DEVELOPMENT OF MAIL-IN CRYSTALLOGRAPHY

邮寄晶体学的发展

• 批准号: 7726283
• 负责人: ANNIE HEROUX
• 金额: $ 6.1万
• 依托单位: BROOKHAVEN SCIENCE ASSOC-BROOKHAVEN LAB
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-09-18 至 2009-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7726283
• 关键词: Authorship; Client; Communication; Communities; Computer Retrieval of Information on Scientific Projects Database; Computer software; Crystallography; Data; Data Collection; Deposition; Development; Frequencies; Funding; Grant; Growth; Home environment; Hour; Image; Institution; Laboratories; Life; Light; Link; Mails; Maps; Methods; Numbers; Operative Surgical Procedures; Paper; Procedures; Process; Publications; Publishing; Rate; Reporting; Research; Research Personnel; Resources; Robot; Scientist; Screening procedure; Source; Staging; Synchrotrons; Thinking; Time; United States National Institutes of Health; Work; beamline; computerized data processing; concept; experience; improved; programs; research and development; software development

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 Laboratory's National Synchrotron Light Source. Acta Cryst. D62, 13361339.

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 目标  研发的重点是开发和实施程序，以快速周转用户提交的项目。 因为Mail-in客户端认为该程序为晶体生长和数据收集之间的快速迭代提供了一个媒介，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，推动光束线的软件，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我们的邮件程序的重要论文。 此外，自我们上次报告以来，霍华德罗宾逊、阿列克谢·苏亚雷斯和安妮·赫鲁积极参与了这一计划。 在此期间，从2006年1月到2007年3月，进行了45次PDB取证，导致25篇出版物，其中20篇有我们的科学家作为合著者（见图5）。 这一年的工作涉及90个团体执行的项目;其中大多数团体在一年中提交了两次以上的项目。 Mail-in科学家安装了大约1600个晶体，相当于该期间在光束线上收集的所有数据的20%，总共获得了262，000张图像。 大约有250个这样的晶体被我们的自动安装机器人安装和安装。 我们估计在光束线收集和处理数据以及光束线外（生成地图，发送数据）花费的累积时间约为一个完整的FTE，因为我们每个项目花费约20个小时，并且我们有约90个活动项目。 邮寄程序是我们努力的重要组成部分。 计划  创建Mail-in程序的努力基本上已经结束  现在，研发工作的重点首先是提高当地员工的效率，其次是激励客户以不同的方式思考和工作，并通过我们的帮助得到加强。 在第一种情况下，我们不断努力，以提高自动装卸机和实验软件的有用性。 因为在很大程度上我们是做研发的人，所以沟通回路真的很小。 在第二种情况下，我们看到客户发送几个水晶进行筛选或数据收集的频率很高;这些人认为我们是他们的“家庭来源”。“这是好事。 也有客户将发送超过50个晶体在自动装载机冰球筛选或数据收集的场合。 这是非常好地利用他们和我们的时间和精力。 意义  这种操作模式已被证明是非常成功的，并正在实施几乎所有其他SR设施做大分子晶体学在世界上。结晶学社区已经对让当地工作人员作为合作者的概念产生了热情，因为合作作者的数量突出了这一点。 这不仅提高了他们获得数据的速度，而且还提高了他们继续进行几个停滞或处于早期阶段的项目的能力。 该计划使我们的员工能够积极，高效，并与不断发展的晶体学领域保持同步，特别是软件组件。 这使我们的员工与PX用户社区建立了牢固的知识联系。 放大图片作者：霍华德罗宾逊Alexei S. Soares，Michael Becker，Robert Sweet and Annie H roux.（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。晶体学报D 62，13361339.