摘要：SummaryIn macromolecular crystallization, success is often dependent on the pH of the experiment. However, little is known about the pH of reagents used, and it is generally assumed that the pH of the experiment will closely match that of any buffering chemical in the solution. We use a large dataset of experimentally measured solution pH values to show that this assumption can be very wrong and generate a model that can be used to successfully predict the overall solution pH of a crystallization experiment. Furthermore, we investigate the time dependence of the pH of some polyethylene glycol polymers widely used in protein crystallization under different storage conditions.Graphical AbstractDisplay OmittedHighlights•The overall pH of crystallization solutions can be modeled•The model was trained and tested on a set of more than 40,000 measured pH values•A pH value can be assigned to a non-buffered crystallization cocktail•A 12-month stability study of polyethylene glycol suggests ways to store PEGsChemistry; Structural Biology; Crystallography
