Dear Jurgen, Thanks for your interest in DIALS - we are working hard at the moment on testing the software and finding bugs (and fixing them!) and I would say right now it's not quite ready for the general user, but we do plan to make an alpha release of the software before the end of the year. When we're ready, we'll send an email out to the CCP4 BB of course.
In the meantime some more information may be found at: http://dials.sourceforge.net/ Best wishes Graeme, and the DIALS development team On 1 October 2014 03:02, Jurgen Bosch <[email protected]> wrote: > Dear BB, or in particular Phaser developers :-) > > This must be part of British humor right (or was that the Canadian > influence Randy) ? > > eLLG indicates that placement of ensemble "ensemble_1" will be > straightforward > The data are sufficient to exceed the eLLG target > > The search space is finite 143 x 143 x 80 Å with 3 or 4 molecules per > asu, but Phaser has been burning CPU cycles quite a bit, we are approaching > 24h by now. Data extends to 1.7 Å - for MR we cut at 2.5 Å. > > I can hear Garib, yes, Molrep was done in few minutes but I’m not super > convinced about the solution either. Same with BALBES and MrBump (which > took a few more minutes, actually also days for MrBump) > > The space group appears to be P63 22 as judged by XDS, pointless, > xtriage, however the crystals are split (at least in some areas it’s > visible) but I thought XDS would take care of these “aliens” and eliminate > them mostly. My graduate student, Lauren, found a nifty program called > DIALS that we wish to explore further to rescue the “nice” data we have and > hopefully solve the structure. > > Lower symmetry space groups were tried down to P21 with increasing > number of molecules per asu and applying twin laws if necessary. The minor > problem with the twins is how do I really know that it is a higher symmetry > space group and not a 50% twin in a lower symmetry ? Rwork/Rfree in this > particular case do not seem to help at all for distinguishing between the > solutions. Maps looks sort of right but R-factors are not reflecting what > you see on the screen. > > We appreciate any suggestions and ideas what else we could do. > > Thanks, > > Jürgen > > ...................... > Jürgen Bosch > Johns Hopkins University > Bloomberg School of Public Health > Department of Biochemistry & Molecular Biology > Johns Hopkins Malaria Research Institute > 615 North Wolfe Street, W8708 > Baltimore, MD 21205 > Office: +1-410-614-4742 > Lab: +1-410-614-4894 > Fax: +1-410-955-2926 > http://lupo.jhsph.edu > >
