Data and scripts from: Using Schematic Models to Understand the Microscopic Basis for Inverted Solubility in gammaD-crystallin

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  • Inverted solubility--melting a crystal by cooling--is observed in a handful of proteins, such as carbomonoxy hemoglobin and gammaD-crystallin. In human gammaD-crystallin, the phenomenon is associated with the mutation of the 23rd residue, a proline, to a threonine, serine or valine. One proposed microscopic mechanism entails an increase in surface hydrophobicity upon mutagenesis. Recent crystal structures of a double mutant that includes the P23T mutation allow for a more careful investigation of this proposal. Here, we first measure the surface hydrophobicity of various mutant structures of gammaD-crystallin and discern no notable increase in hydrophobicity upon mutating the 23rd residue. We then investigate the solubility inversion regime with a schematic patchy particle model that includes one of three variants of temperature-dependent patch energies: two of the hydrophobic effect, and one of a more generic nature. We conclude that while solubility inversion due to the hydrophobic effect may be possible, microscopic evidence to support it in gammaD-crystallin is weak. More generally, we find that solubility inversion requires a fine balance between patch strengths and their temperature-dependent component, which may explain why inverted solubility is not commonly observed in proteins. We also find that the temperature-dependent interaction has only a negligible impact on liquid-liquid phase boundaries of gammaD-crystallin, in line with previous experimental observations ... [Read More]

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  • Altan, I., James, S., Khan, A., Quinn, M., Charbonneau, P., & McManus, J. (2019). Data and scripts from: Using Schematic Models to Understand the Microscopic Basis for Inverted Solubility in gammaD-crystallin. Duke Digital Repository. https://doi.org/10.7924/r4fq9v942
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  • 10.7924/r4fq9v942
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  • ark:/87924/r4fq9v942
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  • Irem Altan, Amir R. Khan, Susan James, Michelle K. Quinn, Jennifer J. McManus, and Patrick Charbonneau. (2019). {Using Schematic Models to Understand the Microscopic Basis for Inverted Solubility in γD-Crystallin. The Journal of Physical Chemistry B 2019 123 (47), 10061-10072 DOI: 10.1021/acs.jpcb.9b07774.  https://doi.org/10.1021/acs.jpcb.9b07774
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  • Data and scripts from: Using Schematic Models to Understand the Microscopic Basis for Inverted Solubility in gammaD-crystallin
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file details Fig.9a 2019-09-30 Public
file details Fig.9b 2019-09-30 Public
file details Fig.10 2019-09-30 Public

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