Hi all,
I am trying to follow good practices and keep my set of free reflections
between data sets, eg. in this case between an in-house low resolution and a
synchrotron high resolution data set. High resolution data from hkl2000 were
imported through the ccp4i task, keeping the low resolution FreeRs. This mtz
file contains both unit cells, see below. The refined data set contains only
one unit cell description, unfortunately the one from the FreeR
(refmac5.5.72 and refmac5.5.70). As the two unit cells are sufficiently
different, coot displays the model towards the edge of the density, real
space refinement pulls the model back in the middle, refmac then starts with
really high Rs and pulls the model back "out".
When using rather ancient refmac5.2.0019, the mtz file has the correct unit
cell description.
Btw. both refinements look about the same. The only difference is a rather
annoying shift of the electron density that is displayed in coot based on
different unit cell in the mtz file.
Is there a way to tell refmac which of the two unit cells to put in the
output mtz file? Intuitively, it should be the one from which the amplitudes
originate?
Cheers
Jan
*mtz file after import*
1 myprotein
high_reso
synchrotron
79.0610 79.0610 311.7950 90.0000 90.0000 90.0000
1.00000
2 myprotein
low_resol
rotating_anode
78.5860 78.5860 311.1900 90.0000 90.0000 90.0000
1.54180
*refmac5.5.0072*
2 myprotein
low_reso
rotating_anode
78.5860 78.5860 311.1900 90.0000 90.0000 90.0000
1.54180
*refmac5.2.0019:*
1 myprotein
high_reso
synchrotron
79.0610 79.0610 311.7950 90.0000 90.0000 90.0000
1.00000
--
--
Jan Abendroth
deCODE biostructures
Seattle / Bainbridge Island, WA, USA
work: JAbendroth_at_decode.com
home: Jan.Abendroth_at_gmail.com
