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Yes, sorry Denzo keeps the partials unsummed. Raji ---------Included Message---------- >Hi, > >It doesn't necessarily matter for this discussion, but as far as I know, >denzo writes out an x file with unsummed partials, and scalepack will do >the summing. This allows scalepack to refine the mosaicity and adjust >the partiality of reflections. > >Johan > > >Raji Edayathumangalam wrote: >> *** For details on how to be removed from this list visit the *** >> *** CCP4 home page http://www.ccp4.ac.uk *** >> >> >> Here's some notes for you wrt HKL2000 to the extent of my >> understanding. >> >> 'Partially recorded' reflections for an identical h,k,l, which >> can be spread over multiple images, are already 'combined' when >> you index and process the dataset in the Denzo component of HKL2000. >> >> During the subsequent scaling/reduction/merging step, two things >> happen: 1) multiple observations of a unique hkl are >> merged/averaged/combined AND 2) a reflection and its symmetry >> equivalents are merged as well. >> >> Since it appears that you have no prior knowledge of the space >> group for the data, unless you are confident of the suggested >> lattice type, simply use HKL2000 to index, process and scale data >> all the way through in P1. Even in P1, the Scalepack default is >> to combine multiple measurements of a unique hkl (step 1 above) >> but will still be "unmerged" wrt space group symmetry. >> >> But when you specify the 'NO MERGE' option in Scalepack, multiple >> measurements of a unique hkl will also not be merged. >> >> In your case, I don't think you need to use the 'NO MERGE' option >> in Scalepack.....Unless POINTLESS does not like redundant >> observations to be combined. I have never used POINTLESS but I >> doubt this is the case. >> >> HTH. >> Raji >> >> >> >> >> >> ---------Included Message---------- >>> *** For details on how to be removed from this list visit the *** >>> *** CCP4 home page http://www.ccp4.ac.uk *** >>> >>> >>> >>> Hi All: >>> >>> I am trying POINTLESS for detecting real space group using data >> processed >>> by HKL2000. Apparently, POINTLESS cries for unmerged data. I >> understand >>> using Mosflm might be the best in this case, but I am not >> familiar with >>> the program. >>> >>> So I did the following to rescue but not sure if it is the right >> thing. >>> 1) Integrate (denzo) as P1 space group in HKL2000. 2) Scalepack >> in P1 >>> with keyword "no merge". 3) Using COMBAT in CCP4 to covert to >> mtz and >>> specify the input .sca file as "Scalepack file nomerged (no >> partials)". >>> What I am more curious about, is what exactly does "unmerged" >> mean? Does >>> it mean not reduced to asymmetric unit? Or something happened much >>> earlier in data processing, like the "no partials" comment in >> COMBAT seems >>> to suggest? If it is the latter case, why is it so important >> for symmetry >>> analysis in POINTLESS? >>> >>> Regards, >>> >>> Weikai >>> >>> >>> >> ---------End of Included Message---------- >> >> Raji Edayathumangalam >> Postdoctoral Fellow >> The Rockefeller University >> Box 224, 1230 York Avenue >> New York, NY 10021 >> >> >> >> > >-- >+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >Dr. Johan P. Turkenburg X-ray facilities manager >York Structural Biology Laboratory >Chemistry Department Phone (+) 44 1904 328253 >University of York Fax (+) 44 1904 328266 >York YO10 5YW UK Email: [EMAIL PROTECTED] >+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > ---------End of Included Message---------- Raji Edayathumangalam Postdoctoral Fellow The Rockefeller University Box 224, 1230 York Avenue New York, NY 10021
