Hi, currently Refmac writes the wrong info for the low resolution cutoff, for example:
REMARK 3 PROGRAM : REFMAC 5.6.0119 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 84.35 In contrast Shel-X puts in: REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.00 The mtzdump of the MTZ file shows: 1 NONE -83 0 0 100.00 -27.0 27.0 84.35 1.00 H H 2 NONE 0 97 0 100.00 54.9 54.9 84.35 1.00 H K 3 ASC 0 83 0 100.00 31.0 31.0 84.35 1.00 H L 4 NONE 0.0 1.0 0 100.00 0.95 0.95 84.35 1.00 I FREE 5 NONE 0.0 2071.8 435 99.82 125.22 125.22 10.00 1.00 F FP 6 NONE 0.9 90.0 435 99.82 2.73 2.73 10.00 1.00 Q SIGFP So obviously what has happened is that the Free R flags have been generated to the high resolution cutoff and the low-res reflections, i.e. below 10 Ang only have HKL & FREE defined. Somewhere along the line (this is data from the PDB) the low-res F's were lost. So IMO one cannot claim that these data were "used" in refinement. Getting tthe low-res cutoff wrong has a big effect on the electron density that one expects for a given resolution range! It seems to me that it would be preferable to omit information rather than risk putting in the wrong value, at least then one would know to go find the info somewhere else. Cheers -- Ian