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BMRB: 34495

6Y8V

Rhodospirillum rubrum reduced CooT solution structure

Authors

Assembly

CooT

Entity

1. CooT (polymer, Thiol state: all free), 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: 98.7 %, Completeness (bb): 98.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	98.7 % (746 of 756)	99.5 % (387 of 389)	97.3 % (289 of 297)	100.0 % (70 of 70)
Backbone	98.6 % (410 of 416)	98.6 % (146 of 148)	98.0 % (196 of 200)	100.0 % (68 of 68)
Sidechain	99.0 % (396 of 400)	100.0 % (241 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	100.0 % (94 of 94)	100.0 % (47 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

Protein Blocks Logo

Calculated from 20 models in PDB: 6Y8W, Strand ID: A, B Detail

Release date

2020-03-10

Citation

Rhodospirillum rubrum reduced CooT solution structure
Chagot, B.

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

Experiments performed 10 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

2 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

3 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

4 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

5 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

6 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

7 3D C(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-13C; U-15N] CooT, 90% H2O/10% D2O

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

8 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

9 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-13C; U-15N] CooT, 90% H2O/10% D2O

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

10 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-13C; U-15N] CooT, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CooT	[U-13C; U-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	bmr34495_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: bmr34495_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	854		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: 487
  - ¹³C chemical shifts: 289
  - ¹⁵N chemical shifts: 78
- 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