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Hi Weikai, I think xtriage or xprep might be of use here as well. Those programs do take merged data and make guesses about the space group. hth Peter ----- Original Message ----- From: [EMAIL PROTECTED] Date: Tuesday, January 9, 2007 3:42 am Subject: [ccp4bb]: Pointless HKL2000 and unmerged data To: [email protected] > *** 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 > processedby HKL2000. Apparently, POINTLESS cries for unmerged > data. I understand > using Mosflm might be the best in this case, but I am not familiar > withthe 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 > symmetryanalysis in POINTLESS? > > Regards, > > Weikai >
