CNIC: US-UK-Czech Republic Research Planning for Collaboration on Aperiodic Protein Crystallography

与联合王国和捷克共和国的专家科学家进行的研究规划访问将启动合作研究，目的是增进生命大分子原子可视化方面的知识。 蛋白质晶体学使用X射线和结晶蛋白质来提供生物学上重要的大分子的详细图片。该项目开发工作的重点是目前无法成像的晶体类型，因为所需的软件不存在。 该团队的最终目标是开发解决这些重要结构的方法，为此，国际合作至关重要。这种催化合作有望通过提供新的工具来解决目前无法破译的结构，从而从根本上影响结构生物学领域。 该研究与教育相结合，为研究生和本科生提供国外早期职业研究经验。技术摘要：此次访问的目的是启动和计划软件的开发，用于精确调制非周期蛋白质晶体结构。美国PI和两名美国学生研究人员将访问英国剑桥大学的Garib Murshudov博士，他是周期蛋白质晶体结构优化的主要权威，也是REFMAC软件包的作者。然后，他们将访问捷克共和国科学院物理研究所的Václav Petrícek博士，Michal Dusek博士和Lukás Palatinus博士，他们编写了JANA，这是一个用于在（3+1）D超空间中优化小分子结构的非周期晶体学软件包。为了解决（3+1）D调制蛋白质晶体的结构，需要包含REFMAC和JANA组件的软件。研究规划访问应建立实现这一目标所需的平衡和专家国际合作。 在研究计划阶段之后，主要研究者打算通过NSF分子和细胞生物科学项目申请后续研究支持。

The research planning visit with expert scientists in the United Kingdom and the Czech Republic will initiate cooperative research intended to advance knowledge in the atomic visualization of the macromolecules of life. Protein crystallography uses X-rays and crystallized proteins to provide detailed pictures of biologically-important large molecules. This project development effort is focused on a type of crystal that currently cannot be imaged as the needed software does not exist. The team's ultimate goal is to develop methods to solve these important structures and, for this, the international collaboration is essential. This catalytic collaboration is expected to impact the field of structural biology in a fundamental way by providing new tools to solve structures that currently can not be deciphered. The research is integrated with education to provide graduate and undergraduate students with early career research experiences abroad. Technical Abstract:This purpose of this visit is to initiate and plan the development of software for the refinement of incommensurately-modulated aperiodic protein crystal structures. The U.S. PI and two U.S. student researchers will visit Dr. Garib Murshudov at Cambridge University, in the UK, who is a leading authority in periodic protein crystal structure refinement, and author of the REFMAC software package. Then, they will visit Dr. Václav Petrícek, Dr. Michal Dusek and Dr. Lukás Palatinus at the Institute of Physics of the Academy of Sciences of the Czech Republic, who have written JANA, an aperiodic crystallography software package that is used to refine small molecule structures in (3+1)D superspace. To solve the structures from (3+1)D modulated protein crystals, software is needed that includes components from REFMAC and JANA. The research planning visit should establish the balanced and expert international collaboration needed to achieve this goal. After the research plannning stage, the principal investigator intends to apply for follow-on research support through NSF programs in Molecular and Cellular Biosciences.