[sharp-discuss] Trivial problem?

[Luca Pellegrini]

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