Has anyone had problems with Refmac 5.6? I tried refining our stucture at 1.24 A, aniso with H in riding position and it just exploded! I get error in distances such as
Standard External All Bonds: 3270 0 3270 Angles: 4923 0 4923 Chirals: 214 0 214 Planes: 368 0 368 Torsions: 957 0 957 --------------------------------------- Number of reflections in file 90428 Number of reflections read 90428 CGMAT cycle number = 1 **** Bond distance outliers **** Bond distance deviations from the ideal >10.000Sigma will be monitored A 5 PRO C A - A 5 PRO HB1 A mod.= 3.344 id.= 1.329 dev= -2.015 sig.= 0.014 A 5 PRO C B - A 5 PRO HB1 B mod.= 2.997 id.= 1.329 dev= -1.668 sig.= 0.014 A 5 PRO HB1 A - A 5 PRO HG1 A mod.= 2.292 id.= 1.458 dev= -0.834 sig.= 0.021 A 5 PRO HB1 A - A 6 LEU HD23A mod.= 7.407 id.= 0.860 dev= -6.547 sig.= 0.020 A 5 PRO HB1 B - A 5 PRO HG1 B mod.= 2.247 id.= 1.458 dev= -0.789 sig.= 0.021 A 5 PRO HB1 B - A 6 LEU HD23B mod.= 6.529 id.= 0.860 dev= -5.669 sig.= 0.020 A 5 PRO HG1 A - A 5 PRO HD1 A mod.= 2.267 id.= 0.980 dev= -1.287 sig.= 0.020 A 5 PRO HG1 A - A 6 LEU N A mod.= 4.860 id.= 1.530 dev= -3.330 sig.= 0.020 A 5 PRO HG1 A - A 6 LEU HD21A mod.= 6.129 id.= 1.525 dev= -4.604 sig.= 0.021 A 5 PRO HG1 B - A 5 PRO HD1 B mod.= 2.236 id.= 0.980 dev= -1.256 sig.= 0.020 A 5 PRO HG1 B - A 6 LEU N B mod.= 4.922 id.= 1.530 dev= -3.392 sig.= 0.020 A 5 PRO HG1 B - A 6 LEU HD21B mod.= 6.664 id.= 1.525 dev= -5.139 sig.= 0.021 A 6 LEU N A - A 6 LEU CA A mod.= 1.467 id.= 0.970 dev= -0.497 sig.= 0.020 A 6 LEU N A - A 6 LEU HA A mod.= 2.005 id.= 0.970 dev= -1.035 sig.= 0.020 A 6 LEU N A - A 6 LEU CB A mod.= 2.497 id.= 1.530 dev= -0.967 sig.= 0.020 A 6 LEU N B - A 6 LEU CA B mod.= 1.469 id.= 0.970 dev= -0.499 sig.= 0.020 A 6 LEU N B - A 6 LEU HA B mod.= 2.032 id.= 0.970 dev= -1.062 sig.= 0.020 A 6 LEU N B - A 6 LEU CB B mod.= 2.446 id.= 1.530 dev= -0.916 sig.= 0.020 A 6 LEU CB A - A 6 LEU HB2 A mod.= 0.969 id.= 1.521 dev= 0.552 sig.= 0.020 A Rfree goes form 17 to 28 and R from 15 to 25. Coot map looks like a bunch of busted insect parts. I use the exact same input using ccp4 6.1.13 and Refmac 5.5 and all is good. I am forced to use the old ccp4 and refmac to publish. Rf 17 R 15. thanks -- Kenneth A. Satyshur, M.S.,Ph.D. Associate Scientist University of Wisconsin Madison, Wisconsin 53706 608-215-5207
<<attachment: satyshur.vcf>>
