#!/bin/sh

# Sulfur-SAD dataset for bovine cubic insulin, collected by Paul Adams' group at ALS
# Sites are from Hyss if you tell it to look for the six S atoms
# Sites 1-3 are in fact supersites for the 3 disulphide bonds
# Sites 4-6 are wrong

# With COMPLETE OFF occupancy goes up for supersites, and down for wrong sites
# With COMPLETE ON it loses 2 of the 3 wrong sites, splits each of the
# 3 supersites, and adds 1 spurious site next to the 2nd supersite
# Obviously your mileage may vary, but this is what I get.

phaser << eof
TITLE insulin SSAD
MODE EP_AUTO
HKLIN $CEXAM/data/SSADinsulin.mtz
ATOM CRYSTAL insulin PDB $CEXAM/data/hyss_6site.pdb
CRYSTAL insulin DATASET CuKa &
    LABIN F+ = F_CuKa(+) SIGF(+) = SIGF_CuKa(+) F- = F_CuKa(-) SIGF(-) = SIGF_CuKa(-)
WAVELENGTH 1.54000
COMPOSITION BY COMPONENT
COMPOSITION PROTEIN SEQ $CEXAM/data/insulin.seq NUMBER 1
ROOT $CCP4_SCR/EP_insulin
LLGCOMPLETE COMPLETE ON
LLGCOMPLETE SCATTERER S
eof