[phenixbb] Scaling of diffraction data

Morten Groftehauge mortengroftehauge.work at gmail.com
Wed May 2 09:09:53 PDT 2012


Hi Jens,

There's a beta version of a program called BLEND doing the rounds that'll
do euclidian hierarchy clustering for you and scale the data I believe.
That's what you want because you don't want to scale data that isn't
sufficiently isomorphous. Try asking on CCP4bb (sorry phenix). Two of the
talks at the CCP4 study weekend 2012 highlighted euclidian clustering (one
was Wayne Hendrickson and forget who the other one was... maybe it was the
XFEL talk?).

Med venlig hilsen
Morten

On 25 April 2012 21:27, Terwilliger, Thomas C <terwilliger at lanl.gov> wrote:

>  Hi Jens,
>
> Not exactly..but you can put in your native and a "derivative" in an MIR
> script and it will scale the derivative to your "native" and write out
> mir_fbar.mtz in the TEMP0/ directory (you can just stop the job as soon as
> it has done scaling).  This will apply solve local scaling.
>
> All the best
> Tom T
>
> autosol {
>   quick = True
>   seq_file = seq.dat
>   native {
>     data = native.sca
>   }
>   deriv {
>     data = pt.sca
>     lambda = 1.4
>     atom_type = Pt
>   }
>   deriv {
>     data = ki.sca
>     lambda = 1.5
>     atom_type = I
>   }
> }
>
>  ------------------------------
> *From:* phenixbb-bounces at phenix-online.org [
> phenixbb-bounces at phenix-online.org] on behalf of jens j birktoft [
> jens.knold at gmail.com]
> *Sent:* Wednesday, April 25, 2012 9:20 AM
> *To:* PHENIX user mailing list
> *Subject:* Re: [phenixbb] Scaling of diffraction data
>
>   Hi Everybody,
>
>  Is there a protocol for re-scaling several sets of diffraction data
> against a common reference set, either native or based on a Fcalc set
> computed from a common input model.  The are from a number of
> derivatives, are all isomorphus, and are anomalous data .  We want to
> compare the relative peak heights in Fo-Fc and Anom. difference maps
>
>  Cheers
>
>  Jens
>
>
> +++++++++++++++++++++++++++++++++++++++++++++++++++
> Jens J. Birktoft
> e-mail:  birktoft @ nyu.edu <jens.knold at gmail.com> ; Phone: 212-749-5057
> +++++++++++++++++++++++++++++++++++++++++++++++++++
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
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>
>


-- 
Morten K Grøftehauge, PhD
Pohl Group
Durham University
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