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Hi Folks, In moments like this the program "pointless" from the CCP4 prerelease web page is uniquely useful - it will score all of the plausible spacegroup choices and will give you the answer in a matter of moments. Can save a lot of bother! Cheers, Graeme -----Original Message----- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Rob Gruninger Sent: 30 November 2006 17:51 To: Michael K Swan Cc: [email protected] Subject: Re: [ccp4bb]: HKL2000 processing. *** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk *** Hi Michelle, I had a similar problem which was a result of misindexing. The data set indexed as orthorombic but was actually monoclinic. When I scaled the data as monoclinic my rejections dropped from several thousand to a hundred or so. Regards Rob > Hi All, > I have a question about processing in HKL2000. > I have a dataset which looks like it will go out to 2.5A but the > problem is that when I have integrated the 360 frames (180degrees) to > 2.4A I get a large number of rejects on scaling which exceeds the > 50000 limit. So is there any way to increase this limit or another > method of reducing the number of rejects? > I can get scaling to work if I either cut the resolution down to 3.0 > or lower but alternatively if I exclude alot of frames and leave say > 90 then the rejects are below 50000 and the scaling produces data that > looks good to at least 2.6-2.5A according to the I/sigma and an Rmerge > <0.5 in the final shell, however the completeness suffers due to the > low number of frames. > I should also say that I am suspicious that one of the reasons for all > the rejects might be that in the centre of the pattern the spots are > of a good radial shape but towards the edge they become more > elongated. I tried using the elliptical spot feature of HKL2000 but > this doesn't seem to be ideal as the spots are not always elongated in the same direction. > Any thoughts or suggestions would be much appreciated, > > Mike Swan. > -- Robert J.Gruninger B.Sc. Graduate student Department of Chemistry & Biochemistry University of Lethbridge, 4401 University Dr. Lethbridge, AB, Canada, T1K 3M4 Phone:(403)329-2746 Fax:(403)329-2057
