Hi Kenneth, I am experiencing exactly the same problem, in similar conditions: refinement with H at 0.84 A resolution. >From a bunch of tests made yesterday, I have found that it is linked to >incompatibilities between cif dictionaries definitions and H names in the >input PDB. For me, one simple solution to that problem, was to remove all H atoms from my input pdb and let refmac rebuild them (MAKE HYDR ALL). I hope the trick will work for you.
By the way, I am facing an other problem: Clashes in inter residues H-bonds between H and acceptor atoms. What is the correct way to define these. The HYDBND pdb definition doesn't seems to work. Do I need to use LINK definitions ? Is there a way to do that automatically ? Cheers, Pierre ________________________________ De : CCP4 bulletin board [[email protected]] de la part de Robbie Joosten [[email protected]] Date d'envoi : vendredi 28 octobre 2011 09:42 À : [email protected] Objet : Re: [ccp4bb] refmac 5.6 ccp4 6.2.0 Hi Kenneth, This looks like an off-by-one bug in the restraint generation. Typical sources are weird LINKs, wrong atom names and bad luck. I suggest you make sure you have the very latest Refmac and dictionary and try setting up a new refinement instead of recycling an old job. If that doesn't work, we may need a closer look at your input model. Cheers, Robbie > Date: Thu, 27 Oct 2011 20:48:49 -0500 > From: [email protected] > Subject: [ccp4bb] refmac 5.6 ccp4 6.2.0 > To: [email protected] > > 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
