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BMRB: 34494

6Y8V

Rhodospirillum rubrum oxidized CooT solution structure

Authors

Assembly

CooT

Entity

1. CooT (polymer, Thiol state: all disulfide bound), 70 monomers, 7394.383 × 2 Da Detail

GPGSMCMAKV VLTKADGGRV EIGDVLEVRA EGGAVRVTTL FDEEHAFPGL AIGRVDLRSG VISLIEEQNR

Total weight

14788.766 Da

Max. entity weight

7394.383 Da

Source organism

Rhodospirillum rubrum

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.4 %, Completeness (bb): 96.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.4 % (721 of 756)	93.3 % (363 of 389)	97.3 % (289 of 297)	98.6 % (69 of 70)
Backbone	96.6 % (402 of 416)	93.9 % (139 of 148)	98.0 % (196 of 200)	98.5 % (67 of 68)
Sidechain	94.7 % (379 of 400)	92.9 % (224 of 241)	97.5 % (153 of 157)	100.0 % (2 of 2)
Aromatic	83.3 % (20 of 24)	100.0 % (12 of 12)	66.7 % (8 of 12)
Methyl	98.9 % (93 of 94)	97.9 % (46 of 47)	100.0 % (47 of 47)

1. entity 1

GPGSMCMAKV VLTKADGGRV EIGDVLEVRA EGGAVRVTTL FDEEHAFPGL AIGRVDLRSG VISLIEEQNR

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6Y8V, Strand ID: A, B Detail

Release date

2020-03-10

Citation

Rhodospirillum rubrum oxidized CooT solution structure
Chagot, B.

Related entities 1. CooT, : 1 : 1 : 1 : 3 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

4 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

5 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

6 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

7 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

8 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

9 3D H(CCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

10 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

11 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 1 mM [U-100% 13C; U-100% 15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-100% 13C; U-100% 15N]		1 (±0.1) mM
2	NaP buffer	natural abundance		100 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34494_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: bmr34494_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	853		100.0 (chain: 1, length: 70)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 70, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 486
  - ¹³C chemical shifts: 290
  - ¹⁵N chemical shifts: 77
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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: 1

Keywords ANAEROBIC METABOLISM, METAL BINDING PROTEIN, NICKEL-BINDING PROTEIN