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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >A smooth and differentiable bulk-solvent model for macromolecular diffraction.
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A smooth and differentiable bulk-solvent model for macromolecular diffraction.

机译：光滑、可微的散装溶剂模型大分子衍射。

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摘要

Inclusion of low-resolution data in macromolecular crystallography requires a model for the bulk solvent. Previous methods have used a binary mask to accomplish this, which has proven to be very effective, but the mask is discontinuous at the solute-solvent boundary (i.e. the mask value jumps from zero to one) and is not differentiable with respect to atomic parameters. Here, two algorithms are introduced for computing bulk-solvent models using either a polynomial switch or a smoothly thresholded product of Gaussians, and both models are shown to be efficient and differentiable with respect to atomic coordinates. These alternative bulk-solvent models offer algorithmic improvements, while showing similar agreement of the model with the observed amplitudes relative to the binary model as monitored using R, R(free) and differences between experimental and model phases. As with the standard solvent models, the alternative models improve the agreement primarily with lower resolution (>6 A) data versus no bulk solvent. The models are easily implemented into crystallographic software packages and can be used as a general method for bulk-solvent correction in macromolecular crystallography.
机译：在大分子的低分辨率的数据晶体学需要批量的模型溶剂。为此,这已经被证明是非常有效,但面具是不连续的solute-solvent边界(即掩码值从0到1),没有可微对原子参数。介绍了用于计算的算法散装溶剂模型使用一个多项式开关或顺利阈值产品高斯模型,两个模型所示有效的和可微原子坐标。提供散装溶剂模型算法改进,同时显示类似的协议模型与观察到的振幅相对的二进制模式监控使用R, R(免费)和实验和模型之间的差异阶段。替代模型改进协议主要是与低分辨率(> 6)数据而没有大量溶剂。实现为晶体的软件包,可以用作通用方法散装溶剂调整大分子晶体学。

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