[sharp-discuss] labels

Clemens Vonrhein vonrhein@globalphasing.com
Wed, 2 Jul 2003 09:22:47 +0100


Dear Tea,

could you send the check_input.asc file please?

Is it possible that you started SHARP based on an existing SIN file
(that used a MTZ file with column names DANOw1, SANOw1 and ISYMw1)?
You then changed to using a different MTZ files (with different column
names DANO, SANO and ISYM)?

I guess the SIN file has a line like

  COLUMN .... DANO=DANOw1 SANO=SANOw1 ISYM=ISYMw1

(which is wrong and should be DANO=DANO SANO=SANO ISYM=ISYM).

It is possible that the SIN file editor didn't pick up the changes of
column names: try going to the batch level of your native and
derivative and re-select the column names (which triggers a JavaScript
function to re-set the value of various variables).

It is always a bit tricky when you start SHARP based on a previous run
AND change the MTZ file. If you do that you need to go to all BATCH
levels and re-select the column names (even if they show up
correctly). ... it's a JavaScript 'feature' but I won't get into
details ...

Also: if you have two MTZ files

  native    : F SIGF
  derivative: F SIGF DANO SANO ISYM

you can't just combine them using e.g. mtzutils (UNIQU keyword)! This
will leave you with a single column F and SIGF (which might even be a
combination of native and derivative). The way to do it is:

cad hklin1 nat.mtz hklin2 der.mtz hklout nat+der.data.mtz <<end_ip
LABI FILE 1 E1=F    E2=SIGF
LABO FILE 1 E1=Fnat E2=SIGFnat
LABI FILE 1 E1=F    E2=SIGF    E3=DANO    E4=SANO    E5=ISYM
LABO FILE 1 E1=Fder E2=SIGFder E3=DANOder E4=SANOder E5=ISYMder
END
end_ip

==> this will make sure you have unique column names for each dataset.

Cheers

Clemens

On Wed, Jul 02, 2003 at 09:54:30AM +0200, Tea Pavkov wrote:
> Hi all!
> I tried to run SIRAS in SHARP, and I input native as compound 1, and derivative as compaund 2. Before I merged the 2 mtz files of native and derivative in one, so I have F, SIGF of native and F, SIGF, DANO, SANO and ISYM for derivative. So, for the first compound I only define F and SIGF for native. And when I run SHARP I get this errormessage. Can I leave "none" for the rest 3 colums or is that a problem?
> 
> Thank you
> 
> Tea
> 
> --------------------------------------------------------------------------------------------------
>           Section 1 : INITIAL ESTIMATION OF PARAMETERS
> 
> 
>  ***  Warning
>  From LRASSN : Program Label DANOw1 was not assigned
>  
>  
>  ***  Warning
>  From LRASSN : Program Label SANOw1 was not assigned
>  
>  
>  ***  Warning
>  From LRASSN : Program Label ISYMw1 was not assigned
>  
>  sharp:  Error in label assignments
> -------------------------------------------------------------------------------------------------------------------------
> Mag. Pavkov Tea
> K.F-Uni Graz, Institute for Chemistry
> Structural Biology
> Heinrichstrasse 28
> 8010 Graz, AT
> Tel: +43 316 380 5414
-- 

***************************************************************
* Clemens Vonrhein, Ph.D.     vonrhein AT GlobalPhasing DOT com
*
*  Global Phasing Ltd.
*  Sheraton House, Castle Park     Tel: +44-(0)1223-353033
*  Cambridge CB3 0AX, UK           Fax: +44-(0)1223-366889
*--------------------------------------------------------------
* BUSTER Development Group      (http://www.globalphasing.com)
***************************************************************