Hi all, we noticed a strange behaviour of refmac5.7.0029 that comes with CCP4-6.3. We run a most basic script: 5 rounds of restrained refinement with all default parameters. The input mtz file contains besides H/K/L and FreeR_flag, IMEAN/SIGIMEAN, and F/SIGF. Refmac 5.6.0117 outputs F/SIGF, while Refmac 5.7.0029 outputs F/SIGIMEAN, see mtzdmp output below.
Any ideas? Cheers, Jan CCP4 6.2: Refmac_5.6.0117 version 5.6.0117 : 13/06/11 Col Sort Min Max Num % Mean Mean Resolution Type Column num order Missing complete abs. Low High label 1 ASC 0 22 0 100.00 8.4 8.4 47.42 2.40 H H 2 NONE 0 34 0 100.00 12.7 12.7 47.42 2.40 H K 3 NONE 0 38 0 100.00 14.4 14.4 47.42 2.40 H L 4 NONE 0.0 19.0 0 100.00 9.44 9.44 47.42 2.40 I FreeR_flag 5 NONE 11.4 2203.4 123 99.28 291.26 291.26 47.42 2.40 F F 6 NONE 3.2 87.0 123 99.28 20.52 20.52 47.42 2.40 Q SIGF 7 NONE 0.3 12246.7 0 100.00 299.12 299.12 47.42 2.40 F FC 8 NONE 0.0 360.0 0 100.00 177.62 177.62 47.42 2.40 P PHIC 9 NONE 0.1 2176.5 0 100.00 261.72 261.72 47.42 2.40 F FC_ALL 10 NONE 0.0 360.0 0 100.00 178.73 178.73 47.42 2.40 P PHIC_ALL 11 NONE 0.0 2230.3 0 100.00 272.42 272.42 47.42 2.40 F FWT 12 NONE 0.0 360.0 0 100.00 179.06 179.06 47.42 2.40 P PHWT 13 NONE 0.0 1672.5 0 100.00 57.74 57.74 47.42 2.40 F DELFWT 14 NONE 0.0 360.0 0 100.00 169.39 169.39 47.42 2.40 P PHDELWT 15 NONE 0.000 1.000 0 100.00 0.747 0.747 47.42 2.40 W FOM CCP4 6.3: Refmac_5.7.0029 version 5.7.0029 : 25/06/12 Col Sort Min Max Num % Mean Mean Resolution Type Column num order Missing complete abs. Low High label 1 ASC 0 22 0 100.00 8.4 8.4 47.42 2.40 H H 2 NONE 0 34 0 100.00 12.7 12.7 47.42 2.40 H K 3 NONE 0 38 0 100.00 14.4 14.4 47.42 2.40 H L 4 NONE 0.0 19.0 0 100.00 9.44 9.44 47.42 2.40 I FreeR_flag 5 NONE 10.9 2108.7 123 99.28 278.90 278.90 47.42 2.40 F F 6 NONE 2.2 1407.1 123 99.28 54.10 54.10 47.42 2.40 Q SIGIMEAN 7 NONE 0.1 12718.0 0 100.00 288.12 288.12 47.42 2.40 F FC 8 NONE 0.0 360.0 0 100.00 176.98 176.98 47.42 2.40 P PHIC 9 NONE 0.0 2029.2 0 100.00 248.94 248.94 47.42 2.40 F FC_ALL 10 NONE 0.0 360.0 0 100.00 180.23 180.23 47.42 2.40 P PHIC_ALL 11 NONE 0.0 2188.2 0 100.00 261.08 261.08 47.42 2.40 F FWT 12 NONE 0.0 360.0 0 100.00 179.22 179.22 47.42 2.40 P PHWT 13 NONE 0.0 1556.5 0 100.00 55.53 55.53 47.42 2.40 F DELFWT 14 NONE 0.0 360.0 0 100.00 167.97 167.97 47.42 2.40 P PHDELWT 15 NONE 0.000 1.000 0 100.00 0.744 0.744 47.42 2.40 W FOM 16 NONE 0.1 2270.0 0 100.00 267.05 267.05 47.42 2.40 F FC_ALL_LS 17 NONE 0.0 360.0 0 100.00 180.30 180.30 47.42 2.40 P PHIC_ALL_LS -- Jan Abendroth Emerald BioStructures Seattle / Bainbridge Island WA, USA home: Jan.Abendroth_at_gmail.com work: JAbendroth_at_embios.com http://www.emeraldbiostructures.com
