BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18841

Title: E. coli O157 ParE2-associated antitoxin 2 (PaaA2)   PubMed: 24768114

Authors: Sterckx, Yann; van Nuland, Nico; Vranken, Wim; Loris, Remy

Citation: Sterckx, Yann; Volkov, Alexander; Vranken, Wim; Kragelj, Jaka; Jensen, Malene Ringkjbing; Buts, Lieven; Garcia-Pino, Abel; Jove, Thomas; Van Melderen, Laurence; Blackledge, Martin; van Nuland, Nico; Loris, Remy. "Small-Angle X-Ray Scattering- and Nuclear Magnetic Resonance-Derived Conformational Ensemble of the Highly Flexible Antitoxin PaaA2."  Structure ., .-. (2014).

Assembly members:
Molecule_1, polymer, 71 residues, 8457.4051 Da.

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
Molecule_1: MDYKDDDDKNRALSPMVSEF ETIEQENSYNEWLRAKVATS LADPRPAIPHDEVERRMAER FAKMRKERSKQ

Data sets:
Data typeCount
13C chemical shifts311
15N chemical shifts70
1H chemical shifts484

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1Antitoxin PaaA21

Entities:

Entity 1, Antitoxin PaaA2 71 residues - 8457.4051 Da.

1   METASPTYRLYSASPASPASPASPLYSASN
2   ARGALALEUSERPROMETVALSERGLUPHE
3   GLUTHRILEGLUGLNGLUASNSERTYRASN
4   GLUTRPLEUARGALALYSVALALATHRSER
5   LEUALAASPPROARGPROALAILEPROHIS
6   ASPGLUVALGLUARGARGMETALAGLUARG
7   PHEALALYSMETARGLYSGLUARGSERLYS
8   GLN

Samples:

PaaA2: Molecule 1, [U-99% 13C; U-99% 15N], 0.5 mM; Phosphate 20.0 mM; NaCl 500.0 mM

sample_new_1: Molecule 1, [U-99% 13C; U-99% 15N], 0.5 mM; Phosphate 20.0 mM; NaCl 500.0 mM

PaaA2_1: ionic strength: 0.500 M; pH: 6.600; pressure: 1.000 atm; temperature: 298.000 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC/HMQCPaaA2isotropicPaaA2_1
3D HNCOPaaA2isotropicPaaA2_1
2D 1H-15N HSQC/HMQCPaaA2isotropicPaaA2_1
2D 1H-13C HSQC/HMQCPaaA2isotropicPaaA2_1
2D 1H-13C HSQC/HMQCPaaA2isotropicPaaA2_1
3D HNCACBPaaA2isotropicPaaA2_1
cbcaconh (H[N[co[{CA|ca[C]}]]])PaaA2isotropicPaaA2_1
cconh (H[N[co[{CA|ca[C]}]]])PaaA2isotropicPaaA2_1
hbhaconh (H[N[ca[HA]]])PaaA2isotropicPaaA2_1
hbcbcgcdhd (hbCBcgcdceHE)PaaA2isotropicPaaA2_1
hbcbcgcdcehe (hbCBcgcdceHE)PaaA2isotropicPaaA2_1
2D 1H-1H NOESYPaaA2isotropicPaaA2_1
3D 1H-15N NOESYPaaA2isotropicPaaA2_1
3D 1H-13C NOESYPaaA2isotropicPaaA2_1
3D HCCH-TOCSYPaaA2isotropicPaaA2_1
13CNOESYsample_new_1solutionPaaA2_1
15NNOESYsample_new_1solutionPaaA2_1
15NHSQCsample_new_1solutionPaaA2_1
15NHSQC2sample_new_1solutionPaaA2_1
2DNOESYsample_new_1solutionPaaA2_1
HCCHTOCSYsample_new_1solutionPaaA2_1
PAAA2HNCOsample_new_1solutionPaaA2_1
ALIC13HSQCsample_new_1solutionPaaA2_1
AROC13HSQCsample_new_1solutionPaaA2_1
CBCACONHsample_new_1solutionPaaA2_1
CCONHsample_new_1solutionPaaA2_1
HBCBCGCDCEHEsample_new_1solutionPaaA2_1
HBCBCGCDHDsample_new_1solutionPaaA2_1
HBHACONHsample_new_1solutionPaaA2_1
HNCACBsample_new_1solutionPaaA2_1

Software:

ARIA v2.3, Linge, O, . - Structure calculation

ATSAS v2.4.3, ATSAS - Ensemble selection

AutoDep v4.3, PDBe - collection

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - Structure calculation

ANALYSIS v2.1, CCPN - Data analysis

DANGLE v1.1, DANGLE - Dihedral angle constraints

NMRPipe v2.1, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - Data processing

TALOS v1.0, Cornilescu, Delaglio and Bax - data analysis

TALOS+ v1.0, Cornilescu, Delaglio and Bax - Dihedral angle constraints

NMR spectrometers:

  • Varian VNS 600 MHz
  • Varian VNS 600 MHz

Related Database Links:

PDB
DBJ BAI25904 BAI35348
EMBL CTR47374 CTS93085 CTT27087 CTT30972 CTT49998
GB AAK16987 AIL18032 ALH93779 EDZ74536 EFZ43696
REF WP_000315207 WP_001302048 WP_001463348 WP_032300357 WP_042020325