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Found 1 Document (1.3 seconds)

BMRB: 5406

1J3S

Backbone 1H, 13C, and 15N Chemical Shift Assignments for Human Cytochrome c

Authors

Jeng, W., Chuang, W.

Assembly

cytochrome c

Entity

1. cytochrome c (polymer, Thiol state: all other bound), 104 monomers, 11617.39 Da Detail

GDVEKGKKIF IMKCSQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGYSYTA ANKNKGIIWG EDTLMEYLEN PKKYIPGTKM IFVGIKKKEE RADLIAYLKK ATNE

2. HEC (non-polymer), 618.503 Da

Total weight

12235.893 Da

Max. entity weight

11617.39 Da

Entity Connection

metal coordination 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	metal coordination	sing	1:CYS14:SG	2:HEC1:FE
2	metal coordination	sing	1:CYS17:SG	2:HEC1:FE

Source organism

Homo sapiens

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 75.9 %, Completeness (bb): 81.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	75.9 % (950 of 1252)	95.2 % (630 of 662)	45.0 % (217 of 482)	95.4 % (103 of 108)
Backbone	81.8 % (504 of 616)	96.8 % (210 of 217)	66.6 % (199 of 299)	95.0 % (95 of 100)
Sidechain	73.9 % (537 of 727)	94.4 % (420 of 445)	39.8 % (109 of 274)	100.0 % (8 of 8)
Aromatic	48.9 % (46 of 94)	95.7 % (45 of 47)	0.0 % (0 of 46)	100.0 % (1 of 1)
Methyl	56.4 % (53 of 94)	97.9 % (46 of 47)	14.9 % (7 of 47)

1. cytochrome c

GDVEKGKKIF IMKCSQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGYSYTA ANKNKGIIWG EDTLMEYLEN PKKYIPGTKM IFVGIKKKEE RADLIAYLKK ATNE

Show sample condition

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

Chem. Shift Complete2

Sequence coverage: 21.2 %, Completeness: 43.9 %, Completeness (bb): 49.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	43.9 % (1100 of 2504)	52.7 % (698 of 1324)	28.8 % (278 of 964)	57.4 % (124 of 216)
Backbone	49.5 % (610 of 1232)	56.7 % (246 of 434)	41.5 % (248 of 598)	58.0 % (116 of 200)
Sidechain	41.0 % (596 of 1454)	50.8 % (452 of 890)	24.8 % (136 of 548)	50.0 % (8 of 16)
Aromatic	24.5 % (46 of 188)	47.9 % (45 of 94)	0.0 % (0 of 92)	50.0 % (1 of 2)
Methyl	35.6 % (67 of 188)	56.4 % (53 of 94)	14.9 % (14 of 94)

1. cytochrome c

GDVEKGKKIF IMKCSQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGYSYTA ANKNKGIIWG EDTLMEYLEN PKKYIPGTKM IFVGIKKKEE RADLIAYLKK ATNE

Show sample condition

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

Release date

2003-07-29

Citation

Expression and characterization of recombinant human cytochrome c in E. coli
Jeng, W., Chen, C., Chang, H., Chuang, W.
J. Bioenerg. Biomembr. (2002), 34, 423-431, PubMed 12678434 , Abstract

Related entities 1. cytochrome c, : 1 : 5 : 3 : 8 : 219 entities Detail

Interaction partners 1. cytochrome c, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 13 experiments Detail

1 1H-1H NOESY

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

2 1H-1H TOCSY

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

3 1H-15N HSQC

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

4 1H-1H-15N NOESY

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

5 1H-1H-15N TOCSY

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

6 13C-1H-1H NOESY

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

7 1H-13C-1H HCCH-TOCSY

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

8 1H-13C-1H HCCH-COSY

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

9 1H-13C-1H HCCH-NOESY

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

10 HNCACB

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

11 CBCA(CO)NH

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

12 HBHA(CBCA)NH

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

13 HBHA(CBCACO)NH

Instrument

Model Bruker Avance (600 MHz)

Sample #1

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
1	cytochrome c			2 mM

Sample #2

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
2	cytochrome c	[U-15N]		2 mM

Sample #3

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
3	cytochrome c	[U-13C; U-15N]		2 mM

Sample #4

Temperature 300 (±0.1) K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Type	Concentration
4	cytochrome c	selective 15N-G		0.5 mM

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5406_3.str
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:14:CYS:SG	2:1:HEC:FE	oxidized, CA 54.775, CB 37.5 ppm	unknown	n/a
1:17:CYS:SG	2:1:HEC:FE	oxidized, CA 54.629, CB 38.818 ppm	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	HEC	HEME C	Assigned chemical shifts

Content subtype: bmr5406_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_1	Warning	1042	100.0 (chain: 1, length: 104)
2	Assigned chemical shifts	shift_set_2	Warning	36	100.0 (chain: 2, length: 1)
1	Chemical shift references	chemical_shift_reference	OK	3	No information

Assigned chemical shifts

Saveframe: shift_set_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 104, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 736
  - ¹³C chemical shifts: 203
  - ¹⁵N chemical shifts: 103
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1
Saveframe: shift_set_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 20
  - ¹³C chemical shifts: 16
- Completeness of assignments
  - Entity_assemble_ID: 2
- Histogram of normalized assigned chemical shifts

Keywords cytochrome c, ferrocytochrome c, hemeprotein, electron transfer, resonance assignment

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
18	HIS	HD1	9.676
26	HIS	HD1	7.03

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	445	424	95.3
¹³C chemical shifts	274	99	36.1
¹⁵N chemical shifts	10	8	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	49	98.0
¹³C chemical shifts	50	6	12.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	662	636	96.1
¹³C chemical shifts	482	203	42.1
¹⁵N chemical shifts	110	103	93.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	217	212	97.7
¹³C chemical shifts	208	104	50.0
¹⁵N chemical shifts	100	95	95.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	45	95.7
¹³C chemical shifts	46	0	0.0
¹⁵N chemical shifts	1	1	100.0

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Found 1 Document (1.3 seconds)

BMRB: 5406

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Related entities 1. cytochrome c, : 1 : 5 : 3 : 8 : 219 entities Detail

Interaction partners 1. cytochrome c, : 1 interactors Detail

Experiments performed 13 experiments Detail

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