# command file to solve a 2-deriv MIR dataset # CCP4_OPEN environmental variable set to UNKNOWN so file overwriting will work setenv CCP4_OPEN UNKNOWN solve <<*** ! solve a 2-deriv MIR dataset @solve.setup ! get our standard information read in logfile mir.logfile ! write out most information to this file. ! summary info will be written to solve.prt readformatted ! alternatives are readdenzo, readtrek premerged ! alternative is unmerged read_intensities ! alternative is read_amplitudes rawnativefile native.intensities ! native data H K L Iobs Sigma usually ! NOTE: all datafiles must be in the same format derivative 1 ! about to enter information on derivative #1 label deriv 1 HG ! a label for this deriv atomname hg rawderivfile der1.intensities ! data from generate.com inano ! You need to tell it if anomalous diffs are ! to be used noanorefine ! use anomalous differences in phasing ! but not refinement (best option for MIR) nsolsite_deriv 2 ! max 2 sites this deriv derivative 2 label deriv 2 also hg atomname hg inano noanorefine ! use anomalous differences in phasing ! but not refinement (best option for MIR) rawderivfile der2.intensities ! the derivative data is in this file acceptance 0.35 ! accept a new site if it has a ! peak height about 1/3 of avg or more nsolsite 2 ! number of sites per deriv ! (use nsolsite_deriv to set individual values) SCALE_NATIVE ! scale the native dataset SCALE_MIR ! scale the derivs to the native ANALYZE_MIR ! analyze this mir data and set up for SOLVE SOLVE ***