Dear All, Sorry, finally have released an updated version where this problem has gone away: xia2.blogspot.com has the details.
Best wishes, Graeme On 6 November 2012 10:31, Graeme Winter <graeme.win...@gmail.com> wrote: > Well there's a funny thing. It seems that this is already in xia2 (strange > moment when I wade in there to make the change and found it already made, > it seems from my logs in May) > > However, it seems that I have not actually released this version. My bad. > > An updated release will appear shortly. > > best wishes, > > Graeme > > On 5 Nov 2012, at 15:13, Graeme Winter wrote: > > Thanks indeed Eleanor, when I get a moment I will add this too to the xia2 > cad script! > > Best wishes, > > Graeme > > > On 5 November 2012 11:37, Antony Oliver <antony.oli...@sussex.ac.uk>wrote: > >> Thanks Eleanor - guess I should have plumbed the depths of the CAD manual >> a little further. >> >> Works perfectly. >> >> Antony. >> >> --- >> Dr Antony W Oliver >> Senior Research Fellow >> CR-UK DNA Repair Enzymes Group >> Genome Damage and Stability Centre >> Science Park Road >> University of Sussex >> Falmer, Brighton, BN1 9RQ >> >> email: antony.oli...@sussex.ac.uk >> tel (office): +44 (0)1273 678349 >> tel (lab): +44 (0)1273 677512 >> >> On Nov 5, 2012, at 11:24 AM, Eleanor Dodson wrote: >> >> > Just give CAD the resolution cut off of the new data set.. >> > Eleanor >> > From the CAD documentation.. >> > RESOLUTION [ RESOLUTION OVERALL <dmin> <dmax> ] | [RESOLUTION >> FILE_NUMBER <i> <dmin> <dmax> ] >> > >> > Use either: >> > >> > RESOLUTION OVERALL <dmin> <dmax> >> > for overall resolution limits, or: >> > RESOLUTION FILE_NUMBER <i> <dmin> <dmax> >> > to set input limit for FILE_NUMBER <i>. >> > <dmax>, <dmin> are the resolution limits for the data to be included, >> i.e. data are included for which >> > (1/<dmax>)**2 >= 4 sin**2theta/lambda**2 >=(1/<dmin>)**2 >> > NOTE: Defaults are 0.1 and 1000.0 Angstrom. >> > >> > >> > On 5 Nov 2012, at 09:53, Antony Oliver wrote: >> > >> >> Am I worrying about something unnecessarily? >> >> >> >> I have several protein-drug datasets, all in the same spacegroup, but >> wildly varying resolutions. >> >> I wish to use the same reflections for calculating R-free in all cases. >> >> >> >> Using xia2 with a reference dataset for both indexing and R-free seems >> to work fine, apart from the fact that the resulting mtz file, now contains >> R-free labels for reflections that have no observations… i.e. taken from >> the higher resolution "reference dataset"; see output below. >> >> >> >> I get essentially the same results using CAD to copy the R-free column >> between mtzfiles…. >> >> >> >> Is this actually a problem - or is it just my innate sense of tidiness >> that wants the resolution values to be the same? >> >> >> >> >> >> Many thanks, >> >> >> >> Antony. >> >> >> >> Col Sort Min Max Num % Mean Mean Resolution >> Type Column >> >> num order Missing complete abs. Low High >> label >> >> >> >> 1 ASC 0 36 0 100.00 14.2 14.2 57.66 2.02 >> H H >> >> 2 NONE 0 36 0 100.00 14.6 14.6 57.66 2.02 >> H K >> >> 3 NONE 0 38 0 100.00 14.8 14.8 57.66 2.02 >> H L >> >> 4 NONE 0.0 19.0 132 99.18 9.52 9.52 57.40 2.02 I >> >> FreeR_flag >> >> 5 NONE -30.6 10855.5 11647 28.03 202.72 203.43 57.66 3.17 >> J IMEAN >> >> 6 NONE 1.5 356.4 11647 28.03 11.52 11.52 57.66 3.17 >> Q SIGIMEAN >> >> 7 NONE 7.8 1040.0 11647 28.03 109.05 109.05 57.66 3.17 >> F F >> >> 8 NONE 1.4 23.8 11647 28.03 6.59 6.59 57.66 3.17 >> Q SIGF >> >> >> >> >> >> No. of reflections used in FILE STATISTICS 16183 >> >> >> >> >> >> >> >> >> >> >> >> --- >> >> Dr Antony W Oliver >> >> Senior Research Fellow >> >> CR-UK DNA Repair Enzymes Group >> >> Genome Damage and Stability Centre >> >> Science Park Road >> >> University of Sussex >> >> Falmer, Brighton, BN1 9RQ >> >> >> >> email: antony.oli...@sussex.ac.uk >> >> tel (office): +44 (0)1273 678349 >> >> tel (lab): +44 (0)1273 677512 >> >> >> > >> > > >
