Making a PDB file

Patrick G. Grant pgg5366 at
Mon Aug 23 00:35:00 EST 1993

To anyone who has made a PDB file,

  I am interested in making a PDB file for the various aflatoxins that I am 
working with.  My intentions are to use these files in our lab with RASMOL or
MULTI molecular modeling programs.  I have the papers with the positional
parameters, isotropic and anisotropic temperature factors.  I have also 
downloaded the format documentation from Brookhaven and followed it as closely
as possible.

  However, the structure that is produced is flawed at several points but does
generally look like aflatoxin B1.  Some of the flaws are bonds not being 
displayed, bond angles not agreeing with the papers and misplacement of 
hydrogen atoms.  

  I would also be interested in any ftp sites that had the crystallographic 
data of AfB1 or any other aflatoxins.  A summary of the procedure I followed 
for the orthorombic crystal structue is listed below.

	1. Entered all the header info
	2. Entered in the unit cell dimensions and angles  
	3. Entered the positional parameteres in Angstroms
	4. Entered the temperature factors
	5. Entered the values in the MASTER statement
	6. Terminated the file with the END statement

  I would appreciate any help, hints or references that could improve the 



Patrick G. Grant (XIV)				I highly recommend my favorite
pgg5366 at				book  "Perelandra" by C.S.Lewis
(409) 862-4977 Voice wk

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