl chain] Foscholine-14, 20 mM MES, 75 mM NaCl, 2 mM EDTA, 0.3 mM NaN3, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
17	EDTA	natural abundance	2 (±1.0) mM
18	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
19	MCU-dNTD-1	[100% 15N; 100% 2H]	0.4 (±0.05) mM
20	MCU-dNTD-2	[15% 13C]	0.4 (±0.05) mM
21	MES	natural abundance	20 (±1.0) mM
22	NaCl	natural abundance	75 (±1.0) mM
23	NaN3	natural abundance	0.3 (±0.5) mM
24	H2O	natural abundance	95 %
25	D2O	natural abundance	5 %

13 3D 1H-15N NOESY-TROSY

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
17	EDTA	natural abundance	2 (±1.0) mM
18	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
19	MCU-dNTD-1	[100% 15N; 100% 2H]	0.4 (±0.05) mM
20	MCU-dNTD-2	[15% 13C]	0.4 (±0.05) mM
21	MES	natural abundance	20 (±1.0) mM
22	NaCl	natural abundance	75 (±1.0) mM
23	NaN3	natural abundance	0.3 (±0.5) mM
24	H2O	natural abundance	95 %
25	D2O	natural abundance	5 %

14 2D 1H-13C HSQC aliphatic

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
9	EDTA	natural abundance	2 (±1.0) mM
10	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
11	MCU-dNTD	[100% 13C; 100% 15N]	0.8 (±0.05) mM
12	MES	natural abundance	20 (±1.0) mM
13	NaCl	natural abundance	75 (±1.0) mM
14	NaN3	natural abundance	0.3 (±0.5) mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

15 2D 1H-13C HSQC aliphatic

Instrument

Bruker AvanceIII - 900 MHz cryogenic probe

Sample

#	Name	Isotope labeling	Concentration
17	EDTA	natural abundance	2 (±1.0) mM
18	Foscholine-14	[100% 2H at acyl chain]	27 (±5.0) mM
19	MCU-dNTD-1	[100% 15N; 100% 2H]	0.4 (±0.05) mM
20	MCU-dNTD-2	[15% 13C]	0.4 (±0.05) mM
21	MES	natural abundance	20 (±1.0) mM
22	NaCl	natural abundance	75 (±1.0) mM
23	NaN3	natural abundance	0.3 (±0.5) mM
24	H2O	natural abundance	95 %
25	D2O	natural abundance	5 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30021_5id3.nef
Input source #2: Coordindates	5id3.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

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--170-------180-------190-------200-------210-------220-------230-------240-------250-------260-----
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--270-------280-------290-------300-------310-------320----
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
-------110-------120-------130-------140-------150---------

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--170-------180-------190-------200-------210-------220-------230-------240-------250-------260-----
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--270-------280-------290-------300-------310-------320----
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
-------110-------120-------130-------140-------150---------

Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C

--170-------180-------190-------200-------210-------220-------230-------240-------250-------260-----
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--270-------280-------290-------300-------310-------320----
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
-------110-------120-------130-------140-------150---------

Entity_assembly_ID (NMR): D vs Auth_asym_ID (model): D

--170-------180-------190-------200-------210-------220-------230-------240-------250-------260-----
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--270-------280-------290-------300-------310-------320----
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
-------110-------120-------130-------140-------150---------

Entity_assembly_ID (NMR): E vs Auth_asym_ID (model): E

--170-------180-------190-------200-------210-------220-------230-------240-------250-------260-----
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MAALSVDEYKLSREKKLLLQLENAETLLAPLHDAKRKIEQEAEAHTDRVAWAGFAASGVQTGLFARLTWWEYSWDIVEPVTYFATYSTVAATFGYYLYTQ
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--270-------280-------290-------300-------310-------320----
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QSFEYPSARERVYTKQFYRRAQKQNFDIEKYNRLVTEVDELRNQLKRLRDPLEHHHHHH
-------110-------120-------130-------140-------150---------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Sequence coverage (%)
A	A	159	100.0
B	B	159	100.0
C	C	159	100.0
D	D	159	100.0
E	E	159	100.0

Content subtype: combined_30021_5id3.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	657		92.5 (chain: A, length: 159)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3165 (1)	noe	78.0 (chain: A, length: 159), 78.0 (chain: B, length: 159), 78.0 (chain: C, length: 159), 78.0 (chain: D, length: 159), 78.0 (chain: E, length: 159)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	990 (990)	.	68.6 (chain: A, length: 159), 68.6 (chain: B, length: 159), 68.6 (chain: C, length: 159), 68.6 (chain: D, length: 159), 68.6 (chain: E, length: 159)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 159, Sequence coverage: 92.5%
- Total number of assignments
  - ¹H chemical shifts: 136
  - ¹³C chemical shifts: 385
  - ¹⁵N chemical shifts: 136
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1006	136	13.5
¹³C chemical shifts	762	385	50.5
¹⁵N chemical shifts	184	136	73.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	318	136	42.8
¹³C chemical shifts	318	282	88.7
¹⁵N chemical shifts	155	136	87.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	688	0	0.0
¹³C chemical shifts	444	103	23.2
¹⁵N chemical shifts	29	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	87	0	0.0
¹³C chemical shifts	87	12	13.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	119	0	0.0
¹³C chemical shifts	115	0	0.0
¹⁵N chemical shifts	4	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 159, Sequence coverage: 78.0%
  - Entity_assembly_ID: B, Chain length: 159, Sequence coverage: 78.0%
  - Entity_assembly_ID: C, Chain length: 159, Sequence coverage: 78.0%
  - Entity_assembly_ID: D, Chain length: 159, Sequence coverage: 78.0%
  - Entity_assembly_ID: E, Chain length: 159, Sequence coverage: 78.0%
- Total number of restraints: 3165
- Weight of restraints: 1.0 (3165)
- Potential type of restraints: square-well-parabolic (3165)
- Range of distance target values: 2.0, 5.0 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
  - Chain_ID: C
  - Chain_ID: D
  - Chain_ID: E
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 159, Sequence coverage: 68.6%
  - Entity_assembly_ID: B, Chain length: 159, Sequence coverage: 68.6%
  - Entity_assembly_ID: C, Chain length: 159, Sequence coverage: 68.6%
  - Entity_assembly_ID: D, Chain length: 159, Sequence coverage: 68.6%
  - Entity_assembly_ID: E, Chain length: 159, Sequence coverage: 68.6%
- Total number of restraints: 990
- Total number of restraints per polymer type: 990
- Weight of restraints: 1.0 (990)
- Potential type of restraints: square-well-parabolic (990)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B
  - Chain_ID: C
  - Chain_ID: D
  - Chain_ID: E

Keywords MPSbyNMR, Membrane Protein Structures by Solution NMR, N-terminal domain truncation, PSI-Biology, Structural Genomics, TRANSPORT PROTEIN, calcium channel, mitochondria, pentamer

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Chemical shift reference

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Chemical shift reference

Related entities 1. Mitochondrial Calcium Uniporter, : 1 : 31 entities Detail

Experiments performed 15 experiments Detail

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NMR combined restraints 4 contents Detail