Automation structure solution

TerwiUiger, T. C. (2002). Automated structure solution, density modification and model building. Acta Crystallogr. D 58,1937-1940. 

TerwiUiger, T. C. (2003). SOLVE and RESOLVE automated structure solution and density modification. Method Enzymol. 374,22-37. 

T.Terwilliger, Automated Structure Solution for MIR and MAD, available online at http // www.solve.lanl.gov, accessed October 9,2001. 

Once a structure of the desired protein has been solved, it is a very rapid process to produce subsequent high-quality structures and, in fact, some groups have even linked various scripts together, or modified software tools to provide much more automated software aids to repeated crystal structure solution, such as when solving multiple ligand complexes of the same protein [7]. 

Keegan, R. M. and Wynn, M. D. (2007) Automated search-model discovery and preparation for structure solution by molecular replacement. Actu Crystallogr. D 63, 447-457. 

Automation in crystallographic structure solution decision-making systems... 

An emerging goal in the field of macromolecular crystallography methods development is the overall automation of the time-consuming steps in structure solution. To a large extent, two software packages exemplified that concept at the turn of the previous... 

Chemists use a wide range of physical techniques for studying the structures and reactions of the molecules they are interested in. One of the skills they need is the ability to choose and exploit the most appropriate technique for studying the particular molecules of interest. X-ray crystallography is the ultimate arbiter of chemical structure and in many cases it is now the method of choice the use of automated data collection and direct methods of structure solution have reduced many problems to a routine level. However, crystallography has many limitations beyond the obvious need for crystals it cannot tell us anything about solutions, however pure they may be, or conformational equilibria, or complex mixtures or reaction kinetics. For this type of information, the chemist must turn to other physical techniques, such as some form of spectroscopy. 

An identification attempt using the Powder Diffraction File failed as no acceptable matches were found. Undoubtedly, such high quality of the powder diffraction data should be sufficient to solve the structure from first principles using either Patterson or direct methods. Yet, a structure solution is not fully automated and therefore, the ICSD database was searched in the following order ... 

Once the positions of some atoms have been determined, by whatever method, the phase of every reflection can be calculated. Of course, all this hard work is usually done by powerful software packages, some of them automated to the extent that space-group determination, structure solution by direct methods and atom assignment is all done in one go. The user is provided with a three-dimensional picture, which often is close to the final structure. 

Single-crystal X-ray diffraction is the most useful experimental technique available for the determination of the three-dimensional crystal arrangement. Improvements in automated data collection methods on computer-controlled diffractometers and the development of more-robust refinement software has led to structure solution becoming almost routine. Over the past 10 years the total number of structures stored in the Cambridge Crystallographic Database (often referred to as the Cambridge Structural... 

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