Hi Nigel,


Actually, this may have been due to a mistake on my part leading to a bad input structure. I will double-check tomorrow and let you know. I do know that many older structures containing N-acetyl sugars have the amide bond badly twisted suggesting that at some point the restraint libraries didn't cover it. If this case turns out to be my fault I apologise for the false alarm.


Best regards,


Tristan



From: Nigel Moriarty <[email protected]>
Sent: Thursday, 21 January 2016 5:28 AM
To: Tristan Croll
Cc: [email protected]
Subject: Re: [phenixbb] N-acetylgalactosamine lacking amide planarity restraint
 
Tristan

Can you send the model so I can check what is happening.

Cheers

Nigel

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Nigel W. Moriarty
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On Mon, Jan 18, 2016 at 5:19 AM, Tristan Croll <[email protected]> wrote:

Hi,


I'm refining a structure that includes an O-linked N-acetylgalactosamine (NGA) residue, and from the way it's behaving the N-acetyl amide clearly has no restraints on its planarity. It's currently twisted almost 45 degrees from planar despite having no close contacts.


Cheers,


Tristan


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