Commission on Crystallographic Computing

Macromolecular structure solution and refinement: SHARP and BUSTER

Clemens Vonrhein
Global Phasing Ltd, Cambridge, UK

The path from the final experiment (data collection) to the subsequent result (electron density, interpreted as an atomic model) often involves a large number of different steps and routines, which give rise to an even larger number of possible routes. Some of these are trivial and straightforward, others will require a detailed overview of all prior knowledge at a given point. Although one can break the structure solution and refinement process up into small, pseudo-independent chunks, which may be easier to digest, it is important to be aware of the relation and interdependence of the various steps. Ideally, this allows one to extract all information present in the properly measured experimental data, which itself is
the result of a long and often difficult path from expression to purification and crystallization.

In my talk I will show typical but also unexpected examples of interaction and feedback between parts of a structure solution process (through experimental phasing with SHARP/autoSHARP) and refinement (using the refinement package BUSTER). The methods for handling these relations will be discussed. The tutorials will concentrate on enabling  students to make use of the vast number of statistics and intermediate results to spot early warning signs and find reliable indicators of success. I will also be available to help students implement their own set of tools to deal with specific problems or aspects of their own structure solution and refinement problems.

These pages are maintained by the Commission Last updated: 15 Oct 2021