Hi Matt The problem may be that SFTOOLS is changing the wrong cell, because different cells may be associated with dataset identifiers in the file. You can convert the file to ASCII using mtztona4, edit all the cells you see (DCELL and CELL) and convert back to MTZ using na4tomtz.
Cheers -- Ian > -----Original Message----- > From: owner-ccp...@jiscmail.ac.uk > [mailto:owner-ccp...@jiscmail.ac.uk] On Behalf Of Matt Warkentin > Sent: 13 November 2009 20:52 > To: ccp4bb@jiscmail.ac.uk > Subject: edit mtz cell in header? > > Howdy folks > > I'm having an infuriating problem with an mtz file and sftools. I'm > sure this is an easy fix. Here's the situation: phaser gave me an > mtz and pdb file with bad cell information. It's I213, but the cell > is listed as > > 168.981 168.981 168.982 > > i.e. NOT cubic - this creates an error with my crystallography > software downstream (buster-TNT) > > So this looks like a bug in phaser, but I'm not worried about solving > that problem right now, I just want to go in and manually change the > cell info so its correct. This was easy for the pdb file obviously > because its ASCII, but the mtz is binary and requires the use of > programs that know how to read the header info. So I found sftools, > which is the program to use for that right? > > Within sftools, I said > > READ blah.mtz > > LIST CELL - at this point the incorrect cell was listed > > SET CELL > 168.981 168.981 168.981 - at this point the correct cell was listed > > LIST CELL - just to be sure, yes the correct cell is listed > > WRITE fixed.mtz > > QUIT > > Now, when I go open the new mtz file with my crystallography software, > it still complains and reports the incorrect cell. > > If I open fixed.mtz with sftools and LIST CELL it also reports the > incorrect cell. > > So it looks like sftools is not saving the correct cell to the mtz > file. Any thoughts? Is there another way to change that header? > > thanks > matt > > Disclaimer This communication is confidential and may contain privileged information intended solely for the named addressee(s). It may not be used or disclosed except for the purpose for which it has been sent. If you are not the intended recipient you must not review, use, disclose, copy, distribute or take any action in reliance upon it. If you have received this communication in error, please notify Astex Therapeutics Ltd by emailing i.tic...@astex-therapeutics.com and destroy all copies of the message and any attached documents. Astex Therapeutics Ltd monitors, controls and protects all its messaging traffic in compliance with its corporate email policy. The Company accepts no liability or responsibility for any onward transmission or use of emails and attachments having left the Astex Therapeutics domain. Unless expressly stated, opinions in this message are those of the individual sender and not of Astex Therapeutics Ltd. The recipient should check this email and any attachments for the presence of computer viruses. Astex Therapeutics Ltd accepts no liability for damage caused by any virus transmitted by this email. E-mail is susceptible to data corruption, interception, unauthorized amendment, and tampering, Astex Therapeutics Ltd only send and receive e-mails on the basis that the Company is not liable for any such alteration or any consequences thereof. Astex Therapeutics Ltd., Registered in England at 436 Cambridge Science Park, Cambridge CB4 0QA under number 3751674
