Re: [ccp4bb] converting structure factor files to mtz files

[Herbert J. Bernstein]

If you want to "roll your own"...


If you add the data_xxx line to make this a legal CIF, you should
be able to read it with ciftbx if you are working in a Fortran application
or CBFlib if you are working in a C application.  You will find
a variety of CIF tools pointed to from the IUCr web site and from the
RCSB web site.



At 7:49 PM -0400 10/31/07, Zheng Zhou wrote:

Hi,

Could anyone give a quick hint for the Fortran format for the following structure factor mmCIF file? or Is there any easy program or better way to convert it? I think I need to skip first 3 columns.

Thanks in advance.

Joe

loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.status
1 1 1    2    0    0     617.50       5.41  o
1 1 1    4    0    0     773.50       6.92  o
1 1 1    6    0    0      62.30       3.19  o

I am trying to view the electron density of a published structure. I downloaded the file from pdb and used cif2mtz in ccp4. I think the following output mtz is wrong.

* Column Labels :

H K L FREE FP SIGFP F(+) SIGF(+) F(-) SIGF(-) DP SIGDP I(+) SIGI(+) I(-) SIGI(-)

 * Column Types :

 H H H I F Q G L G L D Q K M K M

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   88.0800   86.3600   80.7700   90.0000   95.7100   90.0000

 *  Resolution Range :

    0.00045    0.29217     (     47.298 -      1.850 A )

 * Sort Order :

      1     2     3     0     0

 * Space group = 'C 1 2 1' (number     5)



 OVERALL FILE STATISTICS for resolution range   0.000 -   0.292
 =======================

Col Sort Min Max Num % Mean Mean Resolution Type Column num order Missing complete abs. Low High label

   1 ASC    -47      47      0  100.00      -1.4     17.9  47.28   1.85   H  H
   2 NONE     0      46      0  100.00     17.2     17.2  47.28   1.85   H  K
   3 NONE     0      43      0  100.00     16.4     16.4  47.28   1.85   H  L

4 NONE 0.0 19.0 0 100.00 9.52 9.52 47.28 1.85 I FREE

   5 NONE    0.0  1566.0    50   99.90   162.85   162.85  47.28   1.85   F  FP

6 NONE 0.0 82.1 50 99.90 9.49 9.49 47.28 1.85 Q SIGFP 7 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 G F(+) 8 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 L SIGF(+) 9 BOTH ? ? 51373 0.00 ? ? - 999.00 0.00 G F(-) 10 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 L SIGF(-)

  11 BOTH     ?       ?  51373    0.00      ?        ?  -999.00   0.00   D  DP

12 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 Q SIGDP 13 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 K I(+) 14 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 M SIGI(+) 15 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 K I(-) 16 BOTH ? ? 51373 0.00 ? ? -999.00 0.00 M SIGI(-)

 No. of reflections used in FILE STATISTICS    51373



 LIST OF REFLECTIONS
 ===================

-47 1 1 0.00 0.00 0.00 ? ? ? ? ? ? ? ? ? ? -47 1 2 0.00 0.00 0.00 ? ? ? ? ? ? ? ? ? ? -47 1 3 17.00 0.00 0.00 ? ? ? ? ? ? ? ? ?

--
=====================================================
 Herbert J. Bernstein, Professor of Computer Science
   Dowling College, Kramer Science Center, KSC 121
        Idle Hour Blvd, Oakdale, NY, 11769

                 +1-631-244-3035
                 [EMAIL PROTECTED]
=====================================================