Proteins protein crystallography

D. E. McRee, Practical Protein Crystallography, Academic Press, Inc., New York, 1993. 

Recent technological advances have greatly influenced protein crystallography... 

In the early days of protein crystallography the determination of a protein structure was laborious and time consuming. The diffracted beams were obtained from weak x-ray sources and recorded on films that had to be manually scanned and measured. The available computers were far from adequate for the problem, with a computing power roughly equal to present-day pocket calculators. Computer graphics were not available, and models of the protein had to be built manually from pieces of steel rod. To determine the... 

Eisenberg, D., Hill, C.P. Protein crystallography more surprises ahead. Trends Biochem. Sci. 14 260-264, 1989. 

Lolis, E., and Petsko, G., 1990. Transition-state analogues in protein crystallography Probes of the structural source of enzyme catalysis. Annual Review of Biochemistry 59 597—630. 

The 1980s saw many important developments in the scientific disciplines that underpin the use of protein crystallography in the pharmaceutical and biotechnology industries. Molecular biology and protein chemistry methods... 

The Collaborative Computational Project Number 4 in Protein Crystallography was set up in 1979 to support collaboration between researchers working on such software in the UK and to assemble a comprehensive collection of software to satisfy the computational requirements of the relevant UK groups. The results of this effort gave rise to the CCP4 program suite [45], which is now distributed to academic and commercial users worldwide (see http //www.ccp4.ac.uk). 

There has been considerable and continuing investment in e-science and Grid-based computing around the world. Of particular interest for protein crystallography is the e-HTPX project funded by the UK research councils (http //www.e-htpx.ac.uk). The aim of e-HTPX is to unify the procedures of protein structure determination into a single all-encompassing interface from which users can initiate, plan, direct, and document their experiment either locally or remotely from a desktop computer. 

Collaborative computational project, number 4. The CCP4 Suite programs for protein crystallography. Acta Cryst 1994 D50 760-3. 

Babine RE, Abdel-Meguid SS. Protein crystallography in drug discovery (Vol. 20 of Mannhold R, Kubinyi H, Folkers G, editors. Methods and Principles in Medicinal Chemistry). Weinheim Wiley-VCH, 2004. 

The ligands must not include rotatable bonds that cannot be detected by protein crystallography, e.g. hydroxyl torsions. 

Methods that utilize structural data of the target, generally identified by protein crystallography, to look for molecules that complement the binding site through favorable protein-ligand interactions (protein structure-based VS or SBVS). 

Protein Crystallography in Structure-Based Drug Design... 

For most noncrystallographers, protein crystallography tends be a black box full of jargon. Here, we give a brief overview of the technology in an attempt to demystify some of the terms used. 

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