X-ray diffraction images from ligand soaking experiment with protein crystal of Mtb-AnPRT

Two macromolecular X-ray diffraction datasets were collected that correspond to co-crystal and soaking experiments with the same ligand and protein. X-ray diffraction images were collected at the Australian Synchrotron on the MX1 beamline on March 25th, 2015. Regardless of the manner the ligand was introduced, both datasets were found to process with the same space group (C2) and could be subquently solved using molecular replacement. The protein Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (Mtb-AnPRT) used in this study had previously been found to process in four different space groups (e.g. P21, C2, P21212, and P212121). The ligand utilised in these experiments was a Mtb-AnPRT inhibitor, 2-(2-carboxyphenylamino)-5-(3-phosphonopropoxy)benzoic acid (annotated as 8i). This inhibitor is similar to one of the enzyme's substrates -- i.e. bianthranilate-like. This substrate-like component was meant to act as an "anchor" with the compound also containing a 4-atom "line" and phosphonate "hook". This X-ray diffraction dataset (annotated 153_1) corresponds to a ligand-free protein crystal treated with a 4 hour soak in cryoprotectant that contained 1 mM 8i, and this dataset was used to produce the protein structure PDB ID 5BO2. Also available is the auto-processed results generated at the Australian Synchrotron for this dataset.本研究共收集两组大分子X射线衍射（X-ray diffraction）数据集，分别对应同一配体与蛋白质的共结晶实验以及浸泡实验。所有X射线衍射图像均于2015年3月25日在澳大利亚同步辐射装置（Australian Synchrotron）的MX1光束线站采集。无论配体引入方式如何，两组数据集经处理后均被发现对应相同空间群（space group，C2）的晶体，后续均可通过分子置换法（molecular replacement）完成结构解析。 本研究使用的结核分枝杆菌（Mycobacterium tuberculosis）邻氨基苯甲酸磷酸核糖转移酶（anthranilate phosphoribosyltransferase，Mtb-AnPRT），此前已被报道可在四种不同空间群（如P21、C2、P21212及P212121）中结晶。 本实验所用配体为Mtb-AnPRT抑制剂2-(2-羧基苯基氨基)-5-(3-膦酰丙氧基)苯甲酸（编号为8i）。该抑制剂与该酶的一种底物结构类似，即属于二邻氨基苯甲酸类底物。这一具有底物类似性的结构组分被用作“锚定基团”，该化合物同时还包含4原子“连接臂”与膦酸酯“钩子”基团。 本次编号为153_1的X射线衍射数据集，对应的是将无配体蛋白质晶体在含1 mM 8i的冷冻保护液（cryoprotectant）中浸泡4小时后得到的样品；该数据集被用于解析蛋白质结构PDB ID 5BO2。同时公开的还有澳大利亚同步辐射装置针对该数据集生成的自动处理结果。