Experimental and computational datasets for signal peptidase I from Candidatus Liberibacter asiaticus

This dataset supports the study of signal peptidase I from Candidatus Liberibacter asiaticus, a membrane-associated enzyme that is difficult-to-produce in a functional form. The objective of this work was to evaluate and compare multiple recovery and purification strategies to obtain soluble and active protein. The data were generated through a combination of experimental and computational approaches to evaluate multiple recovery strategies, including refolding from inclusion bodies, detergent-based extraction of the full-length protein, and purification using affinity tags and chromatographic techniques. The dataset includes fluorescence-based activity measurements (FRET assays), chromatographic profiles from purification steps, structural models generated in Schrodinger Maestro, binding energy calculations obtained from MMGBSA analysis, and assessments of protein purity. FRET assay data provide fluorescence intensity readings used to evaluate enzymatic activity under different conditions. Chromatographic data include absorbance profiles (A280 and A350) used to assess protein recovery and purification performance. Structural and computational datasets include protein models and ligand complexes used for docking and energetic analysis. The results show that high protein recovery does not necessarily correlate with enzymatic activity. In several cases, proteins recovered in the soluble fraction did not exhibit detectable activity, suggesting the presence of soluble aggregates or improperly folded species. Detergent-based extraction of the full-length protein was ineffective under the conditions tested, and while affinity tags improved recovery, they did not prevent aggregation or restore functionality. These data should be interpreted in the context of evaluating the relationship between protein recovery, aggregation, and functionality. The dataset can be used to compare different recovery strategies, assess purification performance, and support further analysis of aggregation-prone membrane proteins. All files are organized by method and provided in standard formats.本数据集支持对亚洲韧皮部杆菌（Candidatus Liberibacter asiaticus）I型信号肽酶（signal peptidase I）的相关研究，该酶为膜结合酶，难以制备出具有功能活性的重组产物。本研究旨在评估并对比多种蛋白回收与纯化策略，以获取可溶性且具有活性的目标蛋白。 本次数据集通过实验与计算相结合的方法生成，用于评估多种蛋白回收策略，包括从包涵体中复性、基于去垢剂的全长蛋白提取，以及利用亲和标签与色谱技术进行纯化。 数据集包含基于荧光的活性检测数据（FRET检测，FRET assays）、纯化步骤的色谱图谱、通过Schrodinger Maestro生成的结构模型、MMGBSA分析得到的结合能计算结果，以及蛋白纯度评估数据。其中，FRET检测数据包含荧光强度读数，用于评估不同条件下的酶活性；色谱数据包含吸光度图谱（A280与A350），用于评估蛋白回收率与纯化效果；结构与计算数据集包含用于分子对接与能量分析的蛋白模型及配体复合物。 研究结果表明，高蛋白回收率并不一定与酶活性存在关联。在多个案例中，可溶性组分中回收得到的蛋白未表现出可检测的活性，提示存在可溶性聚集体或折叠错误的蛋白物种。在所测试的条件下，基于去垢剂的全长蛋白提取策略效果不佳；尽管亲和标签可提升蛋白回收率，但无法阻止聚集或恢复蛋白的功能活性。 本数据集的解读需结合蛋白回收率、聚集情况与功能活性之间的关联进行。该数据集可用于对比不同蛋白回收策略、评估纯化效果，并为进一步研究易聚集膜蛋白提供支撑。所有文件均按实验方法分类整理，采用标准格式存储。