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BMRB: 50594

7B2B

NMR resonance assignments for a docking domain pair with an attached thiolation domain from the PAX peptide-producing NRPS from Xenorhabdus cabanillasii

Authors

Watzel, J., Sarawi, S., Duchardt-Ferner, E., Bode, H.B., Woehnert, J.

Assembly

PaxA T1-Cdd

Entity

1. PaxA T1-Cdd (polymer, Thiol state: not reported), 104 monomers, 11968.30 Da Detail

DHSSVITQEY AAPQGEIEEQ LADIWQTILK IDRIGRYDNF FELGGHSLLV LQLQSRINEI FDVDISIQQL FAHPSICQLE ECIINAQLLQ FDADSLQDIY KSME

Formula weight

11968.3 Da

Source organism

Xenorhabdus cabanillasii

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.0 %, Completeness: 62.0 %, Completeness (bb): 96.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	62.0 % (772 of 1246)	57.5 % (370 of 644)	63.0 % (303 of 481)	81.8 % (99 of 121)
Backbone	96.9 % (601 of 620)	96.2 % (202 of 210)	97.4 % (300 of 308)	97.1 % (99 of 102)
Sidechain	37.1 % (269 of 726)	38.7 % (168 of 434)	37.0 % (101 of 273)	0.0 % (0 of 19)
Aromatic	0.0 % (0 of 98)	0.0 % (0 of 49)	0.0 % (0 of 48)	0.0 % (0 of 1)
Methyl	12.1 % (16 of 132)	12.1 % (8 of 66)	12.1 % (8 of 66)

1. entity 1

DHSSVITQEY AAPQGEIEEQ LADIWQTILK IDRIGRYDNF FELGGHSLLV LQLQSRINEI FDVDISIQQL FAHPSICQLE ECIINAQLLQ FDADSLQDIY KSME

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details PaxA T1-Cdd

#	Name	Isotope labeling	Type	Concentration
1	PaxA T1-Cdd	[U-13C; U-15N]		300 uM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		100 mM
4	D2O	[U-2H]		10 %
5	DSS	natural abundance		100 uM
6	beta-mercaptoethanol	natural abundance		2 mM

Release date

2020-11-24

Citation

NMR resonance assignments for a docking domain pair with an attached thiolation domain from the PAX peptide-producing NRPS from Xenorhabdus cabanillasii
Watzel, J., Sarawi, S., Duchardt-Ferner, E., Bode, H.B., Woehnert, J.
Biomol. NMR Assign. (2021), 15, 229-234, PubMed 33675014 , DOI 10.1007/s12104-021-10010-1 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 34575 released on 2021-02-02
    Title Solution structure of a non-covalent extended docking domain complex of the Pax NRPS: PaxA T1-CDD/PaxB NDD
  BMRB: 34576 released on 2021-02-02
    Title Solution structure of the Pax NRPS docking domain PaxB NDD

Related entities 1. PaxA T1-Cdd, : 1 : 48 entities Detail

Experiments performed 6 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details PaxA T1-Cdd

#	Name	Isotope labeling	Type	Concentration
1	PaxA T1-Cdd	[U-13C; U-15N]		300 uM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		100 mM
4	D2O	[U-2H]		10 %
5	DSS	natural abundance		100 uM
6	beta-mercaptoethanol	natural abundance		2 mM

2 3D HNCA

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details PaxA T1-Cdd

#	Name	Isotope labeling	Type	Concentration
1	PaxA T1-Cdd	[U-13C; U-15N]		300 uM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		100 mM
4	D2O	[U-2H]		10 %
5	DSS	natural abundance		100 uM
6	beta-mercaptoethanol	natural abundance		2 mM

3 3D HNCACB

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details PaxA T1-Cdd

#	Name	Isotope labeling	Type	Concentration
1	PaxA T1-Cdd	[U-13C; U-15N]		300 uM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		100 mM
4	D2O	[U-2H]		10 %
5	DSS	natural abundance		100 uM
6	beta-mercaptoethanol	natural abundance		2 mM

4 3D HNCO

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details PaxA T1-Cdd

#	Name	Isotope labeling	Type	Concentration
1	PaxA T1-Cdd	[U-13C; U-15N]		300 uM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		100 mM
4	D2O	[U-2H]		10 %
5	DSS	natural abundance		100 uM
6	beta-mercaptoethanol	natural abundance		2 mM

5 3D CBCA(CO)NH

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details PaxA T1-Cdd

#	Name	Isotope labeling	Type	Concentration
1	PaxA T1-Cdd	[U-13C; U-15N]		300 uM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		100 mM
4	D2O	[U-2H]		10 %
5	DSS	natural abundance		100 uM
6	beta-mercaptoethanol	natural abundance		2 mM

6 3D HBHA(CO)NH

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details PaxA T1-Cdd

#	Name	Isotope labeling	Type	Concentration
1	PaxA T1-Cdd	[U-13C; U-15N]		300 uM
2	sodium phosphate	natural abundance		50 mM
3	sodium chloride	natural abundance		100 mM
4	D2O	[U-2H]		10 %
5	DSS	natural abundance		100 uM
6	beta-mercaptoethanol	natural abundance		2 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50594_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: bmr50594_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	775		99.0 (chain: 1, length: 104)
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: 104, Sequence coverage: 99.0%
- Total number of assignments
  - ¹H chemical shifts: 376
  - ¹³C chemical shifts: 300
  - ¹⁵N chemical shifts: 99
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords nonribosomal peptide synthetases, docking domain