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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Placement of molecules in (not out of) the cell
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Placement of molecules in (not out of) the cell

机译：放置(不)分子的细胞

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To uniquely describe a crystal structure, it is sufficient to specify the crystal unit cell and symmetry, and describe the unique structural motif which is repeated by the space-group symmetry throughout the whole crystal. It is somewhat arbitrary how such a unique motif can be defined and positioned with respect to the unit-cell origin. As a result of such freedom, some isomorphous structures are presented in the Protein Data Bank in different locations and appear as if they have different atomic coordinates, despite being completely equivalent structurally. This may easily confuse those users of the PDB who are less familiar with crystallographic symmetry transformations. It would therefore be beneficial for the community of PDB users to introduce standard rules for locating crystal structures of macromolecules in the unit cells of various space groups.
机译：来唯一地描述晶体结构,它是足够的指定单位细胞和水晶对称,并描述的独特结构主题重复的空间群对称在整个晶体。有些武断的这样一个独特的主题定义和定位的晶胞。提出了一些同晶型结构在不同的地点和蛋白质数据银行看起来好像他们有不同的原子坐标,尽管是完全等价的在结构上。PDB的不太熟悉晶体对称变换。因此对社会是有益的吗PDB用户引入标准的规则定位晶体结构的大分子各种空间的单位细胞组。

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