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Solve a small-molecule structure: Difference between revisions
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The following is based on the experience of a protein crystallographer who one day obtained a small-molecule dataset and managed to solve and refine it without prior knowledge what the crystallized substance was, and without experience in small-molecule crystallography. It was a very rewarding experience (see the figure at the bottom) which is why it's written up here. | The following is based on the experience of a protein crystallographer who one day obtained a small-molecule dataset and managed to solve and refine it without prior knowledge what the crystallized substance was, and without experience in small-molecule crystallography. It was a very rewarding experience (see the figure at the bottom) which is why it's written up here. | ||
This is | This writeup is only meant for the protein crystallographer who occasionally has to use existing tools on a small-molecule dataset. To understand things more thoroughly, one has to read http://shelx.uni-ac.gwdg.de/SHELX/shelx.pdf . There are lots of tutorials available from George Sheldrick's website, but also from others, e.g. [http://www.chem.tamu.edu/xray/practicals/practical_shelx.pdf]. | ||
Maybe it should also be stated that this was a simple case, without e.g. twinning or disorder! Furthermore, the hand of the structure was not an issue. | |||
== Reduce the data with your favourite data processing software == | == Reduce the data with your favourite data processing software == | ||