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BMRB: 50524

Backbone 1H, 13C, and 15N Chemical Shift Assignments for c-FLIPs_C8-1a compex

Authors

Hu, K., Bai, Z.

Assembly

c-FLIPs C8-1a

Entity

1. c-FLIPs C8-1a, entity 1 (polymer, Thiol state: free and other bound), 185 monomers, 21546.86 Da Detail

MGRSDSAEVI HQVEEALDTD EKEMLLFLCR DVAIDVVPPN VRDLLDILRE RGKLSVGDLA ELLYRVRRFD LLKRILKMDR KAVETHLLRN PHLVSDYRVL MAEIGEDLDK SDVSSLIGLM KDYMGRGKIS KEKSFLDLVV ELEKLNLVAP DQLDLLEKCL KNIHRIDLKT KIQKYKQLEH HHHHH

2. c-FLIPs C8-1a, entity 2 (polymer, Thiol state: not present), 8 monomers, 1029.062 Da Detail

DFSRNLYD

Total weight

22575.922 Da

Max. entity weight

21546.86 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.4 %, Completeness: 82.9 %, Completeness (bb): 92.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.9 % (1950 of 2352)	82.7 % (1013 of 1225)	82.7 % (756 of 914)	85.0 % (181 of 213)
Backbone	92.8 % (1067 of 1150)	93.1 % (362 of 389)	92.5 % (529 of 572)	93.1 % (176 of 189)
Sidechain	76.4 % (1060 of 1388)	77.9 % (651 of 836)	76.5 % (404 of 528)	20.8 % (5 of 24)
Aromatic	11.7 % (14 of 120)	11.7 % (7 of 60)	11.7 % (7 of 60)
Methyl	94.8 % (239 of 252)	96.0 % (121 of 126)	93.7 % (118 of 126)

1. entity 1

2. entity 2

DFSRNLYD

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details c-FLIPs protein binding a peptide C8-1a, and complex NMR data of c-FLIPs_C8-1a.

#	Name	Isotope labeling	Type	Concentration
1	c-FLIPs	[U-99% 13C; U-99% 15N]		0.6 mM
2	C8-1a	natural abundance		4.2 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
3	C8-1a	natural abundance		10 mM
4	c-FLIPs	[U-100% 15N]		0.6 mM

Release date

2020-10-19

Citation

Expression, purification, and characterization of c-FLIP tandem death effector domains from Escherichia coli
Hu, K., Bai, Z.
Protein Expr. Purif. (2022), 200, 106168-106168, PubMed 36084903 , DOI 10.1016/j.pep.2022.106168 , Abstract

Related entities 1. c-FLIPs C8-1a, entity 1, : 1 : 9 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details c-FLIPs protein binding a peptide C8-1a, and complex NMR data of c-FLIPs_C8-1a.

#	Name	Isotope labeling	Type	Concentration
1	c-FLIPs	[U-99% 13C; U-99% 15N]		0.6 mM
2	C8-1a	natural abundance		4.2 mM

2 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details c-FLIPs protein binding a peptide C8-1a, and complex NMR data of c-FLIPs_C8-1a.

#	Name	Isotope labeling	Type	Concentration
1	c-FLIPs	[U-99% 13C; U-99% 15N]		0.6 mM
2	C8-1a	natural abundance		4.2 mM

3 3D 13C-15N Filtered NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details c-FLIPs protein binding a peptide C8-1a, and complex NMR data of c-FLIPs_C8-1a.

#	Name	Isotope labeling	Type	Concentration
1	c-FLIPs	[U-99% 13C; U-99% 15N]		0.6 mM
2	C8-1a	natural abundance		4.2 mM

4 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
3	C8-1a	natural abundance		10 mM
4	c-FLIPs	[U-100% 15N]		0.6 mM

5 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
3	C8-1a	natural abundance		10 mM
4	c-FLIPs	[U-100% 15N]		0.6 mM

6 2D 1H-1H ROESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
3	C8-1a	natural abundance		10 mM
4	c-FLIPs	[U-100% 15N]		0.6 mM

7 2D 1H-1H 13C-15N Filtered NOESY

Instrument

Bruker AVANCE III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details c-FLIPs protein binding a peptide C8-1a, and complex NMR data of c-FLIPs_C8-1a.

#	Name	Isotope labeling	Type	Concentration
1	c-FLIPs	[U-99% 13C; U-99% 15N]		0.6 mM
2	C8-1a	natural abundance		4.2 mM

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50524_3.str
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

Content subtype: bmr50524_3.str

#	Content subtype	Saveframe	Status	# of rows	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	2184	100.0 (chain: 2, length: 8), 96.2 (chain: 1, length: 185)
1	Chemical shift references	chem_shift_reference_1	OK	2	No information
2	Chemical shift references	chem_shift_reference_2	OK	2	No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 2, Chain length: 8, Sequence coverage: 100.0%
  - Entity_assembly_ID: 1, Chain length: 185, Sequence coverage: 96.2%
- Total number of assignments
  - ¹H chemical shifts: 1259
  - ¹³C chemical shifts: 746
  - ¹⁵N chemical shifts: 179
- Completeness of assignments
  - Entity_assemble_ID: 2
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 2
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	5	55.6
¹³C chemical shifts	9	5	55.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1174	958	81.6
¹³C chemical shifts	876	720	82.2
¹⁵N chemical shifts	203	179	88.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	373	351	94.1
¹³C chemical shifts	548	511	93.2
¹⁵N chemical shifts	181	174	96.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	801	607	75.8
¹³C chemical shifts	506	378	74.7
¹⁵N chemical shifts	22	5	22.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	130	126	96.9
¹³C chemical shifts	130	121	93.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	15	93.8
¹³C chemical shifts	24	16	66.7
¹⁵N chemical shifts	8	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	30	85.7
¹³C chemical shifts	22	18	81.8
¹⁵N chemical shifts	2	0	0.0

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Found 1 Document (0.437 seconds)

BMRB: 50524

Sample #1

Sample #2

Related entities 1. c-FLIPs C8-1a, entity 1, : 1 : 9 entities Detail

Experiments performed 7 experiments Detail

Instrument

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Chemical shift validation 5 contents Detail