BMRB Entry 31268

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31268
MolProbity Validation Chart

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Title:
Solution NMR structure of the C-terminal DNA-binding domain of BqsR from Pseudomonas aeruginosa
Deposition date:
2025-09-25
Original release date:
2026-08-30
Authors:
Paredes, A.; Singh, H.; Smith, A.
Citation:

Citation: Paredes, A.; Singh, H.; Smith, A.. "Solution NMR structure of the C-terminal DNA-binding domain of BqsR from Pseudomonas aeruginosa "  .

Assembly members:

Assembly members:
entity_1, polymer, 101 residues, 11436.901 Da.

Natural source:

Natural source:   Common Name: Pseudomonas aeruginosa   Taxonomy ID: 287   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Pseudomonas aeruginosa

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MNQSQLEAAGLRLDEQRQCV CLNGADVDLTAAEFRLLRYF MLHPGQVLSKGHLAEHLYDG ETERDSNVIEVHVNHLRRKL GREVIETRRGQGYRYAGVAA G

Data sets:
Data typeCount
13C chemical shifts385
15N chemical shifts99
1H chemical shifts632

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 101 residues - 11436.901 Da.

1   METASNGLNSERGLNLEUGLUALAALAGLY
2   LEUARGLEUASPGLUGLNARGGLNCYSVAL
3   CYSLEUASNGLYALAASPVALASPLEUTHR
4   ALAALAGLUPHEARGLEULEUARGTYRPHE
5   METLEUHISPROGLYGLNVALLEUSERLYS
6   GLYHISLEUALAGLUHISLEUTYRASPGLY
7   GLUTHRGLUARGASPSERASNVALILEGLU
8   VALHISVALASNHISLEUARGARGLYSLEU
9   GLYARGGLUVALILEGLUTHRARGARGGLY
10   GLNGLYTYRARGTYRALAGLYVALALAALA
11   GLY

Samples:

sample_1: sodium phosphate 50 mM; DTT 5 mM; sodium chloride 5 mM; BqsR, [U-13C; U-15N], 0.5 mM

sample_2: sodium phosphate 50 mM; DTT 5 mM; sodium chloride 5 mM; BqsR, [U-15N], 0.5 mM

sample_3: sodium phosphate 50 mM; DTT 5 mM; sodium chloride 5 mM; BqsR, [U-15N], 0.5 mM

sample_4: sodium phosphate 50 mM; DTT 5 mM; sodium chloride 5 mM; BqsR, [U-13C], 0.6 mM

sample_conditions_1: ionic strength: 5 mM; pH: 5.5; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 5 mM; pH: 5.5 pD; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_3isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
2D HSQCsample_2isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHACOsample_3isotropicsample_conditions_1
3D NOESYsample_3isotropicsample_conditions_1
3D NOESYsample_4isotropicsample_conditions_2
3D HCCH-TOCSYsample_4isotropicsample_conditions_2
HMQCsample_2isotropicsample_conditions_2

Software:

TopSpin, Bruker Biospin - collection

NMRFx, Johnson, One Moon Scientific - peak picking, processing

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

CcpNmr Analysis, CcpNmr Analysis - chemical shift assignment

NMR spectrometers:

  • Bruker DMX 600 MHz
  • Bruker DMX 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks