Re: [ccp4bb] the f' and f'' of heavy cluster

2013-11-21 Thread Christian Roth
Hi, one could indeed get much better phases with the correct positions of the HA cluster. If there is sufficient anomalous signal one could use the cluster as search model for Molecular replacement using the anomalous data as described in Dahms et al. to get the exact position of the cluste

Re: [ccp4bb] the f' and f'' of heavy cluster

2013-11-21 Thread Dyda
Dear Lisa, You are not saying how far your data extends in resolution. In my experience, finding the cluster(s) can work better if you limit your data used in the search ~5A, as scattering goes down beyond this due to interference between atoms of the clusters. It does come back at higher scat

Re: [ccp4bb] the f' and f'' of heavy cluster

2013-11-21 Thread Jason Busby
If you set the atom type to "TX", phaser will use the built-in scattering factors for the tantalum bromide cluster. This will be represented as a point scatterer rather than the actual cluster - if you have very good data you may be able to actually position the tantalum atoms in the cluster an

Re: [ccp4bb] the f' and f'' of heavy cluster

2013-11-21 Thread Clemens Vonrhein
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

Re: [ccp4bb] the f' and f'' of heavy cluster

2013-11-21 Thread George M. Sheldrick
Dear Lisa, You could try using SHELXD (e.g. via hkl2map) to find the heavy atoms, it doesn't need f' and f". However you should take into account that many soaks have not absorbed the intended heavy atoms or clusters, and that if a tantalum bromide cluster has actually been incorporated it will pr

Re: [ccp4bb] the f' and f'' of heavy cluster

2013-11-21 Thread Tim Gruene
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Lisa, the wavelength indicates you collected the data at a synchrotron. Do you have a fluorescence scan of your crystal? That should tell you f' and f''. Other than that you can use Ethan Merritt's excellent server at http://skuld.bmsc.washingto

Re: [ccp4bb] the f' and f'' of heavy cluster

2013-11-21 Thread LISA
Dear Dr. Matthias Zebisch, how to do the specific cluster search in phaser sad pipline? Thank you. Lisa On Thu, Nov 21, 2013 at 3:37 PM, Matthias Zebisch < matthias.zebi...@bbz.uni-leipzig.de> wrote: > Dear Lisa, > > if you have proper anomalous data I rather recommend using the Phaser SAD > p

Re: [ccp4bb] the f' and f'' of heavy cluster

2013-11-20 Thread Matthias Zebisch
Dear Lisa, if you have proper anomalous data I rather recommend using the Phaser SAD pipeline and specify cluster search. Worked instantly for me. Good luck! - Dr. Matthias Zebisch Division of Structural Biology, Wellcome Trust Centre for Human Genetics

[ccp4bb] the f' and f'' of heavy cluster

2013-11-20 Thread LISA
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? How can we get the f' and f'' of this cluster? Thank you. Lisa