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Title

Elastic and inelastic diffraction changes upon variation of the relative humidity environment of PurE crystals

AuthorsOliete, R.; Pous, Joan ; Rodríguez-Puente, Sonia; Abad-Zapatero, Cele; Guasch, Alicia
KeywordsRelative humidity
PurE
Elastic and inelastic diffraction changes
Issue Date2013
PublisherInternational Union of Crystallography
CitationActa Crystallographica Section D: Biological Crystallography 69(2): 194-212 (2013)
AbstractThe different changes observed in the diffraction patterns of three different crystal forms (hexagonal, trigonal and monoclinic) of PurE (EC 4.1.1.21), an enzyme from the purine-biosynthesis pathway of Bacillus anthracis, upon a wide range of changes in the relative humidity environment of the crystals are documented. In addition, the changes in the unit-cell parameters, volume and bulk solvent in the three different crystal forms were systematically followed. In an attempt to explain the elastic (P6522) and inelastic (P3121) changes in the diffraction pattern, refined structures of the three different crystal forms determined at 100K are presented, with particular emphasis on the tertiary and quaternary structural differences, crystal packing, intermolecular and intra molecular interactions and solvent structure. The refined structures show that the precipitant salts, solvent structure (both ordered and bulk) and conformation of the C-termini all play a role in creating a unique cement at both the intramolecular and intermolecular contacts of the different crystal forms. It is suggested that it is the combination of polyethylene glycol and the structure of the ordered water molecules (first and second layers) as well as the structure of the bulk solvent that are the critical factors in the plasticity of the hexagonal crystal packing as opposed to the inelastic responses of the lower symmetry forms.
Publisher version (URL)http://dx.doi.org/10.1107/S090744491204454X
URIhttp://hdl.handle.net/10261/88186
DOI10.1107/S090744491204454X
Identifiersdoi: 10.1107/S090744491204454X
issn: 0907-4449
e-issn: 1399-0047
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