[ccp4bb]: Additional capability needed for CIF generation in mtz2various (fwd)

[M.D.Winn@dl.ac.uk (M.D.Winn)]

***  For details on how to be removed from this list visit the  ***
***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***


Dear Ethan,

Looking at the code, I think mtz2various is supposed
to be able to do this (intensities at least, but mmCIF
itself ain't keen on derivative data for example). But
having tried it, it doesn't seem to. Possibly an
undocumented feature ...

Am at ECM at the moment; I'll investigate better when
I get back.

Cheers,

Martyn

> Folks:
> 
> I am trying to deposit structure factors with the PDB, but I've
> hit a snag.  I'd like a general pathway that lets me produce an
> acceptable CIF file containing any arbitrary subset of the 
> information in an mtz file.  In particular I'd like to be able
> to include the measured I and sig(I).
> 
> So far as I can determine, the mtz2various utility would be the
> way to go, except that it basically ignores all entries other
> than FP, SIGFP, FC, and PHIC.
> 
> For instance, the input script
> 
>   mtz2various HKLIN BMSC001.mtz HKLOUT BMSC001.cif <<EOF
>   OUTPUT CIF data_BMSC001
>   LABIN  I=I SIGI=SIGI FREE=FreeR_flag FP=F SIGFP=SIGF FC=FC PHIC=PHIC
>   END
>   EOF
> 
> produces a CIF file containing
> 
>   [...]
>   loop_
>   _refln.index_h
>   _refln.index_k
>   _refln.index_l
>   _refln.status
>   _refln.F_meas_au 
>   _refln.F_meas_sigma_au 
>   _refln.F_calc 
>   _refln.phase_calc 
>     -33    0    9 o      53.3  15.8     99.9     0.0
>     -33    0   10 o      90.2  10.0     78.6     0.0
>   [...]
> 
> The I, SIGI data is ignored despite being present, as shown
> by the following partial output from mtzdmp:
> 
>  Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
>  num order               Missing complete          abs.   Low    High       label 
> 
>    1 ASC    -33      30      0  100.00     -5.4     12.7  78.77   1.80   H  H
>    2 NONE     0      87      0  100.00     32.6     32.6  78.77   1.80   H  K
>    3 NONE     0      35      0  100.00     13.2     13.2  78.77   1.80   H  L
>    4 NONE   14.4  3757.5 18414   81.23   249.65   249.65  20.91   1.80   F  F
>    5 NONE    2.3   405.2 18414   81.23     9.67     9.67  20.91   1.80   Q  SIGF
>    6 NONE  -61.1171805.3 18414   81.23  1019.06  1019.29  20.91   1.80   J  I
>    7 NONE    1.9 20165.9 18414   81.23    58.91    58.91  20.91   1.80   Q  SIGI
>    8 NONE    0.0    19.0     0  100.00     9.51     9.51  78.77   1.80   I  FreeR_flag
>    9 NONE    0.4  4845.3   248   99.75   275.70   275.70  19.90   1.80   F  FC
>   10 NONE    0.0   360.0   248   99.75   178.39   178.39  19.90   1.80   P  PHIC
> 
> 
> 
> Can someone either suggest an alternative method of producing
> CIF files, or provide an upgraded mtz2various that actually
> dumps the column data requested by LABIN?
> 
> 			Ethan A Merritt
> 			merritt@u.washington.edu
> 


-- 


**************************************************************************
*                                                                        *
*                  Dr. Martyn Winn                                       *
*                                                                        *
*      Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, ENGLAND     *
*      Tel: +44 1925 603455    E-mail: m.d.winn@ccp4.ac.uk (personal)    *
*      Fax: +44 1925 603124    E-mail: ccp4@ccp4.ac.uk  (CCP4 problems)  * 
*          URL: http://www.dl.ac.uk/CCP/CCP4/martyn/martyn.html          *
**************************************************************************