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BMRB: 17821

2LGQ

Human C30S/C59S-Cox17 mutant

Authors

Bertini, I., Ciofi-Baffoni, S., Gallo, A.

Assembly

Human C30S/C59S-Cox17 mutant

Entity

1. Human C30S/C59S-Cox17 mutant (polymer), 67 monomers, 7275.320 Da Detail

GSFTMPGLVD SNPAPPESQE KKPLKPCCAS PETKKARDAC IIEKGEEHCG HLIEAHKESM RALGFKI

Formula weight

7275.32 Da

Source organism

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 92.5 %, Completeness: 70.1 %, Completeness (bb): 88.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	70.1 % (534 of 762)	57.5 % (233 of 405)	83.4 % (246 of 295)	88.7 % (55 of 62)
Backbone	88.9 % (345 of 388)	87.9 % (116 of 132)	88.8 % (174 of 196)	91.7 % (55 of 60)
Sidechain	56.4 % (246 of 436)	42.9 % (117 of 273)	80.1 % (129 of 161)	0.0 % (0 of 2)
Aromatic	0.0 % (0 of 32)	0.0 % (0 of 16)	0.0 % (0 of 16)
Methyl	55.8 % (29 of 52)	11.5 % (3 of 26)	100.0 % (26 of 26)

1. Human C30S/C59S-Cox17 mutant

GSFTMPGLVD SNPAPPESQE KKPLKPCCAS PETKKARDAC IIEKGEEHCG HLIEAHKESM RALGFKI

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	C30S/C59S-Cox17_mutant	[U-100% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	EDTA	natural abundance		0.5 mM
4	DTT	natural abundance		1 mM
5	D2O	natural abundance		10 %
6	H2O	natural abundance		90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

LACS Plot; CA

Referencing offset: 2.82 ppm, Outliers: 3 Detail

LACS Plot; CB

Referencing offset: 2.82 ppm, Outliers: 3 Detail

LACS Plot; HA

Referencing offset: 0.13 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 2.78 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LGQ, Strand ID: A Detail

Release date

2011-09-12

Citation

Functional role of two interhelical disulfide bonds in human Cox17 protein from a structural perspective
Banci, L., Bertini, I., Cefaro, C., Ciofi-Baffoni, S., Gallo, A.
J. Biol. Chem. (2011), 286, 34382-34390, PubMed 21816817 , DOI 10.1074/jbc.M111.246223 , Abstract

Related entities 1. Human C30S/C59S-Cox17 mutant, : 1 : 4 : 19 entities Detail

Interaction partners 1. Human C30S/C59S-Cox17 mutant, : 15 interactors Detail

More details for 15 interactors identified by 5 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	C30S/C59S-Cox17_mutant	[U-100% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	EDTA	natural abundance		0.5 mM
4	DTT	natural abundance		1 mM
5	D2O	natural abundance		10 %
6	H2O	natural abundance		90 %

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

3 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

4 3D HNCA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

5 3D HN(CO)CA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

6 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

7 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	C30S/C59S-Cox17_mutant	[U-100% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	EDTA	natural abundance		0.5 mM
4	DTT	natural abundance		1 mM
5	D2O	natural abundance		10 %
6	H2O	natural abundance		90 %

10 3D 1H-13C NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
7	C30S/C59S-Cox17_mutant	[U-99% 13C; U-99% 15N]		1 mM
8	sodium phosphate	natural abundance		50 mM
9	EDTA	natural abundance		0.5 mM
10	DTT	natural abundance		1 mM
11	D2O	natural abundance		10 %
12	H2O	natural abundance		90 %

11 2D 1H-1H NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	C30S/C59S-Cox17_mutant	[U-100% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	EDTA	natural abundance		0.5 mM
4	DTT	natural abundance		1 mM
5	D2O	natural abundance		10 %
6	H2O	natural abundance		90 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17821_2lgq.nef
Input source #2: Coordindates	2lgq.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 (Å)
A:40:CYS:SG	A:49:CYS:SG	oxidized, CA 57.9, CB 36.4 ppm	oxidized, CA 51.7, CB 39.5 ppm	2.042

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

--------10--------20--------30--------40--------50--------60-------
GSFTMPGLVDSNPAPPESQEKKPLKPCCASPETKKARDACIIEKGEEHCGHLIEAHKESMRALGFKI
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSFTMPGLVDSNPAPPESQEKKPLKPCCASPETKKARDACIIEKGEEHCGHLIEAHKESMRALGFKI

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	67	0	0	100.0

Content subtype: combined_17821_2lgq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	517		91.0 (chain: A, length: 67)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	601 (1)	noe	85.1 (chain: A, length: 67)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	92 (92)	.	88.1 (chain: A, length: 67)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 91.0%
- Total number of assignments
  - ¹H chemical shifts: 219
  - ¹³C chemical shifts: 244
  - ¹⁵N chemical shifts: 54
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 85.1%
- Total number of restraints: 601
- Weight of restraints: 1.0 (601)
- Potential type of restraints: upper-bound-parabolic (601)
- Range of distance target values: 2.4, 5.8 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 88.1%
- Total number of restraints: 92
- Total number of restraints per polymer type: 92
- Weight of restraints: 1.0 (92)
- Potential type of restraints: square-well-parabolic (92)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Copper chaperone, Disulphide bond, IMS, Mitochondrial protein, NMR