Just a thought: shave off parts of your model1, which you think might cause a clash perhaps, essentially keeping a core in place, then rerun molrep using model1 as fixed and search for a second. If you are successful, then SSM superimpose your complete model onto both and see what you have to fix the problem.
Jürgen - Jürgen Bosch Johns Hopkins Bloomberg School of Public Health Department of Biochemistry & Molecular Biology Johns Hopkins Malaria Research Institute 615 North Wolfe Street, W8708 Baltimore, MD 21205 Phone: +1-410-614-4742 Lab: +1-410-614-4894 Fax: +1-410-955-3655 http://web.mac.com/bosch_lab/<http://web.me.com/bosch_lab/> On Dec 7, 2010, at 4:38 PM, Arnon Lavie wrote: Hi there: The situation: We are facing difficult molecular replacement: we believe we have two molecules in the ASU, but phaser/molrep find only one. Using the electron density calculated using this single molecule, we have manually placed the 2nd molecule, albeit not good enough for rigid body refinement. Our strategy: We are looking for a program to do a 3 dimensional search around the current position of the 2nd molecule. Maybe one that calculates R-factor at the different positions, to allow to identify the correct one. ... Does anyone know of such a program, or an alternative approach? Thanks. Arnon -- *********************************************************** Arnon Lavie, Professor Dept. of Biochemistry and Molecular Genetics University of Illinois at Chicago 900 S. Ashland Ave. Molecular Biology Research Building, Room 1108 (M/C 669) Chicago, IL 60607 U.S.A. Tel: (312) 355-5029 Fax: (312) 355-4535 E-mail: la...@uic.edu<mailto:la...@uic.edu> http://www.uic.edu/labs/lavie/ ***********************************************************
