[sharp-discuss] SAD phase autosharp input

[Clemens Vonrhein]

Dear Yi,

as already mentioned, your sequence file should look like this:

  > some text

  ADFRGQWERTYIPASDFGHKLCVNM*

The column labels of your MTZ file can be anything: since you will
tell autoSHARP what column labels from the MTZ file it should use for
FMID, SMID, DANO, SANO and ISYM. It looks to me that on the very first
page of the autoSHARP input form you told it to use 'unmerged' data
(when it should have been 'merged and scaled'): if you have a
SCALEPACK file in format 'original nomerge' than the 'unmerged' option
is the right one. But with MTZ files: always use 'merged ...'. You
will then see input boxes for each dataset to tell the program about
column labels.

Cheers

Clemens

On Mon, Apr 09, 2007 at 05:56:23PM -0500, Yi Xue wrote:
> Dear all:
> 
>     I tried to run a heavy atom refinment and phasing job using SAD data.
> 
> 
>      I edited a pir file as required, but an error msg constantly showed:
> 
>      ' second line of sequence file wrong: the second line of your sequence
> file ... should be empty - please check the format description in the
> documentation, correct this and re-start'
> 
>      Another wrong msg is about the mtz file:
>     'ERROR:  Neither FMID nor SMID given for wavelength 1'
> 
>      However, I did modify the card lables,  below is from the head
> information of my mtz file:
> 
>    * Column Labels :
> 
>  H K L FreeR_flag FMID SMID DANO SANO F_New(+) SIGF_New(+) F_New(-)
> SIGF_New(-) IMEAN_New SIGIMEAN_New I_New(+) SIGI_New(+) I_New(-) SIGI_New(-)
> ISYM
> 
>    I am quite confused and I am also wondering is there any way to designate
> the column labels in autosharp for SAD phasing?
> 
> thanks
> Yi
> 
> 
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> 

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