Tips and Tricks in Crystallography

Dr. Lothar Esser (NCI): Having suggested a discussion on "Tips and Tricks in Crystallography," I will start with one example of what I mean by that. The usefulness of a discussion of "tips and tricks" is based on the following observation: As crystallographers, we are aware of a huge number of programs 'out  there' that do redundant tasks ( e.g. refinement: CNS vs. refmac ) and there are a few programs that perform unique jobs ( e.g. TLS refinement: refmac)  Since getting familiar with programs takes considerable amount of time, I for one use the same programs over and over again. This has the advantage that I pretty much exactly know what I do but occasionally leads to very cumbersome ways to achieve a particular result. The point is that there might be another program that does what I need nearly effortlessly - if I only knew about it. Many times I find out about the limitations of the programs I know so well, when I also have the least amount of time to search for a new one. Therefore, there is the potential of remaining stuck with what you know. The way out of this is, in my experience, by talking to other people. I believe the Newsletter could be one way to communicate briefly successes with certain programs. With Xinua's permission, I would like to encourage people to report here in the Newsletter, about programs that they find to be useful. Maybe I should clarify the scope of this a bit: In my mind one does not have to write about how useful for instance Denzo is for obtaining  integrated intensities but write about instances where Denzo was better than Mosflm (or vice versa) or write how to extract useful information from program output that was difficult to obtain. Nobody should be reluctant to make a contribution for fear that someone else knows of an even better way. In fact, this is almost exactly the point of this discussion! A discussion about the usefulness of this proposal, the format and the content is of course appreciated. 

This site is maintained by Dr. Xinhua Ji ( on the NCI-CCR-MCL server (