BMRBj - BMREntryMaster

Found 1 Document (0.509 seconds)

BMRB: 51054

7S0N

MS3494

Authors

Kent, J.E., Shin, K., Zhang, L., Niederweis, M., Marassi, F.M.

Assembly

MS3494

Entity

1. MS3494 (polymer, Thiol state: all disulfide bound), 122 monomers, 14473.95 Da Detail

ADATDDYPIP NRIMRTPCTA EQIMAAARDV EPVYYERYMT DYKNKPPHVQ QAARDRIHWF FSMDYAGRRQ YSENTATDAF FEQLAWMWPN WAKLFFNNKG VAANTTDVCE QYPPDDMSVW NW

Formula weight

14473.95 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS18:SG	1:CYS109:SG

Source organism

Mycolicibacterium smegmatis

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.5 %, Completeness: 71.1 %, Completeness (bb): 93.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	71.1 % (1043 of 1467)	66.6 % (505 of 758)	74.5 % (423 of 568)	81.6 % (115 of 141)
Backbone	93.8 % (670 of 714)	92.0 % (218 of 237)	94.2 % (343 of 364)	96.5 % (109 of 113)
Sidechain	55.8 % (487 of 873)	55.1 % (287 of 521)	59.9 % (194 of 324)	21.4 % (6 of 28)
Aromatic	30.4 % (62 of 204)	36.3 % (37 of 102)	19.8 % (19 of 96)	100.0 % (6 of 6)
Methyl	92.6 % (87 of 94)	91.5 % (43 of 47)	93.6 % (44 of 47)

1. entity 1

ADATDDYPIP NRIMRTPCTA EQIMAAARDV EPVYYERYMT DYKNKPPHVQ QAARDRIHWF FSMDYAGRRQ YSENTATDAF FEQLAWMWPN WAKLFFNNKG VAANTTDVCE QYPPDDMSVW NW

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
5	sodium phosphate	natural abundance	50 mM
6	D2O	[U-100% 2H]	100 %

Release date

2021-08-09

Citation

A periplasmic cinched protein is required for siderophore secretion and virulence of Mycobacterium tuberculosis
Zhang, L., Kent, J.E., Whitaker, M., Young, D.C., Herrmann, D., Aleshin, A.E., Ko, Y.H., Cingolani, G., Saad, J.S., Moody, D.B., Marassi, F.M., Ehrt, S., Niederweis, M.
Nat. Commun. (2022), 13, 2255-2255, PubMed 35474308 , DOI 10.1038/s41467-022-29873-6 , Abstract

Related entities 1. MS3494, : 1 : 2 : 4 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

2 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

3 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

4 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

5 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

6 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

8 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
5	sodium phosphate	natural abundance	50 mM
6	D2O	[U-100% 2H]	100 %

9 2D 1H-13C HSQC/HMQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
5	sodium phosphate	natural abundance	50 mM
6	D2O	[U-100% 2H]	100 %

10 2D HBCBCGCDHD

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
5	sodium phosphate	natural abundance	50 mM
6	D2O	[U-100% 2H]	100 %

11 2D HBCBCGCDCEHE

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
5	sodium phosphate	natural abundance	50 mM
6	D2O	[U-100% 2H]	100 %

12 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
5	sodium phosphate	natural abundance	50 mM
6	D2O	[U-100% 2H]	100 %

13 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
5	sodium phosphate	natural abundance	50 mM
6	D2O	[U-100% 2H]	100 %

14 3D HCCH-COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
4	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
5	sodium phosphate	natural abundance	50 mM
6	D2O	[U-100% 2H]	100 %

15 1H-15N heteronoe

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	MS3494	[U-100% 13C; U-100% 15N]	0.55 mM
2	sodium phosphate	natural abundance	50 mM
3	D2O	[U-100% 2H]	10 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr51054_3.str
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)
1:18:CYS:SG	1:109:CYS:SG	oxidized, CA 55.378, CB 43.328 ppm	oxidized, CA 59.557, CB 39.061 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr51054_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1140		96.7 (chain: 1, length: 122)
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: 122, Sequence coverage: 96.7%
- Total number of assignments
  - ¹H chemical shifts: 604
  - ¹³C chemical shifts: 421
  - ¹⁵N chemical shifts: 115
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	237	222	93.7
¹³C chemical shifts	244	227	93.0
¹⁵N chemical shifts	113	109	96.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	53	48	90.6
¹³C chemical shifts	53	48	90.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	758	507	66.9
¹³C chemical shifts	568	421	74.1
¹⁵N chemical shifts	141	115	81.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	521	285	54.7
¹³C chemical shifts	324	194	59.9
¹⁵N chemical shifts	28	6	21.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	102	37	36.3
¹³C chemical shifts	96	19	19.8
¹⁵N chemical shifts	6	6	100.0

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Found 1 Document (0.509 seconds)

BMRB: 51054

Sample #1

Sample #2

Related entities 1. MS3494, : 1 : 2 : 4 entities Detail

Experiments performed 15 experiments Detail

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Chemical shift validation 3 contents Detail