Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA.
Structure. 2009 Oct 14;17(10):1307-15. doi: 10.1016/j.str.2009.08.015.
The quality of many macromolecular crystal structures published recently has been enhanced through the use of new methods for treating the effects of molecular motion and disorder on diffraction patterns, among them a technique called translation, libration, screw-axis (TLS) parameterization. TLS parameterization rationalizes those effects in terms of domain-scale, rigid-body motions and, interestingly, the models for molecular motion that emerge when macromolecular diffraction data are analyzed this way often make sense biochemically. Here it is pointed out that all such models should be treated with caution until it is shown that they are consistent with the diffuse scatter produced by the crystals that provided the diffraction data from which they derive.
最近发表的许多高分子晶体结构的质量得到了提高，其方法是使用新的方法来处理分子运动和无序对衍射图谱的影响，其中一种技术称为平移、摆动、螺旋轴（TLS）参数化。TLS 参数化根据域尺度的刚体运动来合理化这些影响，有趣的是，当以这种方式分析大分子衍射数据时，出现的分子运动模型在生物化学上往往是有意义的。这里指出，在证明这些模型与提供衍射数据的晶体所产生的弥散散射一致之前，应该对所有这些模型都保持谨慎。
