[sharp-discuss] ECALC error

[Clemens Vonrhein]

Hi Fred,

this might happen if your data is very incomplete in some resolution
shells. E.g. if the MTZ file contains data tp the corners of the
detectors for only a few images. Then the ECALC procedure becomes
unstable - and you get this complaint.

Have a look at your MTZ file e.g. with SFTOOLS:

sftools <<EOF
read your.mtz
complete shells 100
quit
EOF

which should give you an idea about completeness. Afterwards you might
want to restrict the resolution of your autoSHARP run to the limits
with useful completeness.

Cheers

Clemens

On Fri, Apr 10, 2009 at 11:12:43AM -0400, Dyda wrote:
> Hi,
> 
> Does anyone know what is the likely cause of the following error during an
> autoSHARP run at the ECALC stage:
> 
>     SHELL   NO OF REFLS   RESOLUTION    MEAN DSTAR^3     MEAN F^2    
> SMOOTHED F^2    MEAN E^2-1     MEAN(E^2-1)^2
> 
>  ECALC:  **** ERROR - Empty shell - increase NSHELL.
>  ECALC:  **** ERROR - Empty shell - increase NSHELL.
> Times: User:       0.2s System:    0.0s Elapsed:     0:00 
> 
> According to mtzdump, the input file project-unique.data.mtz is fine.
> 
> Thank you for your  help.
> 
>                                                                               
> Fred
> 
> *******************************************************************************
> Fred Dyda, Ph.D.                       Phone:301-402-4496
> Laboratory of Molecular Biology        Fax: 301-496-0201
> DHHS/NIH/NIDDK                         e-mail:Fred.Dyda at nih.gov  
> Bldg. 5. Room 303             
> Bethesda, MD 20892-0560      URGENT message e-mail: 2022476710 at mms.att.net
> Google map: 39.000597, -77.102102
> http://www2.niddk.nih.gov/NIDDKLabs/IntramuralFaculty/DydaFred
> *******************************************************************************
> _______________________________________________
> sharp-discuss mailing list
> sharp-discuss at globalphasing.com
> https://www.globalphasing.com/mailman/listinfo/sharp-discuss

-- 

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