MAIL-IN CRYSTALLOGRAPHY

本子项目是利用由NIH/NCRR资助的中心赠款提供的资源的众多研究子项目之一。子项目和研究者（PI）可能已经从另一个NIH来源获得了主要资金，因此可以在其他CRISP条目中表示。列出的机构是中心的，不一定是研究者的机构。这个项目的研发重点，通常被称为联邦快递晶体学，是开发和实施程序，以非常快速地完成用户提交的项目。晶体学家经常发现晶体生长和数据收集之间的迭代是解决结构问题所必需的。此外，对于更困难的问题，通常需要在同步加速器源处收集用于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他们小组中的永久实验者，然后简单地将标本送到我们国家科学与安全研究所进行数据收集，并可能对数据进行认真的整理。辅助目标是为PXRR工作人员提供本地体验，这将推动波束线软件和硬件的开发，使所有用户受益。结果在过去的一年里，Howard Robinson， Alexei Soares和Annie H¿roux积极参与了这个项目。到目前为止，在2005年和2006年，已经进行了22次PDB沉积，并发表了14篇论文，其中13篇论文的合著者是我们的一位科学家。今年的工作包括48个小组的项目；这些团体中的大多数在一年中派出了两次以上的项目，总共164次访问。Mail-In工作人员安装了大约1200个晶体，这相当于2005年在光束线上收集的所有数据的18%（总共25.6万张图像）。我们估计，在波束线上收集和处理数据，以及在波束线下（制作地图、发送数据）所花费的累计时间大约是一个完整的FTE，因为我们在每个项目上花费了大约20个小时，我们有大约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，这个程序就无法运行和扩展，PXDB为在mail-in环境中保存记录提供了一个越来越有用的平台。为我们的员工和用户提供更好的簿记服务的需求一直是PXDB开发的主要动力。我们现在正在实施一些方法，让用户通过与他们的项目相关的公告板与当地工作人员进行更集中的交流。这种合作的方法被具有广泛晶体学背景的研究人员和一些没有晶体学家的研究人员所寻求。我们的工作人员所提供的晶体学知识的价值通常是通过论文的共同作者来承认的。该项目还吸引了新的用户类型：结构基因组学团体和制药公司。这些小组与其他有更亮的光束线的设施密切相关，他们需要快速获得x射线，用于大量的项目和晶体。将Mail-In计划与自动售货机相结合的前景（见下文）诱使他们与我们的员工寻求新的合作伙伴关系。不幸的是，没有方便的机制与营利性机构建立伙伴关系，因此我们无法处理这类用户。在过去的五年里，我们有四年鼓励和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，有几家公司很高兴地意识到，他们可以通过我们的Mail-In计划访问数据收集。这为那些无法接触到家庭源x射线的用户打开了一个新的视野。我们渴望通过这种方式扩大我们的用户群。为了方便交流，Soares博士在我们的网站上创建了西班牙语和葡萄牙语说明。迄今为止的限制因素是，由于美国边境的大量文书工作，南美人很难通过运输杜瓦瓶运送冷冻样品。我们正在努力寻找一个更好的程序。整个PX用户群体间接受益于Mail-In项目。我们的科学家花费大量的时间作为用户使用光束线，推动光束线的质量控制。如果需要在波束线上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。这种操作模式已被证明是非常成功的，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。晶体学界已经对让本地工作人员作为合作者的概念产生了兴趣（正如合作作者的数量所突出的那样）。这不仅提高了他们获取数据的速度，而且还提高了他们追求几个停滞或处于非常早期阶段的项目的能力。该程序使我们的工作人员积极，富有成效，并与不断发展的晶体学领域，特别是软件组件保持同步。这使我们的工作人员与PX用户社区建立了牢固的知识联系。

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.