Hi Peter,
At the moment autosol requires that the datasets all be indexed the same way...
All the best,
Tom T
________________________________________
From: [email protected] [[email protected]] on behalf of Peter Zwart [[email protected]]
Sent: Friday, March 21, 2014 4:30 PM
To: Todd Jason Green
Cc: [email protected]
Subject: Re: [phenixbb] xtriage reindexing suggestions
Hi Todd,
The symmetry operator that would jumble up I+ and I- is
(h,k,l)->(-h,-k,-l) [and symmetry related ones]. Once you provide a
dataset that contain anomalous flags, the ASU is expanded such that
Friedel mates are considered to be independent reflections (i.e.
Friedel symmetry is not part of list of operators). Because of this,
the troublesome situation you describe doesn't happen.
I wouldn't be surprised if autosol does all these things for you btw,
but better confirm with Tom.
HTH
Peter
On 21 March 2014 15:14, Todd Jason Green
Hello all-
I am trying to merge a few partial Se datasets. I am certain that I will have to reindex one or more to make sure that + and - reflections are not jumbled up. Can someone confirm that xtriage take this into account in suggesting to reindex one dataset in relation to a reference dataset? ie. does it use something like maximizing the anomalous signal in suggesting whether or not reindexing is necessary? I think the below suggests as much but I wanted confirmation:
Automatic re-indexing For each data set supplied (other than the first data set given), all possible re-indexing matrices are derived as described by Grosse-Kunstleve et al. (2005). Each data set isautomatically re-indexed using the matrix that maximizes the correlation of amplitudes
Have a good weekend. -Todd
My Example: Reference analyses The following reindexing operators have been found:
------------------------------------------------- | Operator | Correlation | matches (%) | choice | ------------------------------------------------- | -k,h,l | 0.874 | 70.1 | <--- | | h,k,l | 0.032 | 76.7 | | -------------------------------------------------
If the data is reindexed with operator (-k,h,l), the correlation of the intensities to the reference data is maximized. sx205b_anom.sca This can be done for instance with: phenix.reflection_file_converter sx205b_anom.sca --change_of_basis="-k,h,l"
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-- ----------------------------------------------------------------- P.H. Zwart Research Scientist Berkeley Center for Structural Biology Lawrence Berkeley National Laboratories 1 Cyclotron Road, Berkeley, CA-94703, USA Cell: 510 289 9246 BCSB: http://bcsb.als.lbl.gov PHENIX: http://www.phenix-online.org SASTBX: http://sastbx.als.lbl.gov ----------------------------------------------------------------- _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb