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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Exploiting structure similarity in refinement: Automated NCS and target-structure restraints in BUSTER
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Exploiting structure similarity in refinement: Automated NCS and target-structure restraints in BUSTER

机译：利用结构相似性细化:自动nc和目标结构限制巴斯特

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摘要

Maximum-likelihood X-ray macromolecular structure refinement in BUSTER has been extended with restraints facilitating the exploitation of structural similarity. The similarity can be between two or more chains within the structure being refined, thus favouring NCS, or to a distinct target structure that remains fixed during refinement. The local structural similarity restraints (LSSR) approach considers all distances less than 5.5 ? between pairs of atoms in the chain to be restrained. For each, the difference from the distance between the corresponding atoms in the related chain is found. LSSR applies a restraint penalty on each difference. A functional form that reaches a plateau for large differences is used to avoid the restraints distorting parts of the structure that are not similar. Because LSSR are local, there is no need to separate out domains. Some restraint pruning is still necessary, but this has been automated. LSSR have been available to academic users of BUSTER since 2009 with the easy-to-use -autoncs and - target target.pdb options. The use of LSSR is illustrated in the re-refinement of PDB entries 5rnt, where -target enables the correct ligand-binding structure to be found, and 1osg, where -autoncs contributes to the location of an additional copy of the cyclic peptide ligand.
机译：最大似然x射线大分子结构精致的克星已经扩展了限制促进开发结构相似性。之间的两个或两个以上的内链结构被提炼,从而有利于nc,或不同的目标结构,仍然是固定的在细化。认为相似性约束(LSSR)方法距离小于5.5吗?原子链的克制。之间的距离的差异相应的原子链有关发现。的区别。用于避免高原大差异限制扭曲的部分结构不相似的。不需要单独的域。克制修剪仍然是必要的,但这一点已经被自动化。学术用户的巴斯特自2009年以来易于使用的-autoncs target.pdb,目标选项。re-refinement PDB项5 rnt,—target使正确的配体结合结构被发现,和1用osg, -autoncs导致循环的一个额外的副本的位置多肽配体。

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