A new multi-lattice indexing method based on the principle of whole-pattern matching given cell dimensions and space-group symmetry is presented for macromolecular crystallography. The proposed method, termed the multi-crystal data processing suite (MCDPS), features a local correction for prior information accompanied by iterative refinement of experimental parameters, both of which are numerically and experimentally demonstrated to be critical for accurately identifying multiple crystal lattices. Further analysis of data reduction and structure determination with conventional single-crystal programs reveals that the processed multi-lattice data sets are comparable in quality to typical single-crystal ones in terms of crystallographic metrics. Importantly, it is confirmed that careful exclusion of overlapping reflections prior to scaling is necessary to guarantee an accurate data reduction result. The potential for multi-lattice indexing in solving the general macroscopic twinning problem is also explored.

中文翻译：

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蛋白质晶体学中结合先验信息校正和迭代细化的基于参考的多晶格索引方法

针对大分子晶体学，提出了一种新的多晶格索引方法，该方法基于给定单元尺寸和空间群对称性的全模式匹配原理。所提出的方法，称为多晶数据处理套件（MCDPS)，对先验信息进行局部校正，并伴随着实验参数的迭代细化，这两者都在数值和实验上证明对于准确识别多个晶格至关重要。使用传统单晶程序对数据简化和结构确定的进一步分析表明，处理后的多晶格数据集在晶体学指标方面与典型的单晶数据集质量相当。重要的是，确认在缩放之前仔细排除重叠反射对于保证准确的数据缩减结果是必要的。还探讨了多晶格索引在解决一般宏观孪生问题中的潜力。