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Influence of Divalent Cations in the Protein Crystallization Process Assisted by Lanthanide-Based Additives
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2021-10-01 , DOI: 10.1021/acs.inorgchem.1c01635
Amandine Roux 1, 2 , Romain Talon 3 , Zaynab Alsalman 3 , Sylvain Engilberge 3 , Anthony D'Aléo 1 , Sebastiano Di Pietro 1 , Adeline Robin 3 , Alessio Bartocci 1 , Guillaume Pilet 4 , Elise Dumont 1, 5 , Tristan Wagner 6, 7 , Seigo Shima 6 , François Riobé 1 , Eric Girard 3 , Olivier Maury 1
Affiliation  

The use of lanthanide complexes as powerful auxiliaries for biocrystallography prompted us to systematically analyze the influence of the commercial crystallization kit composition on the efficiency of two lanthanide additives: [Eu(DPA)3]3– and Tb-Xo4. This study reveals that the tris(dipicolinate) complex presents a lower chemical stability and a strong tendency toward false positives, which are detrimental for its use in a high-throughput robotized crystallization platform. In particular, the crystal structures of (Mg(H2O)6)3[Eu(DPA)3]2·7H2O (1), {(Ca(H2O)4)3[Eu(DPA)3]2}n·10nH2O (2), and {Cu(DPA)(H2O)2}n (3), resulting from spontaneous crystallization in the presence of a divalent alkaline-earth cation and transmetalation, are reported. On the other hand, Tb-Xo4 is perfectly soluble in the crystallization media, stable in the presence of alkaline-earth dications, and slowly decomposes (within days) by transmetalation with transition metals. The original structure of [Tb4L4(H2O)4]Cl4·15H2O (4) is also described, where L represents a bis(pinacolato)triazacyclononane ligand. This paper also highlights a potential synergy of interactions between Tb-Xo4 and components of the crystallization mixtures, leading to the formation of complex adducts like {AdkA/Tb-Xo4/Mg2+/glycerol} in the protein binding sites. The observation of such multicomponent adducts illustrated the complexity and versatility of the supramolecular chemistry occurring at the surface of the proteins.

中文翻译:

二价阳离子对镧系添加剂辅助的蛋白质结晶过程的影响

使用镧系元素配合物作为生物晶体学的强大助剂促使我们系统地分析商业结晶试剂盒组成对两种镧系元素添加剂效率的影响:[Eu(DPA) 3 ] 3-和 Tb-Xo4。该研究表明,tris(dipicolinate) 配合物具有较低的化学稳定性和强烈的假阳性倾向,这不利于其在高通量机器人结晶平台中的应用。特别是(Mg(H 2 O) 6 ) 3 [Eu(DPA) 3 ] 2 ·7H 2 O ( 1 ), {(Ca(H 2 O) 4) 3 [Eu(DPA) 3 ] 2 } n ·10 n H 2 O ( 2 ) 和 {Cu(DPA)(H 2 O) 2 } n ( 3 ),在二价存在下自发结晶产生报道了碱土阳离子和金属转移。另一方面,Tb-Xo4 完全溶于结晶介质,在碱土金属阳离子存在下稳定,并通过与过渡金属的金属转移作用缓慢分解(几天内)。[Tb 4 L 4 (H 2 O) 4 ]Cl 4的原始结构·还描述了15H 2 O ( 4 ),其中L代表双(频哪醇)三氮杂环壬烷配体。本文还强调了 Tb-Xo4 与结晶混合物组分之间相互作用的潜在协同作用,导致在蛋白质结合位点形成复杂的加合物,如 {AdkA/Tb-Xo4/Mg 2+ /甘油}。对这种多组分加合物的观察说明了发生在蛋白质表面的超分子化学的复杂性和多功能性。
更新日期:2021-10-18
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