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BMRB: 18841

3ZBE

E. coli O157 ParE2-associated antitoxin 2 (PaaA2)

Authors

Sterckx, Y.G.J., van Nuland, N.A.J., Vranken, W.F., Loris, R.

Assembly

Antitoxin PaaA2

Entity

1. Antitoxin PaaA2 (polymer, Thiol state: not present), 71 monomers, 8458.341 Da Detail

MDYKDDDDKN RALSPMVSEF ETIEQENSYN EWLRAKVATS LADPRPAIPH DEVERRMAER FAKMRKERSK Q

Formula weight

8458.341 Da

Source organism

Escherichia coli

Exptl. method

Refine. method

STRUCTURE CALCULATION

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 94.2 %, Completeness (bb): 95.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.2 % (799 of 848)	92.5 % (419 of 453)	96.0 % (309 of 322)	97.3 % (71 of 73)
Backbone	95.5 % (399 of 418)	94.2 % (130 of 138)	95.8 % (204 of 213)	97.0 % (65 of 67)
Sidechain	94.0 % (471 of 501)	91.7 % (289 of 315)	97.8 % (176 of 180)	100.0 % (6 of 6)
Aromatic	100.0 % (52 of 52)	100.0 % (26 of 26)	100.0 % (25 of 25)	100.0 % (1 of 1)
Methyl	98.0 % (49 of 50)	96.0 % (24 of 25)	100.0 % (25 of 25)

1. Molecule 1

MDYKDDDDKN RALSPMVSEF ETIEQENSYN EWLRAKVATS LADPRPAIPH DEVERRMAER FAKMRKERSK Q

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

LACS Plot; CA

Referencing offset: -0.12 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.12 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.22 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 50 models in PDB: 3ZBE, Strand ID: A Detail

Release date

2014-01-12

Citation

Small-angle X-ray scattering- and nuclear magnetic resonance-derived conformational ensemble of the highly flexible antitoxin PaaA2
Sterckx, Y.G.J., Volkov, A.N., Vranken, W.F., Kragelj, J., Jensen, M., Buts, L., Garcia-Pino, A., Jove, T., Van Melderen, L., Blackledge, M., van Nuland, N.A.J., Loris, R.
Structure (2014), 22, 854-865, PubMed 24768114 , DOI 10.1016/j.str.2014.03.012 , Abstract

Related entities 1. Antitoxin PaaA2, : 1 : 2 : 1 entities Detail

Experiments performed 30 experiments Detail

1 2D 1H-15N HSQC/HMQC

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

2 3D HNCO

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

3 2D 1H-15N HSQC/HMQC

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

4 2D 1H-13C HSQC/HMQC

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

5 2D 1H-13C HSQC/HMQC

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

6 3D HNCACB

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

7 cbcaconh (H[N[co[{CA|ca[C]}]]])

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

8 cconh (H[N[co[{CA|ca[C]}]]])

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

9 hbhaconh (H[N[ca[HA]]])

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

10 hbcbcgcdhd (hbCBcgcdceHE)

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

11 hbcbcgcdcehe (hbCBcgcdceHE)

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

12 2D 1H-1H NOESY

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

13 3D 1H-15N NOESY

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

14 3D 1H-13C NOESY

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

15 3D HCCH-TOCSY

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
2	Phosphate	natural abundance		20.0 mM
3	NaCl	natural abundance		500.0 mM

16 13CNOESY

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

17 15NNOESY

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

18 15NHSQC

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

19 15NHSQC2

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

20 2DNOESY

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

21 HCCHTOCSY

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

22 PAAA2HNCO

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

23 ALIC13HSQC

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

24 AROC13HSQC

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

25 CBCACONH

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

26 CCONH

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

27 HBCBCGCDCEHE

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

28 HBCBCGCDHD

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

29 HBHACONH

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

30 HNCACB

Instrument

Varian VNS - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.600

#	Name	Isotope labeling	Type	Concentration
4	Molecule 1	[U-99% 13C; U-99% 15N]		0.5 mM
5	Phosphate	natural abundance		20.0 mM
6	NaCl	natural abundance		500.0 mM

nullKeywords Partially disordered protein, SAXS/NMR, Toxin-antitoxin