Hi Dirk, This example compares integration software in combination with the scaling program, which is what usually happens. Obviously, the scaling program does more than just scaling, it also handles rejections. It is possibly this procedure that makes most of the difference. For example, the default settings for rejections in scala are quite lenient (i.e. very few observations are rejected). We have some indication that changing these defaults makes some difference to the success or otherwise of phasing, but we have not looked at this in enough detail to say there is 'evidence'. Maybe one day.......
Cheers, Johan Dr. Johan P. Turkenburg X-ray facilities manager York Structural Biology Laboratory University of York Phone (+) 44 1904 328251 York YO10 5DD UK Fax (+) 44 1904 328266 On 28 January 2011 13:49, Dirk Kostrewa <kostr...@genzentrum.lmu.de> wrote: > Hi Bert, > > here is one anecdotal evidence: a couple of years ago, I had one real > in-house 3 A data set from a crystal after a quick iodide soak and processed > the images with denzo/scalepack, mosflm/scala and xds/xscale. I got lower > Rsym, higher I/sig(I) and better anomalous signal with xds. More > importantly, I could solve the iodide substructure easily with SHELXC/D at > different high resolution limits up to 3.5 A with the xds data set. For the > other data sets, I had to cut the higher resolution limit down to 4-5 A, and > there were fewer solutions for the substructure. > > Best regards, > > Dirk. > > Am 28.01.11 14:37, schrieb Van Den Berg, Bert: > > I have heard this before. I’m wondering though, does anybody know of a > systematic study where different data processing programs are compared with > real-life, non-lysozyme data? > > Bert > > > On 1/28/11 7:58 AM, "Bosch, Juergen" <jubo...@jhsph.edu> wrote: > > I was a bit reductive with my statement (iPhone....) > The equation below is suppose to read: > If you have bad data, then you need to process with XDS in order to get the > maximum out of your data. > > Thanks Tim, > > 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/ <http://web.me.com/bosch_lab/> > > On Jan 28, 2011, at 7:44 AM, Tim Gruene wrote: > > Dear Jürgen, > > is this an assignment operator or an equal sign? For if it's the latter it > could > read that the result of processing data with XDS are bad data, which is > rather > rude and probably not what you meant. > > Tim > > On Fri, Jan 28, 2011 at 06:55:43AM -0500, Jürgen Bosch wrote: > > Bad data = processing with XDS > > 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 Jan 28, 2011, at 6:46, José Trincão <trin...@dq.fct.unl.pt> wrote: > > Hello all, > I have been trying to squeeze the most out of a bad data set (P1, > anisotropic, crystals not reproducible). I had very incomplete data due to > high mosaicity and lots of overlaps. The completeness was about 80% overall > to ~3A. Yesterday I noticed that I could process the data much better fixing > the mosaicity to 0.5 in imosflm. I got about 95% complete up to 2.5A but > with a multiplicity of 1.7. I tried to integrate the same data fixing the > mosaicity at different values ranging from 0.2 to 0.6 and saw the trend in > completeness, Rmerge and multiplicity. > Now, is there any reason why I should not just merge all these together and > feed them to scala in order to increase multiplicity? > Am I missing something? > > Thanks for any comments! > > Jose > > > José Trincão, PhD CQFB@FCT-UNL > 2829-516 Caparica, Portugal > > "It's very hard to make predictions... especially about the future" - Niels > Bohr > > -- > > ******************************************************* > Dirk Kostrewa > Gene Center Munich, A5.07 > Department of Biochemistry > Ludwig-Maximilians-Universität München > Feodor-Lynen-Str. 25 > D-81377 Munich > Germany > Phone: +49-89-2180-76845 > Fax: +49-89-2180-76999 > E-mail: kostr...@genzentrum.lmu.de > WWW: www.genzentrum.lmu.de > ******************************************************* >
