#!/bin/csh -v # solve.com -- take 1 mad dataset and solve it # version that reads ccp4 mtz data file # setenv CCP4_OPEN UNKNOWN solve << end logfile solve.logfile ! write out most information to this file. resolution 20 2.0 ! you need resolution. Cell params read ! from the mtz file. ! get the data from ccp4 file mad_fbar-cad.mtz: labin FPH1=FL4 SIGFPH1=SIGFL4 DPH1=DANOL4 SIGDPH1=SIGDANOL4 labin FPH2=FL1 SIGFPH2=SIGFL1 DPH2=DANOL1 SIGDPH2=SIGDANOL1 labin FPH3=FL2 SIGFPH3=SIGFL2 DPH3=DANOL2 SIGDPH3=SIGDANOL2 labin FPH4=FL3 SIGFPH4=SIGFL3 DPH4=DANOL3 SIGDPH4=SIGDANOL3 hklin ../Mtz/scaleit_PtMAD_L.mtz ! scaled data is all ready refscattfactors ! alternative is fixscattfactors mad_atom pt lambda 1 label set 1 with 2 pt atoms, lambda 1 wavelength 1.080 fprimv_mad -12.813 fprprv_mad 3.9164 lambda 2 wavelength 1.0711 ! wavelength value fprimv_mad -12.5 ! f' value at this wavelength fprprv_mad 10.1971 ! f doubleprime value lambda 3 wavelength 1.0721 fprimv_mad -25.1193 fprprv_mad 5.1 lambda 4 wavelength 0.980 fprimv_mad -8.26140 fprprv_mad 8.74150 nres 180 nanomalous 5 ! analyze_mad solve !--------all done---------- end