Dan Rolfe, Charles Ballard, Maria Turkenburg*, Eleanor Dodson*, Paul Emsley*
Daresbury Laboratory, Kekwick Lane, Warrington WA4
Work on the new experimental phasing system, HAPPy (Heavy Atom Phasing in Python), discussed in the previous newsletter, is progressing well. We are testing several packages for inclusion as phasing modules including MLPHARE and PHASER. HAPPy can now take a SAD dataset from the post data processing stage to a refined map with no interaction from the user after providing the initial problem description. The current priority is determining the optimal parameters for the major components and systematic testing and analysis of results to improve the quality of solutions obtained.
There has also been work on the history and data tracking for the next generation CCP4i database and the development of an experimental phasing datamodel for the database being developed by CCP4 in the BioXHIT framework.