For the record:-UNK is for unknown residues only. That means that you know that you are looking at an amino acid you just don't know which. You should assign element types. It used to be defined to CB (just like ALA), it now goes to CG. I don't see the point of this update.-UNL is for unknown hetero compounds.-UNX is for unknown solo atoms.-DN id for unknown deoxy nucleotide. Cheers,Robbie Date: Fri, 17 Jun 2011 12:22:50 +0100 From: twom...@globalphasing.com Subject: Re: [ccp4bb] Follow-up: non-waters among structured solvent atoms To: CCP4BB@JISCMAIL.AC.UK
On 16 Jun 2011, at 17:19, Pavel Afonine wrote:Hi, On Thu, Jun 16, 2011 at 7:49 AM, Jan Dohnalek <dohnalek...@gmail.com> wrote: Modeling more UNKNOWN atoms might be the future for these cases? one needs to specify chemical element type in 77-78 position, otherwise these records are useless. But if you know the chemical element type then there's no point in calling it UNK. BUSTER uses the scattering factors for oxygen for modelling X, on the grounds that you'll have put in an X because it doesn't look enough unlike water to be obviously something else. Tom
