[sharp-discuss] Trivial problem?

[Clemens Vonrhein]

Hi Luca,

yes, that sounds like a trivial problem ... your MTZ file looks ok to
me as well. Maybe

* check permissions of npi-esrf14.4.data.mtz?

  It needs to be readable by the httpd process, so

    chmod 0644 npi-esrf14.4.data.mtz

  might be required.

* do you have a file npi-esrf14.4.data.mtzlog in the same directory?
  And if so: does it contain a correct 'mtzdmp'-style output?

* anything in /usr/local/sharp-2.6/sushi/logs/error_log that relates
  to this problem somehow?

* double-check that the column names you gave in the autoSHARP input
  don't contain spaces or tabs ... unlikely, but one never knows.

* if you also have (merged) *.sca files (SCALA writes them too): just
  start from those ... it's my preferred way these days (since SHELXC
  during the HA detection stage requires *.sca files anywya and this
  way autoSHARP can pass the original files over instead of doing
  again a MTZ->SCA conversion).

Cheers

Clemens

On Tue, Nov 22, 2011 at 04:01:44PM +0000, Luca Pellegrini wrote:
> Hello,
> 
> I am having an apparently trivial problem that I can't seem to figure out. I am trying to run Sharp in MAD mode, using peak (F_peak) and inflexion data (F_infl). When I start Sharp, it complains that it can't find Fs  of the correct type F in my file:
> 
> ERROR  
>  : No column "F_peak" of type "F" found in file
>            /usr/local/sharp-2.6/users/lp212/None.sharp/datafiles/npi-esrf14.4.data.mtz!
> 
> As far as I can tell, the mtz file looks ok. I report below the mtzdump of my mtz file. Can anyone please help?
> 
> Thanks,
> Luca
> 
> ***mtzdump***
> 
>  OPENED INPUT MTZ FILE 
>  Logical Name: HKLIN   Filename: /usr/local/sharp-2.6/users/lp212/None.sharp/datafiles/npi-esrf14.4.data.mtz 
> 
> 
>  Spacegroup information obtained from library file: 
>  Logical Name: SYMINFO   Filename: /sw/share/xtal/ccp4-6.2.0/lib/data/syminfo.lib
> 
>  * Title:
> 
>  npi esrf14.4 24october2011 Scala of ID29Oct11 H3 data
> 
>  * Base dataset:
> 
>         0 HKL_base
>           HKL_base
>           HKL_base
> 
>  * Number of Datasets = 3
> 
>  * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
> 
>         1 New
>           New
>           New
>             154.7187  154.7187  145.2614   90.0000   90.0000  120.0000
>              0.99188
>         2 SeHM10N52
>           C5_9
>           Peak
>             152.5392  152.5392  141.8202   90.0000   90.0000  120.0000
>              0.97920
>         3 SeHM10N52
>           C5_9renamed
>           Infl
>             152.5300  152.5300  141.9500   90.0000   90.0000  120.0000
>              0.97950
> 
>  * Number of Columns = 17
> 
>  * Number of Reflections = 23536
> 
>  * Missing value set to NaN in input mtz file
> 
>  * HISTORY for current MTZ file :
> 
>  From FREERFLAG  6/10/2011 16:10:00 with fraction 0.050                          
>  data from CAD on  6/10/11                                                       
>  data from CAD on 18/11/11                                                       
> 
>  * Column Labels :
> 
>  H K L FreeR_flag F_nat SIGF_nat ISYM_nat F_peak SIGF_peak DANO_peak SIGDANO_peak ISYM_peak F_infl SIGF_infl DANO_infl SIGDANO_infl ISYM_infl
> 
>  * Column Types :
> 
>  H H H I F Q Y F Q D Q Y F Q D Q Y
> 
>  * Associated datasets :
> 
>  0 0 0 0 1 1 1 2 2 2 2 2 3 3 3 3 3
> 
>  * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
> 
>   154.7187  154.7187  145.2614   90.0000   90.0000  120.0000 
> 
>  *  Resolution Range :
> 
>     0.00010    0.10905     (     98.489 -      3.028 A )
> 
>  * Sort Order :
> 
>       1     2     3     0     0
> 
>  * Space group = 'H 3' (number     146)
> 
>   (spacegroup is known)
> 
> 
> Luca Pellegrini
> Department of Biochemistry
> University of Cambridge
> 80 Tennis Court Road
> Cambridge CB2 1GA - UK
> 
> Email: lp212 at cam.ac.uk
> Tel: 0044-1223-760469
> Fax: 0044-1223-766002
> Sanger building, room 3.59
> 
> 
> 
> 
> 
> 
> 
> _______________________________________________
> sharp-discuss mailing list
> sharp-discuss at globalphasing.com
> https://www.globalphasing.com/mailman/listinfo/sharp-discuss

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