CalcFCF_SQ

This tool should be used to calculate a proper and final Fobs/Fcalc FCF file (LIST 4 STYLE) after running SQUEEZE in the solvent subtraction mode.
Note: This tool was needed in combination with SHELXL97 refinement but is now essentially obsolete when SQUEEZE is run in the preferred mode in combination with the new SHELXL2014 refinement program.

Assumptions:
SHELXL(97 or 2014) refinement before SQUEEZE with the files name.ins & name.hkl with result file name.res

PLATON/SQUEEZE is run with the files name.res & name.hkl with as result the files name_sqd.ins, name_sqd.hkl, name_sqd.sqf & name_sqd.sqz

SHELXL(97 or 2014) refinement with name_sqd.ins & name_sqd.hkl with as result name_sqd.res into name_sqd.ins

Note: The SHELXL jobs should have the ACTA instruction included.

Required input files for PLATON/CalcFCF_SQ are:

  1. name_sqd.resi: the final model refined against solvent free data

  2. name_sqd.hkl: the 'solvent-free' reflection file used in the final refinement.

  3. name_sqd.sqf: File with SQUEEZE info to be appended to the final CIF

  4. name_sqd.sqz

  5. name_sqd.cif: The CIF file to which the name_sqd.sqf will be appended.

The reflection 'fcf' produced on '.hkp' will contain the original 'Fo**2' data (scaled on F(calc)) and F(calc)**2 data as the square of Fc = Fc(model) + F(solvent). Fc(model) is calculated from the model in '.res'.

Note: Prior to the output of the 'fcf' file, redundant reflection data are averaged and sorted into a unique reflection file.

It might be profitable to average the reflection file used for SQUEEZE prior to the SQUEEZE operation. A-priori averaging should be no problem when either absorption correction is applied or not an issue for the particular dataset.

Note: In the non-SQUEEZE mode (i.e. with no data in the reflection record beyond column 80) the F(obs)**2 found before column 80 is used.

VOID TOOLS PLATON HOMEPAGE

27-Jan-2014 A.L.Spek