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good old days of non-existant HKL2000 gui interface... people read the manual
and such...
to avoid this "misindexing" situation in the future, take the crystal
orientation parameters (crystal rotx roty rotz in the end of the .x file)
from the first wavelength that you index and use these parameters for all
other wavelengths provided that you did not rotate the crystal between the
wavelengths. it's best done in a denzo script but HKL2000 can be persuaded to
take in these parameters as well.
On Thursday 01 December 2005 12:39 pm, Yuequan Shen wrote:
> yes. I use HKL2000 to process the data. I will definitely try to reindex my
> data. But why the data sets at inflection wavelength and remote wavelength
> did not have this kind of problem ?
luck, pure luck...
Petr
>
> yuequan
>
> At 11:27 AM 12/1/2005, Petr Leiman wrote:
> >Did you use HKL2000 to process your data?
> >Did you try reindexing?
> >
> >On Thursday 01 December 2005 11:55 am, you wrote:
> > > Hello, everyone,
> > >
> > > I got one weird thing happened during my last MAD data collection.
> > > There are total 52 Se sites in the one asymmetric unit of my crystal.
> > > The space group is P65. After collected 180 degree data set at the Se
> > > peak wavelength, I noticed significant decay (from 2.6A to 4.0) during
> > > the inverse beam data collection. I stopped the inverse beam data
> > > collection after collecting 90 degree data. And then I collect another
> > > 180 degree data set using the inverse beam after moving to the another
> > > spot of the crystal. I used the same strategy to collect data sets at
> > > inflection wavelength and remote wavelength using the same crystal.
> > > The problem occur during the data process. I had no any problem to
> > > scale the inf and rem data sets. However, I can not scale the peak data
> > > sets together (Rmerge =45% in every shell) collected from two different
> > > spots of the same crystal but no any problem to scale them separately
> > > (Rmerge=6.0% in total for each one). I tried other crystals and found
> > > the same thing.
> > > The cc value in SOLVE program between different wavelengths is 0.1 for
> > > peak vs inf or rem and 0.8 for inf vs rem. The SOLVE refuse to find any
> > > solution (" --No solutions found...quitting " ).
> > > .
> > >
> > > I am wondering if you guys have the similar experience. any
> > > suggestion and comments are welcome!
> > >
> > > yuequan
> > >
> > > the university of chicago
> > >
> > >
> > >
> > >
> > >
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