DEVELOPMENT OF MAIL-IN CRYSTALLOGRAPHY

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 目标：研发的重点是开发和实施程序，使用户提交的项目能够非常快地周转。由于该程序为MAIL-In客户提供了一种在晶体生长和数据收集之间快速迭代的媒介，我们努力使这一过程更加方便。辅助目标是利用当地PXRR科学工作人员的经验，他们从事这项工作，以推动光束线上的软件、方法和硬件的开发，使所有用户受益。 结果在这一年里，我们发表了一篇关于MAIL-In计划的重要论文。此外，自我们上次报道以来，霍华德·罗宾逊、阿列克谢·苏亚雷斯和安妮·H？罗积极参与了这一计划。在此期间，从2006年1月至2007年3月，共发表了45份PDB证词，出版了25份出版物，其中20份与我们的一名科学家共同撰写(见图5)。这一年的工作代表了90个小组开展的项目；这些小组中的大多数在这一年中发送了两次以上的项目。邮寄科学家安装了大约1600个晶体，相当于在此期间通过光束线收集的所有数据的20%，总共获得了26.2万张图像。其中大约250个晶体是由我们的一个自动挂载机器人安装和拆卸的。我们估计，在光束线收集和处理数据以及在光束线下(制作地图、发送数据)花费的累积时间大约是完整的全时当量，因为我们在每个项目上花费了大约20个小时，我们有大约90个正在进行的项目。邮寄计划是我们努力的一个重要部分。 计划创建Mail-in计划的努力基本上已经结束，它有自己的生命，如果我们允许它的话，它还会发展。现在，研发工作的重点首先是提高当地员工的效率，其次是鼓励客户以不同的方式思考和以不同的方式工作，这得益于我们的帮助。在第一种情况下，我们继续努力提高自动挂载器和实验软件的有用性。因为我们在很大程度上是做研发的人，所以沟通的回路真的很小。在第二个案例中，我们看到只发送几个水晶进行筛选或数据收集的客户频率很高；这些人认为我们是他们的来源。这很好。此外，在某些情况下，客户会发送50多个装在自动安装盘中的水晶进行筛选或数据收集。这是对他们和我们的时间和努力的极好利用。 意义这种操作模式已被证明是非常成功的，并在世界上几乎所有其他做大分子结晶学的SR设施中得到实施。正如合作作者的数量所突显的那样，结晶学社区已经对让当地员工作为合作者的概念产生了热情。这不仅提高了他们获得数据的速度，还提高了他们执行几个被搁置或处于非常早期阶段的项目的能力。这一计划使我们的员工能够积极、高效地了解不断发展的结晶学领域，特别是软件组件领域。这将我们的员工与px用户社区建立了牢固的知识联系。 霍华德·罗宾逊、阿列克谢·S·苏亚雷斯、迈克尔·贝克尔、罗伯特·斯威特和安妮·H？鲁。(2006)布鲁克海文国家实验室国家同步加速器光源的邮寄结晶学计划。Acta Cryst.D62,13361339。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Objectives  The R&D focus of this is to develop and implement procedures for very fast turn around on projects submitted by users. Because the Mail-in clients that this program provides a medium for rapid iteration between crystal growth and data collection, we work to make this process more convenient. The ancillary objective is to exploit the experiences of the local PXRR scientific staff who do this work to drive the development of software, methods, and hardware at the beamlines, benefitting all users. Results  During this year we published a major paper on our Mail-in program. Also, since our last report, Howard Robinson, Alexei Soares, and Annie H¿roux participated actively in this program. During that period, from Jan 2006 to March 2007, 45 PDB depositions have been made, which resulted in 25 publications, of which 20 had one of our scientists as a co-author (see Figure 5). Work during this year represents projects pursued by 90 groups; the majority of these groups sent projects more than twice in the year. The Mail-in scientists mounted around 1600 crystals, which corresponds to 20% of all the data collected at the beamlines during that period, for a grand total of 262,000 images. Approximately 250 of these crystals were mounted and dismounted by one of our automounter robots. We estimated the cumulative time spent at the beamlines collecting and processing the data, and off the beamlines (producing maps, sending the data), to be about a full FTE since we spend about 20 hours per project and we have about 90 active projects. The Mail-in program is a significant part of our effort. Plans  The burst of effort to create the Mail-in program is essentially over  it has a life of its own and would grow if we let it. Now the R&D effort focuses on firstly improving the efficiency of the local staff, and secondly on stimulating the clients to think differently and do their work in different ways, enhanced by the availability of our help. In the first case we work continually to improve the usefulness of the automounters and the experimental software. Since to a large extent we are the people doing the R&D, the communication loop is really small. In the second case, we see that the frequency of clients who send in just a few crystals for screening or data collection is high; these folks believe that we are their home source. This is good. Also there are occasions where clients will send in well over 50 crystals in automounter pucks for screening or data collection. This is remarkably good use of their, and our, time and effort. Significance  This mode of operation has proven to be highly successful and is being implemented at almost all the other SR facilities doing macromolecular crystallography in the world. The crystallography community has warmed to the concept of having local staff as collaborators, as the number of co-authorships highlights. This not only increases the rate at which they can obtain data but also boosts their ability to pursue several projects that were stalled or in a very early stage. This program enables our staff to be active, productive, and up to date with the constantly evolving field of crystallography, especially the software component. This links our staff to firm intellectual contacts with the PX user community. Howard Robinson, Alexei S. Soares, Michael Becker, Robert Sweet and Annie H¿roux. (2006) Mail-in crystallography program at Brookhaven National Laboratorys National Synchrotron Light Source. Acta Cryst. D62, 13361339.