Thanks a lot, Garib, as always, there is a new version of refmac just out that fixes all the problems.
Cheers Jan 2009/2/26 Garib Murshudov <ga...@ysbl.york.ac.uk> > I think we have fixed this problem just recently. The problem was related > with refmac not being able to pick correct dataset from mtz. IF there was > one dataset in mtz then there was no problem > > Please have a look: > www.ysbl.york.ac.uk/refmac/latest_refmac.html > > Garib > > > On 26 Feb 2009, at 21:52, Jan Abendroth wrote: > > 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 > > > -- -- Jan Abendroth deCODE biostructures Seattle / Bainbridge Island, WA, USA work: JAbendroth_at_decode.com home: Jan.Abendroth_at_gmail.com
