-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Jan,
could you attach or include the refmac script, please? Cheers, Tim On 07/27/12 08:10, Jan Abendroth wrote: > 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 > > - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.12 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFQEmP9UxlJ7aRr7hoRAhDCAKCmiSgPpx5aqkZPvuldAQwXofcLsACgyDXB Hc5pt3GxEHdgyhL58n86enE= =NnwH -----END PGP SIGNATURE-----
