Hello all, There seems to be some confusion in our lab regarding which data to use when reporting diffraction data from the scale.log file of HKL2000. Specifically, we are wondering about total and unique reflections. What we have decided to use is the # observations (374747)from the scale.log file for all films i.e. under the chart:
Summary of reflection intensities and R-factors by batch number Then for unique reflections I looked at the "Summary of observation redundances by shells" and took the total from all hkl (57555). When I divide the former by the latter I get the average redundancy for all hkl which to us implied that we have the right numbers. However, someone else mentioned that I should use the total number of reflections reported at the beginning of the scale.log file prior to the initial scale: total number of reflections used 873929 And then for the unique reflections, use the 59274 reported here: Storage required for H list 33 K list 931 unique reflection list 59274 In my .pdb file, it reports the number of reflections as: 54625 We basically went with the ratio that corresponds to the average redundancy. I hope this make sense to someone. Did I use the right data? Thank you Mona Rahman -- Mona N. Rahman, Ph.D. Post-doctoral Fellow Botterell Hall, Room 634 Department of Biochemistry Queen's University Kingston, ON, K7L 3N6 Tel: 613-533-6392 E-mail: [EMAIL PROTECTED]
