#!/bin/sh # EXAMPLE 1: AUTOMATED MAD SOLUTION WITH DEFAULT PIPELINE (AFRO/CRUNCH2/BP3/SOLOMON/ARP/wARP+REFMAC) set -e # Name of the sub-directory crank will be run in. ROOT=mad_gere_infl mkdir $ROOT cd $ROOT # EXAMPLE 1: gere inflection point as SAD crank2 << END faest substrdet refatompick handdet dmfull comb_phdmmb fsigf plus f=F_infl(+) sigf=SIGF_infl(+) file=$CEXAM/tutorial/data/gere_MAD_nat.mtz fsigf minus f=F_infl(-) sigf=SIGF_infl(-) sequence file=$CEXAM/data/gere.pir model substr atomtype=Se fp=-5.6 fpp=3.4 END