Automating crystallographic

Brunzelle, J. S., Shafaee, P, Yang, X., Weigand, S., Ren, Z. and Anderson, W. F. (2003). Automated crystallographic system for high-throughput protein structure determination. Acta Crystallogr. D 59,1138-1144. 

Adams, P.D., et al., PHENIX Building New Software for Automated Crystallographic Structure Determination, Acta Cryst., D58, 1948, 2002. 

Victor S. Lamzin and Anastassis Perrakis, Current state of automated crystallographic data analysis. Nature Structural Biology, Structural Genomics Supplement, 7 (2000), 978—981. 

Band structure calculations have been done for very complicated systems however, most of software is not yet automated enough or sufficiently fast that anyone performs band structures casually. Setting up the input for a band structure calculation can be more complex than for most molecular programs. The molecular geometry is usually input in fractional coordinates. The unit cell lattice vectors and crystallographic angles must also be provided. It may be nee-... 

A regularly formed crystal of reasonable size (typically >500 pm in each dimension) is required for X-ray diffraction. Samples of pure protein are screened against a matrix of buffers, additives, or precipitants for conditions under which they form crystals. This can require many thousands of trials and has benefited from increased automation over the past five years. Most large crystallographic laboratories now have robotics systems, and the most sophisticated also automate the visualization of the crystallization experiments, to monitor the appearance of crystalline material. Such developments [e.g., Ref. 1] are adding computer visualization and pattern recognition to the informatics requirements. 

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

Levitt, D. G. (2(X)1). A new software routine that automates the fitting of protein X-ray crystallographic electron-density maps. Acta Crystallogr. D 57, 1013-1019. 

The cubic space group Pm3m (no systematic absences) was chosen for X-ray diffraction studies for reasons previously cited (9). Preliminary crystallographic experiments and subsequent data collection were performed at 2A°C with an automated, four-circle Syntex PI diffractometer, equipped with a graphite monochromator and a pulse-height analyzer. Molybdenum radiation was used for all experiments (Ka, X 0.70930 a K 2 ... 

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