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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 <[log in to unmask]> 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: [log in to unmask] > 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: [log in to unmask] > >> tel (office): +44 (0)1273 678349 > >> tel (lab): +44 (0)1273 677512 > >> > > >