[sharp-discuss] anomalous signal in native

[Clemens Vonrhein]

Hi Francis,

yes, autoSHARP treats the native as being without any anomalous
signal. So the DANO, SIGDANO and ISYM columns are removed.

What I would do:

  - take the final SIN file from your autoSHARP MIRAS run (this could
    be the last or last but one SHARP run, depending if the program
    selected the original or the inverted hand during density
    modification).

  - take the MTZ file used in that final autoSHARP run

Now you want to create a MTZ file that has the native
DANO/SIGDANO/ISYM columns added. But you also want it scaled
correctly. Something liek that

  cad hklin1 native.mtz hklin2 autosharp.mtz hklout cad.mtz <<e
  LABI FILE 1 E1=F E2=SIGF E3=DANO E4=SIGDANO E5=ISYM
  LABI FILE 2 ALL
  END
  e

  scaleit hklin cad.mtz hklout scaleit.mtz <<e
  LABI FP=FMIDnat SIGFP=SMIDnat -
       FPH1=F SIGFPH1=SIGF DPH1=DANO SIGDPH1=SIGDANO
  END
  e

Then

  * copy the scaleit.mtz into sharpfiles/datafiles/xyz.data.mtz

  * from the SHARP Control Panel, start SHARP based on that final SIN
    file

  * in the first compound (C-1) at the batch level (B-1):

    * select the columns F, SIGF, DANO, SIGDANO and ISYM

    * refine non-isomorphism parameters for anomalous data

  * in the global section: sepcify to run frmo cycle 1 to 3 again

This job you can then submit and look at the LLG residual maps: there
you should have a ANO map for the first compound (your native) with
hopefully peaks corresponding to your anomalous scatterers.


Hope that gets you started ...

Cheers

Clemens


On Mon, Oct 26, 2009 at 05:11:18PM -0600, Francis E Reyes wrote:
> 
> Hi all!
> 
> New to the sharp world. I have a native dataset containing an
>     anomalous scatterer (due to the ligand). I have other derivatives
>     also, so I wanted to do a MIRAS. However, how can I search for the  
> SAD
>     signal in the native dataset (and also use it as a 'native' for the
>     other datasets). I am using AutoSHARP.
> 
> 
>     Thanks!
> 
> 
>     FR
> ---------------------------------------------
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
> 
> gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D
> 
> 8AE2 F2F4 90F7 9640 28BC  686F 78FD 6669 67BA 8D5D
> 
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