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Of course, any program trying to determine the space group (or Laue
group) wants unmerged data (unless it's merged in P1), since any
merging of symmetry equivalents assumes the symmetry (although it may
be possible to detect _higher_ symmetry).
Pointless reads an unmerged MTZ file as output from Mosflm & input to
Scala. A suitable file can be created from other formats using the
CCP4 program COMBAT (or dtrek2scala for d*trek files).
If someone can provide me with specifications and examples of other
formats, eg hkl2000 output or XDS output, I might sometime get round
to making Pointless read these files directly, but it's not high on
my priority list.
Phil
On 9 Jan 2007, at 18:19, Petrus H Zwart wrote:
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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]
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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
