#!/bin/sh set -e if test ! -f $CCP4_SCR/toxd_sf.mtz; then echo '! run sf_calc first' 1>&2 exit 1 fi if test ! -f $CCP4_SCR/toxd_phase_mir.mtz; then echo '! run the mlphare.exam procedure first' 1>&2 exit 1 fi # Calculate m|Fo| - D|Fc| and 2m|Fo| - D|Fc| coefficients from # native structure factor amplitude and calculated structure # factor. These are similar to the coefficients output by REFMAC. # used to distinguish different runs in html logfile CCP_PROGRAM_ID=run1 export CCP_PROGRAM_ID sigmaa hklin $CCP4_SCR/toxd_sf hklout $CCP4_SCR/junk << eof TITLE MTZ SIGMAA test. RANGES 10 500 !# No of bins for analysing agst S, PARTIAL !# Option for Fo-Fc type coefficients ERROR LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 - FC=FC_sf PHIC=AC_sf LABOUT WCMB=WWT1 DELFWT=DELWFT1 - FWT=FWT1 END eof ############################################################## # Set option COMBINE to combine phase information from # eg isomorphous replacement with partial structure # # Calculate structure factors. # File toxd_mir.mtz can be generated using mlphare.sh sfall \ HKLIN $CCP4_SCR/toxd_phase_mir \ HKLOUT $CCP4_SCR/toxd_sf_mir \ XYZIN $CEXAM/toxd/toxd.pdb \ << END TITLE Structure factors calculed for toxd. GRID 152 96 64 !div CELL by these should give .=. 0.7 A MODE SFCALC XYZIN HKLIN RESOLUTION 37 2.1 BINS 60 RSCB 8.0 2.1 SFSG 19 LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 LABOUT ALLIN FC=FCtoxd PHIC=PHICtoxd END # used to distinguish different runs in html logfile CCP_PROGRAM_ID=run2 export CCP_PROGRAM_ID sigmaa \ HKLIN $CCP4_SCR/toxd_sf_mir \ hklout $CCP4_SCR/junk \ << END-sigmaa TITLE Phase combination RANGES 10 500 !# No of bins for analysing agst S, ERROR COMBINE PART 1 LABI FP=FTOXD3 SIGFP=SIGFTOXD3 PHIBP=PHI_mir WP=W_mir - HLA=HLA HLB=HLB HLC=HLC HLD=HLD - FC=FCtoxd PHIC=PHICtoxd LABO PHCMB=PHCMB1 WCMB=FOMCMB1 FWT=FWT1 PHFWT=PHWT1 END END-sigmaa #