Yes you can with the LABOUT command even in the GUI :-) Jürgen ...................... Jürgen Bosch Johns Hopkins Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Phone: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-3655 http://web.mac.com/bosch_lab/
On Nov 16, 2011, at 12:56, "Felix Frolow" <[email protected]<mailto:[email protected]>> wrote: Could DANO/SIGDANO be included to REFMAC output mtz automatically? I find it very useful on the various stages of refinement to observe anomalous map. Last time I was trying, I failed, probably due to GUI'sh addiction and abandonning line editor. Dr Felix Frolow Professor of Structural Biology and Biotechnology Department of Molecular Microbiology and Biotechnology Tel Aviv University 69978, Israel Acta Crystallographica F, co-editor e-mail: [email protected]<mailto:[email protected]> Tel: ++972-3640-8723 Fax: ++972-3640-9407 Cellular: 0547 459 608 On Nov 16, 2011, at 13:57 , Eleanor Dodson wrote: Yes - one solution is to use the MR phases to do a anom diff map to position the Se sites. You need to a) run CAD to combine the DANO/ SIGDANO columns from your data with the refmac output b) use the fft utility to do a DANO map with PHIC and FOM and run a peak search. Ideally you should find whacking peaks related to your previous Se sites (may be different origin, and symmetry equivalent. If that is so, then use phistats (Reflection utility ) to move the Se phases to the MR ones and you can do several things then. I often just check the MR solution against the exptl phases first - correct obvious errors, delete wrong residues etc) Then do some refinement using phases and you will get out combined phases from REFMAC.. Or use the SIRAS option #or .... Eleanor On 11/16/2011 06:23 AM, Frederic VELLIEUX wrote: Hi, This hasn't been mentioned by the people who have answered so far so here we go: your molecular replacement solution and your SeMet solution to the phase problem are not necessarily using the same origin. There is a ccp4 program (is it phistats ? and there may be other programs around) that can deal with this. Fred. Message du 15/11/11 22:56 De : "Feng Guo" A : [email protected]<mailto:[email protected]> Copie à : Objet : [ccp4bb] Can I combine selenoMet data and MR model to solve the phase problem? Hi, there, Maybe someone asked this question before, but I couldn't find it in the archive. We use the native data to do molecular replacement before, but only part of the model fit the density. After collect a new set of selenoMet data, we try to use it to solve the phase, it solve some of the phase problem other than the MR, but still not complete. Is there anyway that I can somehow combine the two phases together? Thank you. Best, Feng
