Abstract

A reliable method for the determination of bulk-solvent model parameters and an overall anisotropic scale factor is of increasing importance as structure determination becomes more automated. Current protocols require the manual inspection of refinement results in order to detect errors in the calculation of these parameters. Here, a robust method for determining bulk-solvent and anisotropic scaling parameters in macromolecular refinement is described. The implementation of a maximum-likelihood target function for determining the same parameters is also discussed. The formulas and corresponding derivatives of the likelihood function with respect to the solvent parameters and the components of anisotropic scale matrix are presented. These algorithms are implemented in the CCTBX bulk-solvent correction and scaling module.

Keywords

AnisotropyScalingSolventStatistical physicsFunction (biology)Scale (ratio)Materials scienceComputer scienceAlgorithmBiological systemApplied mathematicsPhysicsMathematicsChemistryOpticsGeometry

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Publication Info

Year
2005
Type
article
Volume
61
Issue
7
Pages
850-855
Citations
156
Access
Closed

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Pavel V. Afonine, Ralf W. Grosse‐Kunstleve, Paul D. Adams (2005). A robust bulk-solvent correction and anisotropic scaling procedure. Acta Crystallographica Section D Biological Crystallography , 61 (7) , 850-855. https://doi.org/10.1107/s0907444905007894

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DOI
10.1107/s0907444905007894