-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 If you want to remove the indices which are not observed, you can use sftools (this has been suggested to me on this board, sorry I do not remember by whom).
sftools << eof read yourfile.mtz select only column IMEAN present write temp1.mtz END eof mv temp1.mtz yourfile.mtz This way mtzdmp reports the resolution of your data, not of the indices, and I find this a clean solution. Cheers, Tim On 11/05/2012 10:53 AM, 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<mailto:antony.oli...@sussex.ac.uk> tel > (office): +44 (0)1273 678349 tel (lab): +44 (0)1273 677512 > > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFQl6Q+UxlJ7aRr7hoRAnJxAKDJka3GNBDOePq29MyfsCUGTXhjggCffy4J QIlkkxo4iV3i9G4xtB+hCd0= =Mku1 -----END PGP SIGNATURE-----
