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Found 1 Document (0.733 seconds)

BMRB: 18228

2M3V

Backbone and side chain assignment of TpbA

Authors

Koveal, D., Peti, W., Page, R.

Assembly

TpbA monomer

Entity

1. TpbA monomer (polymer, Thiol state: all free), 193 monomers, 21341.01 Da Detail

GHMAETAAPR SPAWAQAVDP SINLYRMSPT LYRSALPNAQ SVALLQRLQV KTVVSFIKDD DRAWLGQAPV RVVSLPTHAD RVDDAEVLSV LRQLQAAERE GPVLMHCKHG NNRTGLFAAM YRIVVQGWDK QAALEEMQRG GFGDEDDMRD ASAYVRGADV DGLRLAMANG ECSPSRFALC HVREWMAQAL DRP

Formula weight

21341.01 Da

Source organism

Pseudomonas aeruginosa

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 79.3 %, Completeness (bb): 77.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.3 % (1716 of 2165)	86.4 % (970 of 1123)	68.1 % (571 of 839)	86.2 % (175 of 203)
Backbone	77.4 % (881 of 1138)	88.9 % (345 of 388)	66.1 % (375 of 567)	88.0 % (161 of 183)
Sidechain	83.4 % (1007 of 1208)	85.0 % (625 of 735)	81.2 % (368 of 453)	70.0 % (14 of 20)
Aromatic	44.3 % (62 of 140)	72.9 % (51 of 70)	10.6 % (7 of 66)	100.0 % (4 of 4)
Methyl	97.7 % (211 of 216)	96.3 % (104 of 108)	99.1 % (107 of 108)

1. TpbA

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
1	TpbA	[U-15N]	1.1 mM
2	TRIS	natural abundance	10 mM
3	sodium chloride	natural abundance	100 mM
4	TCEP	natural abundance	0.5 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
9	TpbA	natural abundance	1.0 mM
10	TRIS	natural abundance	10 mM
11	sodium chloride	natural abundance	100 mM
12	TCEP	natural abundance	0.5 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.01 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.01 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2M3V, Strand ID: A Detail

Release date

2012-03-07

Citation

Backbone and sidechain (1)H, (15)N and (13)C assignments of Tyrosine Phosphatase related to Biofilm formation A (TpbA) of Pseudomonas aeruginosa
Koveal, D., Jayasundera, T.B., Wood, T.K., Peti, W., Page, R.
Biomol. NMR Assign. (2013), 7, 57-59, PubMed 22392344 , DOI 10.1007/s12104-012-9376-z , Abstract

Related entities 1. TpbA monomer, : 1 : 2 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
1	TpbA	[U-15N]	1.1 mM
2	TRIS	natural abundance	10 mM
3	sodium chloride	natural abundance	100 mM
4	TCEP	natural abundance	0.5 mM

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

3 3D C(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

4 3D HNCA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

5 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

7 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 7.8

#	Name	Isotope labeling	Concentration
1	TpbA	[U-15N]	1.1 mM
2	TRIS	natural abundance	10 mM
3	sodium chloride	natural abundance	100 mM
4	TCEP	natural abundance	0.5 mM

8 2D 1H-1H TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
9	TpbA	natural abundance	1.0 mM
10	TRIS	natural abundance	10 mM
11	sodium chloride	natural abundance	100 mM
12	TCEP	natural abundance	0.5 mM

9 2D 1H-1H NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
9	TpbA	natural abundance	1.0 mM
10	TRIS	natural abundance	10 mM
11	sodium chloride	natural abundance	100 mM
12	TCEP	natural abundance	0.5 mM

10 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

11 3D HCCH-COSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

12 3D (H)CCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

13 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

14 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 7.8

#	Name	Isotope labeling	Concentration
1	TpbA	[U-15N]	1.1 mM
2	TRIS	natural abundance	10 mM
3	sodium chloride	natural abundance	100 mM
4	TCEP	natural abundance	0.5 mM

15 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.8

#	Name	Isotope labeling	Concentration
5	TpbA	[U-13C, U-15N]	1.0 mM
6	TRIS	natural abundance	10 mM
7	sodium chloride	natural abundance	100 mM
8	TCEP	natural abundance	0.5 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18228_2m3v.nef
Input source #2: Coordindates	2m3v.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

---30--------40--------50--------60--------70--------80--------90-------100-------110-------120-----
GHMAETAAPRSPAWAQAVDPSINLYRMSPTLYRSALPNAQSVALLQRLQVKTVVSFIKDDDRAWLGQAPVRVVSLPTHADRVDDAEVLSVLRQLQAAERE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GHMAETAAPRSPAWAQAVDPSINLYRMSPTLYRSALPNAQSVALLQRLQVKTVVSFIKDDDRAWLGQAPVRVVSLPTHADRVDDAEVLSVLRQLQAAERE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--130-------140-------150-------160-------170-------180-------190-------200-------210--------
GPVLMHCKHGNNRTGLFAAMYRIVVQGWDKQAALEEMQRGGFGDEDDMRDASAYVRGADVDGLRLAMANGECSPSRFALCHVREWMAQALDRP
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GPVLMHCKHGNNRTGLFAAMYRIVVQGWDKQAALEEMQRGGFGDEDDMRDASAYVRGADVDGLRLAMANGECSPSRFALCHVREWMAQALDRP
-------110-------120-------130-------140-------150-------160-------170-------180-------190---

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	193	0	0	100.0

Content subtype: combined_18228_2m3v.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1699		95.9 (chain: A, length: 193)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3850 (1)	noe	94.3 (chain: A, length: 193)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	270 (270)	.	87.0 (chain: A, length: 193)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 193, Sequence coverage: 95.9%
- Total number of assignments
  - ¹H chemical shifts: 985
  - ¹³C chemical shifts: 542
  - ¹⁵N chemical shifts: 172
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1123	985	87.7
¹³C chemical shifts	839	542	64.6
¹⁵N chemical shifts	221	172	77.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	388	351	90.5
¹³C chemical shifts	386	182	47.2
¹⁵N chemical shifts	183	159	86.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	735	634	86.3
¹³C chemical shifts	453	360	79.5
¹⁵N chemical shifts	38	13	34.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	116	110	94.8
¹³C chemical shifts	116	110	94.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	49	70.0
¹³C chemical shifts	66	0	0.0
¹⁵N chemical shifts	4	4	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 193, Sequence coverage: 94.3%
- Total number of restraints: 3800
- Weight of restraints: 1.0 (3800)
- Potential type of restraints: square-well-parabolic (3800)
- Range of distance target values: 2.04, 3.83 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 193, Sequence coverage: 87.0%
- Total number of restraints: 270
- Total number of restraints per polymer type: 270
- Weight of restraints: 1.0 (270)
- Potential type of restraints: square-well-parabolic (270)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Biofilm, Phosphatase, Pseudomonas aeruginosa, TpbA

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Found 1 Document (0.733 seconds)

BMRB: 18228

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. TpbA monomer, : 1 : 2 entities Detail

Experiments performed 15 experiments Detail

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NMR combined restraints 4 contents Detail