[buster-discuss] Restraints

Ashley Pike ashley.pike at sgc.ox.ac.uk
Wed Feb 7 15:32:11 CET 2018

No – buster doesn’t have any explicit rotamer/rama restraints as far as I know. In my experience refining in the 3.4-4A range, the best way to achieve such restraints is to use target restraints to a reference model(s). If this doesn’t exist then it will be challenging. What is the resolution you are working at? Also what is the level of anisotropy – if it is anything like most of our  ‘low resolution’ data, the headline number often hides even lower resolution in certain directions!   Having said this, if you have a goodish input model then buster normally does a really good job of keeping everything together nicely.

There are a lot of individual geometry parameters you could try tinkering with:


Globally you can define a rmsd bond target using –r option


From: buster-discuss [mailto:buster-discuss-bounces at globalphasing.com] On Behalf Of F.Xavier Gomis-Rüth
Sent: 07 February 2018 11:36
To: buster-discuss at globalphasing.com
Subject: [buster-discuss] Restraints

Dear Buster List,

we are currently working with a very large low-resolution structure and using BUSTER/TNT for refinement and map calculation.

Given the limitation of the resolution, we would be very interested in applying enhanced rotamer, geometric (for bond lengths and

angles) and Ramachandran restraints, as the evaluation with MOLPROBITY after each refinement cycle gives a very high number of

outliers despite a good overall Clashscore (6.14; 100%) and Molprobity Score (2.63; 96%). Is there a way to impose such restraints?

Thanks a lot in advance,
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