title: Using isoelectric point to determine the pH for initial protein crystallization trials.
abstract: BACKGROUND
  The identification of suitable conditions for crystallization is a rate-limiting step in protein structure determination. The pH of an experiment is an important parameter and has the potential to be used in data-mining studies to help reduce the number of crystallization trials required. However, the pH is usually recorded as that of the buffer solution, which can be highly inaccurate.
  
  
  RESULTS
  Here, we show that a better estimate of the true pH can be predicted by considering not only the buffer pH but also any other chemicals in the crystallization solution. We use these more accurate pH values to investigate the disputed relationship between the pI of a protein and the pH at which it crystallizes.
  
  
  METHODS
  Data used to generate models are available as Supplementary Material.
  
  
  BACKGROUND
  julie.wilson@york.ac.uk
  
  
  BACKGROUND
  Supplementary data are available at Bioinformatics online.
authors.affiliation: Department of Chemistry, University of York, YO10 5DD, UK, Discovery Sciences, Structure & Biophysics, AstraZeneca Darwin Building, Cambridge, Science Park, Milton Road, Cambridge, CB4 0WG, UK, Department of Computer Science, University of York, YO10 5GH, UK and Department of Mathematics, University of York, YO10 5DD, UK.
authors.forename: Jobie
authors.initials: J
authors.lastname: Kirkwood
authors.affiliation: Department of Chemistry, University of York, YO10 5DD, UK, Discovery Sciences, Structure & Biophysics, AstraZeneca Darwin Building, Cambridge, Science Park, Milton Road, Cambridge, CB4 0WG, UK, Department of Computer Science, University of York, YO10 5GH, UK and Department of Mathematics, University of York, YO10 5DD, UK.
authors.forename: David
authors.initials: D
authors.lastname: Hargreaves
authors.affiliation: Department of Chemistry, University of York, YO10 5DD, UK, Discovery Sciences, Structure & Biophysics, AstraZeneca Darwin Building, Cambridge, Science Park, Milton Road, Cambridge, CB4 0WG, UK, Department of Computer Science, University of York, YO10 5GH, UK and Department of Mathematics, University of York, YO10 5DD, UK.
authors.forename: Simon
authors.initials: S
authors.lastname: O'Keefe
authors.affiliation: Department of Chemistry, University of York, YO10 5DD, UK, Discovery Sciences, Structure & Biophysics, AstraZeneca Darwin Building, Cambridge, Science Park, Milton Road, Cambridge, CB4 0WG, UK, Department of Computer Science, University of York, YO10 5GH, UK and Department of Mathematics, University of York, YO10 5DD, UK Department of Chemistry, University of York, YO10 5DD, UK, Discovery Sciences, Structure & Biophysics, AstraZeneca Darwin Building, Cambridge, Science Park, Milton Road, Cambridge, CB4 0WG, UK, Department of Computer Science, University of York, YO10 5GH, UK and Department of Mathematics, University of York, YO10 5DD, UK.
authors.forename: Julie
authors.initials: J
authors.lastname: Wilson
mesh_terms: D003460:Crystallization; D006863:Hydrogen-Ion Concentration; D007526:Isoelectric Point; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins