BMRBj - BMREntryMaster

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BMRB: 28052

6TR8

1H, 13C, and 15N chemical shift assignments of the C. diphtheriae methionine sulfoxide reductase B

Authors

Tossounian, M.N., Messens, J., Volkov, A.N.

Assembly

MsrB

Entity

1. MsrB (polymer, Thiol state: free and other bound), 136 monomers, 15282.81 Da Detail

MTNFKLITDT EWRQRLSSEE YRVLREAGTE APHTGEYTNT TTEGIYSCRA CGTELFRSTE KFNSHCGWPS FFSPLAGDKV IERTDTSHGM VRTEVICANC ESHLGHVFAG EGYDTPTDLR YCINSVCLTL IPAEES

2. ZINC ION (non-polymer), 65.409 Da

Total weight

15348.219 Da

Max. entity weight

15282.81 Da

Entity Connection

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:CYS48:SG	2:ZN1:ZN
2	na	sing	1:CYS51:SG	2:ZN1:ZN
3	na	sing	1:CYS97:SG	2:ZN1:ZN
4	na	sing	1:CYS100:SG	2:ZN1:ZN

Source organism

Corynebacterium diphtheriae

Exptl. method

Refine. method

simulated annealingtorsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.3 %, Completeness: 84.8 %, Completeness (bb): 92.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.8 % (1286 of 1516)	83.8 % (652 of 778)	84.6 % (507 of 599)	91.4 % (127 of 139)
Backbone	92.8 % (748 of 806)	93.9 % (260 of 277)	92.0 % (366 of 398)	93.1 % (122 of 131)
Sidechain	78.2 % (654 of 836)	78.2 % (392 of 501)	78.6 % (257 of 327)	62.5 % (5 of 8)
Aromatic	47.2 % (68 of 144)	48.6 % (35 of 72)	44.3 % (31 of 70)	100.0 % (2 of 2)
Methyl	97.0 % (128 of 132)	97.0 % (64 of 66)	97.0 % (64 of 66)

1. MsrB

MTNFKLITDT EWRQRLSSEE YRVLREAGTE APHTGEYTNT TTEGIYSCRA CGTELFRSTE KFNSHCGWPS FFSPLAGDKV IERTDTSHGM VRTEVICANC ESHLGHVFAG EGYDTPTDLR YCINSVCLTL IPAEES

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

Protein Blocks Logo

Calculated from 20 models in PDB: 6TR8, Strand ID: A Detail

Release date

2019-12-01

Citation

Methionine sulfoxide reductase B from Corynebacterium diphtheriae catalyzes sulfoxide reduction via an intramolecular disulfide cascade
Tossounian, M.A., Khanh Truong, A.C., Buts, L., Wahni, K., Mourenza, A., Leermakers, M., Vertommen, D., Mateos, L.M., Volkov, A.N., Messens, J.
J. Biol. Chem. (2020), 295, 3664-3677, PubMed 31992594 , DOI 10.1074/jbc.RA119.012438 , Abstract

Related entities 1. MsrB, : 1 : 160 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

2 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

3 3D HN(CO)CACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

4 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

5 3D HN(CA)CO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

7 3D (H)CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

8 3D H(C)CH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

9 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

10 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

12 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

13 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

14 2D (HB)CB(CGCD)HD

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

15 2D (HB)CB(CGCDCE)HE

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	MsrB	[U-13C; U-15N]		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM
4	DTT	natural abundance		2 mM
5	D2O	[U-100% 2H]		10 %

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr28052_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	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)
1:48:CYS:SG	2:1:ZN:ZN	reduced, CA 60.03701, CB 31.7116 ppm	unknown	n/a
1:51:CYS:SG	2:1:ZN:ZN	oxidized 20.6%, reduced 79.4%, CA 58.16543, CB 32.47501 ppm	unknown	n/a
1:97:CYS:SG	2:1:ZN:ZN	reduced, CA 60.05647, CB 31.60654 ppm	unknown	n/a
1:100:CYS:SG	2:1:ZN:ZN	oxidized 30.7%, reduced 69.3%, CA 58.05023, CB 32.79839 ppm	unknown	n/a

Non-standard residues

None

Content subtype: bmr28052_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1355		93.4 (chain: 1, length: 136)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 136, Sequence coverage: 93.4%
- Total number of assignments
  - ¹H chemical shifts: 746
  - ¹³C chemical shifts: 488
  - ¹⁵N chemical shifts: 121
- 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