5I26

Azurin T30R1, crystal form I

Summary for 5I26

• Entry DOI: 10.2210/pdb5i26/pdb
• Descriptor: Azurin, COPPER (II) ION (3 entities in total)
• Functional Keywords: blue copper protein, spin label, metal binding protein
• Biological source: Pseudomonas aeruginosa
• Cellular location: Periplasm: P00282
• Total number of polymer chains: 4
• Total formula weight: 56846.65

Authors

Hagelueken, G. (deposition date: 2016-02-08, release date: 2016-04-13, Last modification date: 2024-01-10)

Primary citation

Abdullin, D.,Hagelueken, G.,Schiemann, O.
Determination of nitroxide spin label conformations via PELDOR and X-ray crystallography.
Phys Chem Chem Phys, 18:10428-10437, 2016

PubMed Abstract: Pulsed electron-electron double resonance (PELDOR or DEER) in combination with site-directed spin labelling has emerged as an important method for measuring nanometer distance constraints that are used to obtain coarse-grained structures of biomolecules or to follow their conformational changes. Translating measured spin-spin distances between spin labels into structural information requires taking the conformational flexibility of spin label side chains into account. Here, we present an analysis of orientation selective PELDOR data recorded on six singly MTSSL-labelled azurin mutants. The analysis yielded conformational MTSSL ensembles, which are considerably narrower than those predicted using in silico spin labeling methods but match well with spin label conformations found in the corresponding crystal structures. The possible reasons and consequences for predicting spin label conformers in the fold of biomolecules are discussed.

PubMed: 27029516
DOI: 10.1039/c6cp01307d

Experimental method

X-RAY DIFFRACTION (1.888 Å)