MAIL-IN CRYSTALLOGRAPHY

邮寄晶体学

• 批准号: 7358964
• 负责人: ANNIE HEROUX
• 金额: $ 13.13万
• 依托单位: BROOKHAVEN SCIENCE ASSOC-BROOKHAVEN LAB
• 依托单位国家: 美国
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-07-01 至 2007-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7358964
• 关键词: MAIL; CRYSTALLOGRAPHY

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 program, known popularly as FedEx Crystallography, is to develop and implement procedures for very fast turn around on projects submitted by users. Often crystallographers find that iteration between crystal growth and data collection is required to solve a structural problem. Also, not infrequently with the more difficult problems, the data to test the quality of crystals need to be collected at a synchrotron source. A method by which investigators might realize rapid turn around is to consider one of our scientists as being a permanent experimenter in their groups, and then simply to send the specimens to us at the NSLS for data collection, and possibly a serious work up of the data. An ancillary objective is to provide local experience for the PXRR staff, which will drive the development of software and hardware at the beam lines, benefiting all users. Results ¿ During the past year Howard Robinson, Alexei Soares, and Annie H¿roux participated actively in this program. So far for 2005 and 2006, 22 PDB depositions have been made, which resulted in 14 publications, of which 13 had one of our scientists as a co-author. Work during this year represents projects pursued by 48 groups; the majority of these groups sent projects more than twice in the year for a total of 164 ¿visits.¿ The Mail-In staff mounted around 1200 crystals, which corresponds to 18% of all the data collected at the beam lines for 2005 (a grand total of 256,000 images). We estimated the cumulative time spent at the beam lines collecting and processing the data, and off the beam lines (producing maps , sending the data), to be about a full FTE since we spend about 20 hours per project and we have about 100 active projects. This program could not function and expand without being linked tightly to development of our database, PXDB, which provides an increasingly helpful platform for record keeping in the mail-in environment. The need for better book keeping for our staff and the users has been a major driving force for development of the PXDB. We are now implementing ways for the users to have a more centralized point of communication with the local staff through a bulletin board linked to their project. This collaborative approach is sought by investigators with a wide range of crystallography background, and by some who don¿t have a crystallographer in their group. The value of the added crystallographic knowledge provided by our staff is often acknowledged by co-authorship on papers. The program also draws in new types of users: structural genomics groups and pharmaceutical companies. These groups are heavily involved at other facilities with brighter beam lines, and they need quick access to x-rays for a huge numbers of projects and crystals. The prospect of combining the Mail-In program with the automounter (see below) entices them to seek some new partnership with our staff. Unfortunately there is no convenient mechanism to establish a partnership with for-profit institutions, so we cannot deal with this category of users. For four of the past five years, we have encouraged and helped students from Latin America to attend our RapiData course. At this year¿s course several were pleased to realize that they could have access to data collection through our Mail-In program. This opens a new horizon to users with limited access to home-source x-rays. We are eager to expand our pool of users this way. To facilitate communication Dr. Soares has created Spanish and Portuguese instructions on our web site. The limiting factor so far is the difficulty for South Americans to send frozen samples in shipping dewars, owing to massive paperwork at the US border. We are working on finding a better procedure. The overall PX users¿ community benefits indirectly from the Mail-In program. Our scientists spend a great amount of time using the beam lines as users, driving the quality control across beam lines. They are immediately alerted if some maintenance or tuning is required at a beam line for a better performance. Significance ¿ This mode of operation has proven to be highly successful and is being implemented at almost all the other SR facilities doing PX 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 boost 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, specially the software component. This links our staff to firm intellectual contacts with the PX user community.

该子项目是利用 NIH/NCRR 资助的中心拨款提供的资源的众多研究子项目之一。子项目和研究者 (PI) 可能已从另一个 NIH 来源获得主要资金，因此可以在其他 CRISP 条目中得到体现。列出的机构是中心的机构，不一定是研究者的机构。目标 ¿ 该计划（通常称为 FedEx Crystallography）的研发重点是开发和实施程序，以便快速周转用户提交的项目。晶体学家经常发现，解决结构问题需要晶体生长和数据收集之间的迭代。此外，对于更困难的问题，通常需要在同步加速器源处收集测试晶体质量的数据。研究人员可能实现快速转变的一种方法是将我们的一位科学家视为其小组中的永久实验者，然后将样本发送给我们在 NSLS 进行数据收集，并可能对数据进行认真的处理。另一个目标是为 PXRR 工作人员提供本地经验，这将推动光束线软件和硬件的开发，使所有用户受益。 结果 - 在过去的一年中，霍华德·罗宾逊、阿列克谢·苏亚雷斯和安妮·赫鲁克斯积极参与了该计划。 2005 年和 2006 年迄今为止，已发表 22 篇 PDB 论文，发表了 14 篇论文，其中 13 篇论文有我们的一位科学家作为合著者。今年的工作代表了 48 个团体所开展的项目；这些团体中的大多数在一年内发送项目超过两次，总共 164 次“访问”。Mail-In 工作人员安装了大约 1200 个晶体，相当于 2005 年在光束线上收集的所有数据的 18%（总共 256,000 张图像）。我们估计在光束线收集和处理数据以及在光束线外（生成地图、发送数据）所花费的累积时间约为完整的 FTE，因为我们每个项目花费约 20 小时，并且有约 100 个活动项目。 如果不与我们的数据库 PXDB 的开发紧密联系起来，该程序就无法运行和扩展，PXDB 为邮寄环境中的记录保存提供了一个越来越有用的平台。我们的员工和用户对更好簿记的需求一直是 PXDB 发展的主要推动力。我们现在正在实施一些方法，让用户通过与其项目链接的公告板与当地员工进行更集中的沟通。 这种协作方法是具有广泛晶体学背景的研究人员以及一些团队中没有晶体学家的研究人员所寻求的。我们的员工提供的额外晶体学知识的价值通常会通过论文的共同作者得到认可。该计划还吸引了新型用户：结构基因组学团体和制药公司。这些小组积极参与其他具有更亮光束线的设施，他们需要快速获取大量项目和晶体的 X 射线。将邮寄计划与自动安装程序相结合（见下文）的前景吸引他们寻求与我们的员工建立新的合作伙伴关系。不幸的是，没有方便的机制与营利性机构建立合作伙伴关系，因此我们无法处理此类用户。 在过去五年中的四年里，我们鼓励并帮助来自拉丁美洲的学生参加我们的 RapiData 课程。在今年的课程中，一些人很高兴地意识到他们可以通过我们的邮寄计划访问数据收集。这为无法使用家庭源 X 射线的用户打开了新的视野。我们渴望通过这种方式扩大我们的用户群。为了促进沟通，苏亚雷斯博士在我们的网站上创建了西班牙语和葡萄牙语说明。到目前为止，限制因素是南美人很难用杜瓦瓶运送冷冻样本，因为美国边境需要大量文书工作。我们正在努力寻找更好的程序。 整个 PX 用户社区间接受益于 Mail-In 计划。我们的科学家花费大量时间作为用户使用光束线，推动光束线的质量控制。如果光束线需要进行一些维护或调整以获得更好的性能，他们会立即收到警报。 意义 ¿ 这种操作模式已被证明非常成功，并且正在世界上几乎所有其他进行 PX 晶体学的 SR 设施中实施。晶体学界已经开始接受让当地员工作为合作者的概念（正如共同作者的数量所凸显的那样）。这不仅提高了他们获取数据的速度，还提高了他们开展多个陷入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、高效并了解不断发展的晶体学领域，特别是软件组件。这将我们的员工与 PX 用户社区建立了牢固的知识联系。