Hello Evette, I've encountered the same problem.
I have a perl utility that does much of what you would like. It will run scalepack for you iteratively until the number of rejections converges, or it will parse scalepack output. The output has <I/sigI> by shell gleaned from the scale log with the same resolution bins used in scaling. The usage for parsing is "autoscale.pl -e scale.log" See if this is of any use. Best, --Paul --- On Mon, 11/1/10, Radisky, Evette S., Ph.D. <radisky.eve...@mayo.edu> wrote: From: Radisky, Evette S., Ph.D. <radisky.eve...@mayo.edu> Subject: [ccp4bb] finding <I/Sigma(I)> from HKL Scalepack To: CCP4BB@JISCMAIL.AC.UK Date: Monday, November 1, 2010, 4:18 PM finding <I/Sigma(I)> from HKL Scalepack Dear all, I have previously used SCALA for data reduction, and in publications and pdb depositions, reported the "Mn(I/sd)" output from SCALA for the whole data set and for the highest resolution shell. We now have some data that has instead been reduced using the HKL suite, and I am confused about how to find the value that would be equivalent to Mn(I/sd) from SCALA. For I/Sigma(I) I've been advised by a colleague more familiar with HKL to manually calculate from average I divided by average error (sigma). As pointed out in a previous ccp4bb thread, this would give me <I>/<Sigma(I)>, which is not the same as <I/Sigma(I)>. Two questions: (1) Is this <I>/<Sigma(I)> what is generally reported in the literature for data processed with the HKL suite? (2) Since I would also like to know the Mn(I/sd) by shell anyway so that I can compare to previous data sets, is there a way to extract this value from the scalepack log, or is there a simple reflection file analysis utility that could read the .sca or .mtz file to extract this information? Thanks for any clarifications or suggestions! Evette Evette S. Radisky, Ph.D. Assistant Professor Mayo Clinic Cancer Center Griffin Cancer Research Building, Rm 310 4500 San Pablo Road Jacksonville, FL 32224 (904) 953-6372
autoscale.pl
Description: Perl program
