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
