Re: [ccp4bb] Arg distorsion during refinement

2018-02-09 Thread Dale Tronrud
Coincidentally, I just noticed this problem while perusing a validation report last night and am tooling up to see if I can get this problem fixed. The origin of the flaw is the asymmetry of the NH1 and NH2 atoms in Arginine. If one considers only bonding it would appear that these two

[ccp4bb] Arg distorsion during refinement

2018-02-09 Thread Oganesyan, Vaheh
Dear crystallographers, Lately when refining a structure (at 2.8A) with Refmac5 I've found that nearly all Arg residues get distorted at one angle: NE-CZ-NH1(2). Starting model has 120*, final model 123*(117*), which validation server considers a major issue. May any of you recognize why is