
        Test Data from crystals of dendrotoxin from green mamba.
        --------------------------------------------------------

This directory contains data obtained from Tadeusz Skarzynski:

  TI: CRYSTAL-STRUCTURE OF ALPHA-DENDROTOXIN FROM THE GREEN MAMBA VENOM AND
      ITS COMPARISON WITH THE STRUCTURE OF BOVINE PANCREATIC TRYPSIN-
      INHIBITOR    
  AU: SKARZYNSKI_T
  JN: JOURNAL OF MOLECULAR BIOLOGY, 1992, Vol.224, No.3, pp.671-683

The coordinates have been deposited with the Protein Data Bank - entry 1dtx.
However the native reflection data in toxd.na4 are not that actually used for
the final refinement. The file here only contains data to 2.3Ang

The toxd.pdb file contains the same coordinatess as 1dtx.dat
The reflection file is in Ian Tickle's na4 format.  To convert to mtz use:

1) na4tomtz.exam - this creates the basic MTZ file toxd_old.mtz

2) completedata.exam - this introduces Missing Number Flags, completes
                     the dataset and adds a free-R column, giving
                     the file toxd.mtz

The majority of example scripts use the latter file, toxd.mtz (e.g.
they assume a free-R column is already present).

Examples can be found in the directories $CEXAM/unix/runnable,
$CEXAM/unix/non-runnable and $CEXAM/vms. The scripts have been hacked at Daresbury, 
particularly to use the approved `sh' rather than `csh'. Some example output 
files are given (*.log-dist). The examples that used to be in $CEXAM/toxd
have been removed since they were out-of-date.

------
Peter Brick, Martyn Winn
