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Dear Lisa, [there is a SHARP discussion list at http://www.globalphasing.com/mailman/listinfo/sharp-discuss] On Thu, Nov 21, 2013 at 02:29:23PM +0800, LISA wrote: > Dear All, > > I am running autosharp with a single wavelength data soked with Ta6Br12. > This data collected at the wavelength of 1.254A. I told the autosharp the > f' -20 and f''10.5. The autosharp result said these values are not correct? Are these values from a fluorescence scan? or just theoretical values? > How can we get the f' and f'' of this cluster? By far the best: look at the processed fluorescence scan for your crystal. If you didn't do one (unlikely) or you don't have it any more (unlucky) you can use calculated values (e.g. with the CCP4 crossec program). Remember that for clusters there are two steps you have to be concerned about: (1) HA detection and (2) HA refinement. SHARP itself implements a 'spherical cluster' approach for the second tasks (ie. once you have some sites), which can be very powerful if your clusters are truly disordered. See http://www.globalphasing.com/sharp/manual/appendix3.html#generalSPHCLUSTER http://www.globalphasing.com/sharp/manual/chapter4.html#CLISTspecify Often you will need to use a more manual/traditional approach here: * finding the HA positions by running e.g. SHELXD by hand instead of as part of an automatic pipeline * running the HA parameter refinement and phasing program with the correct parametrisation for your cluster (see above), followed by manual inspection of LLG residual maps to find minor sites and decide if your cluster is ordered/disordered. * deciding on the correct hand/enantiomorph * doing density modification, averaging, model building etc. Cheers Clemens -- *************************************************************** * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * * Global Phasing Ltd. * Sheraton House, Castle Park * Cambridge CB3 0AX, UK *-------------------------------------------------------------- * BUSTER Development Group (http://www.globalphasing.com) ***************************************************************