BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

BMRB Entry 15629

Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR15629

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Title: Conformation A configuration delta 7 and 8 and Conformation B Configuration lambda 4 of the Metal-Bound Pyoverdine PvdI, a siderophore of Pseudomonas aeruginosa   PubMed: 18298082

Deposition date: 2008-01-21 Original release date: 2008-06-27

Authors: Wasielewski, Emeric; Tzou, Der-Lii; Dillmann, Baudouin; Czaplicki, Jerzy; Abdallah, Mohamed; Atkinson, Andrew; Kieffer, Bruno

Citation: Wasielewski, Emeric; Tzou, Der-Lii; Dillmann, Baudouin; Czaplicki, Jerzy; Abdallah, Mohamed; Atkinson, Andrew; Kieffer, Bruno. "Multiple conformations of the metal-bound pyoverdine PvdI, a siderophore of Pseudomonas aeruginosa: a nuclear magnetic resonance study"  Biochemistry 47, 3397-3406 (2008).

Assembly members:
Pvd1, polymer, 9 residues, 1572.727 Da.
GA, non-polymer, Formula weight is not available

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

Experimental source:   Production method: purified from the natural source   Host organism: Pseudomonas aeruginosa ATCC 15692

Entity Sequences (FASTA):
Pvd1: XSRSXKXTT

Data typeCount
1H chemical shifts146
13C chemical shifts82
15N chemical shifts20
coupling constants11

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Pvd1, conformer A1
2Pvd1, conformer B1
3GALLIUM (III) ION, A2
4GALLIUM (III) ION, B2

Entities:

Entity 1, Pvd1, conformer A 9 residues - 1572.727 Da.

1   CHRSERARGSEROHOLYSOHOTHRTHR

Entity 2, GALLIUM (III) ION, A - Formula weight is not available

1   GA

Samples:

15N_labelled_sample: Pvd1, [U-15N], 7 mM

13C_15N_labelled_sample: Pvd1, [U-100% 13C; U-100% 15N], 7 mM

non_labelled_sample: Pvd1 7 mM

sample_conditions_1: pH: 5.6; pressure: 1 atm; temperature: 253 K

sample_conditions_2: pH: 5.6; pressure: 1 atm; temperature: 267 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC15N_labelled_sampleisotropicsample_conditions_1
2D 1H-13C HSQC13C_15N_labelled_sampleisotropicsample_conditions_1
Off-resonance ROESYnon_labelled_sampleisotropicsample_conditions_1
3D HNCA13C_15N_labelled_sampleisotropicsample_conditions_2
3D CBCA(CO)NH13C_15N_labelled_sampleisotropicsample_conditions_2
3D HNCACB13C_15N_labelled_sampleisotropicsample_conditions_2
3D HNCO13C_15N_labelled_sampleisotropicsample_conditions_2
3D HN(CO)CA13C_15N_labelled_sampleisotropicsample_conditions_1
3D HCCH-COSY13C_15N_labelled_sampleisotropicsample_conditions_1
3D HCCH-TOCSY13C_15N_labelled_sampleisotropicsample_conditions_1
3D HCCH-COSY13C_15N_labelled_sampleisotropicsample_conditions_2
3D HCCH-TOCSY13C_15N_labelled_sampleisotropicsample_conditions_2
2D 1H-1H NOESYnon_labelled_sampleisotropicsample_conditions_1
2D 1H-1H NOESYnon_labelled_sampleisotropicsample_conditions_2
2D 1H-15N CT-HMQC-J15N_labelled_sampleisotropicsample_conditions_1
2D 1H-15N CT-HMQC-J15N_labelled_sampleisotropicsample_conditions_2
2D 1H-1H TOCSYnon_labelled_sampleisotropicsample_conditions_1
2D 1H-1H TOCSYnon_labelled_sampleisotropicsample_conditions_2

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

XEASY, Bartels et al. - chemical shift assignment, peak picking

xwinnmr, Bruker Biospin - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

Molmol, Koradi, Billeter and Wuthrich - data analysis

FELIX v2.1, Accelrys Software Inc. - data analysis, processing

MATLAB, The MathWorks Inc. - data analysis

NMR spectrometers:

  • Bruker DRX 600 MHz

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