that should have been sort -gk5 XDS_ASCII.HKL | more
(I should have tested before posting!) best, Kay On Tue, 25 Jun 2013 09:16:52 +0100, Kay Diederichs <[email protected]> wrote: ... >b) inspect the outliers in XDS_ASCII.HKL with something like >sort -nk5 XDS_ASCII.HKL | more >looking for observations which have negative sigma (i.e. are outliers) _and_ >have high intensity _and_ have |h| >> |k| _and_ |h| >>|l| . If you find any, I >would simply remove the negative sign with an editor, save the modified >XDS_ASCII.HKL and re-run XDSCONV, finally obtaining a MTZ file that includes >this reflection.
