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首页> 外文期刊>Acta crystallographica. Section D, Structural biology >Real-space quantum-based refinement for cryo-EM: QR#3
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Real-space quantum-based refinement for cryo-EM: QR#3

机译：真实空间量子基础改进低温电子显微镜:问 R # 3

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摘要

Electron cryo-microscopy (cryo-EM) is rapidly becoming a major competitor to X-ray crystallography, especially for large structures that are difficult or impossible to crystallize. While recent spectacular technological improvements have led to significantly higher resolution three-dimensional reconstructions, the average quality of cryo-EM maps is still at the low-resolution end of the range compared with crystallography. A long-standing challenge for atomic model refinement has been the production of stereochemically meaningful models for this resolution regime. Here, it is demonstrated that including accurate model geometry restraints derived from ab initio quantum-chemical calculations (HF-D3/6-31G) can improve the refinement of an example structure (chain A of PDB entry 3j63). The robustness of the procedure is tested for additional structures with up to 7000 atoms (PDB entry 3a5x and chain C of PDB entry 5fn5) using the less expensive semi-empirical (GFN1-xTB) model. The necessary algorithms enabling real-space quantum refinement have been implemented in the latest version of qr. refine and are described here.
机译：快速电子cryo-microscopy(低温电子显微镜)成为一个x射线的主要竞争对手晶体学,特别是对于大型结构结晶困难或不可能的。虽然最近的技术导致更高的改进分辨率重建三维模型,平均质量仍处于低温电子显微镜的地图低分辨率的范围而结束晶体学。原子模型细化生产立体化学的有意义的模型解决机制。包括准确的模型几何限制来自从头开始量子化学计算(HF-D3/6-31G)可以改善精致的结构(链的一个例子PDB项3 j63)。额外的结构和测试吗7000个原子(PDB项3 a5x PDB和链C使用更便宜的条目5 fn5)半经验模型(GFN1-xTB)。使真实空间量子优化算法实现了在最新版本的吗qr。

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