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Abstract：
This article describes the approach used to solve the structure of human IBA57 in-house by 5-amino-2,4,6-triiodoisophthalic acid (I3C) high-energy-remote single-wavelength anomalous dispersion (SAD) phasing. Multiple orientations of the same triclinic crystal were exploited to acquire sufficient real data multiplicity for phasing. How the collection of an in-house native data set and its joint use with the I3C derivative through a SIRAS approach decreases the data multiplicity needed by almost 50% is described. Furthermore, it is illustrated that there is a clear data-multiplicity threshold value for success and failure in phasing, and how adding further data does not significantly affect substructure solution and model building. To our knowledge, this is the only structure present in the PDB that has been solved in-house by remote SAD phasing in space group P1 using only one crystal. All of the raw data used, derived from the different orientations, have been uploaded to Zenodo in order to enable software developers to improve methods for data processing and structure solution, and for educational purposes.
摘要：
本文介绍了通过5-氨基-2,4,6-三碘间苯二甲酸（I3C）高能远程单波长反常色散（SAD）定相来解决人IBA57内部结构的方法。利用同一三斜晶系晶体的多个取向来获得足够的实际数据多重性以进行定相。描述了内部本地数据集的收集及其通过SIRAS方法与I3C衍生物的联合使用如何将所需的数据多重性降低了近50％。此外，说明了分阶段成功和失败有一个明确的数据多重性阈值，以及如何添加进一步的数据不会显着影响子结构解决方案和模型构建。据我们所知,这是PDB中存在的唯一结构，该结构通过仅使用一个晶体在空间群P1中进行远程SAD定相而在内部解决。所有使用的原始数据，来自不同的方向，已被上传到Zenodo，以使软件开发人员能够改进数据处理和结构解决方案的方法，和教育目的。
