#!/bin/csh # # solve.com file to run SOLVE/RESOLVE version 2.01 # setenv SYMINFO /usr/local/lib/solve/syminfo.lib # set CCP4 and SOLVETMPDIR and SYMOP variables: # setenv CCP4_OPEN UNKNOWN setenv SOLVETMPDIR /var/tmp setenv SYMOP /usr/local/lib/solve/symop.lib setenv SYMINFO /usr/local/lib/solve/syminfo.lib # # use all system resources: # unlimit # # # command file to solve an SAD dataset (Pt 1-wavelength) # # solve< solve.log logfile solve.logfile resolution 20 3.0 cell 76 28 42 90 103 90 symfile /usr/local/lib/solve/c2.sym readformatted ! readformatted/readdenzo/readtrek/readccp4_unmerged premerged ! premerged/ unmerged read_intensities ! read_intensities/read_amplitudes fixscattfactors ! fixscattfactors/refscattfactors mad_atom se lambda 1 label SAD data for Pt rawmadfile lam1.intensities fprprv_mad 5.0 nsolsite_deriv 2 ! 2 atoms max SAD ! solve an SAD dataset EOD # # Now do density modification and build a model: resolve<resolve.log !solvent_content 0.40 seq_file seq.dat ! sequence file EOD # All done; your output phases are in resolve.mtz and # your model is in resolve.pdb #