[ccp4bb]: guiSIDE

[David Briggs <d.briggs@mail.cryst.bbk.ac.uk>]

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Dear all

	(especially Tassos & Victor)

	Having played with a pre-release version of guiSIDE at Heidelberg
(at the fantastically well organised and generally brilliant EMBL "Automated
Macromolecular Structure Solution" workshop) , I couldn't wait to
play with it at home... now I've got it, I've got a few questions...

	I can't seem to read waters into the program - while I fully
understand that waters have neither rotamers nor torsion angles to refine,
they do have an important role to play - my first attempts to play
with guiSIDE without the waters generally moved a whole bunch of side
chains into density where the waters were. My protein is a zinc
metalloenzyme as well, so you can imagine what the active site looked like
after the zincs were removed...

	I've tried the standard 'HOH' & 'WAT' for the waters, and I've
stuck with the standard refmac naming for Zincs and Calciums... but the
program stops no matter what... any Ideas?

	Under normal circumstances I would RTFM - but I can't seem to find
one...

	Putting that minor gripe to one side, it did a rather fantastic
job of rebuilding 1500 residues in under 10minutes.... (apart from those
near waters and zincs and calciums)

	Cheers in advance for any help/scorn/pity/etc...

		Dave

PS - My boss wants to know if it can handle multiple conformations as
well - but he's just showing off 'cos he's got better resolution than
me...
___________________________________________________________________________
				#
David Briggs			# Tel : 0207 631 6835
Bacterial Toxins Group		#
School of Crystallography	# Fax : 0207 631 6803
Birkbeck College		#
Malet St			# http://www.cryst.bbk.ac.uk/~ebrig02/
London				#
WC1E 7HX			# Office : EB9/B092
___________________________________________________________________________

Now I have X-ray crystallography to look forward to every morning, I
hardly ever contemplate the futility of my bleak existence...
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