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Sorry for the coot question... The question is whether there is a problem drawing symmetry molecules in coot in space group C2. Here's the background: I'm refining and building a structure using refmac and coot in space group C2. I have a molecular replacement solution with one dimer (call it dimer 1) in the asymmetric unit. I've done a round of refinement in REFMAC: REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 REMARK 3 R VALUE (WORKING SET) : 0.43359 REMARK 3 FREE R VALUE : 0.45645 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.7 REMARK 3 BOND LENGTHS REFINED ATOMS (A): 679 ; 0.014 ; 0.022 CRYST1 91.111 44.071 54.992 90.00 101.23 90.00 C 1 2 1 Working in Coot, I see good density for dimer 1. Here's the problem. I also see very strong 2Fo-Fc density indicating a second dimer (call it dimer 2). Coot does NOT draw a symmetry molecule in the density for dimer 2, but several lines of evidence suggest that this density represents a crystallographic symmetry mate of dimer 1. 1. There is no Fo-Fc density for dimer 2, which indicates that REFMAC thinks dimer 2 is a crystallographic symmetry mate of dimer 1. 2. Careful inspection of few residues shows that the density for dimer 2 is identical to that of dimer 1. 3. I looked at the structure in O. O draws a symmetry molecule at the location of dimer 2. 4. I ran neighbors.inp of CNS. CNS puts a symmetry molecule at the location of dimer 2. 5. MOLREP refuses to put a second dimer in the asymmetric unit. Based on these data, I'd like to ask whether anyone has had problems drawing symmetry molecules in C2 in coot? Thanks. Jack -- John J. Tanner Professor of Chemistry and Biochemistry University of Missouri-Columbia 125 Chemistry Building Columbia, MO 65211 Phone: 573-884-1280 Fax: 573-882-2754 Email: [EMAIL PROTECTED] http://www.chem.missouri.edu/TannerGroup/tanner.html
