W0111

CCP13 - The Collaborative Computational Project for Fibre Diffraction. R.C. Denny^1,2, G.R.Mant², J.M. Squire¹, ¹Biophysics Section, Blackett Laboratory, Imperial College, London SW7 2BZ, U.K., ²CLRC Daresbury Laboratory, Warrington, Cheshire WA4 4AD, U.K.

CCP13 is a collaborative project with the aim of collecting, designing and distributing fibre diffraction software. It started on 1^st January 1992 and is supported by the U.K. Biotechnology and Biological Sciences Research Council (BBSRC) and the Engineering and Physical Sciences Research Council (EPSRC).

The current program suite allows the user to follow a fibre diffraction data processing exercise through the following stages: visualization of the data and acquisition of pattern parameters remapping of the data into reciprocal space background subtraction and profile fitting of continuous layer line intensity or Bragg diffraction spots molecular modelling and refinement of the structure.

Most of the suite has been developed in house with the exception of the molecular modelling software which is based on a set of modifications to the program X-PLOR (Brünger et al, 1987), extending the work of Wang & Stubbs, 1993, to address the problem of handling polycrystalline fibre diffraction data.

The CCP13 suite has been installed on a variety of platforms running UNIX based operating systems. Programs, documentation and further information regarding CCP13 is available from http://www.dl.ac.uk/SRS/CCP13.

References

Brünger, A.T., Kuriyan, J. & Karplus, M. (1987). Science, 235, 458-460. Wang, H. & Stubbs, G., Acta Cryst. (1993). A49, 504-513.