Mantis Bug Tracker

View Issue Details Jump to Notes ] Issue History ] Print ]
IDProjectCategoryView StatusDate SubmittedLast Update
0000138Rosetta[All Projects] Incorrect Resultspublic2012-10-19 12:072012-10-19 12:07
Reportersmlewis 
Assigned Tosmlewis 
PrioritylowSeverityminorReproducibilityalways
StatusassignedResolutionopen 
PlatformOSOS Version
Product Version 
Fixed in Version 
Summary0000138: InterfaceAnalyzer mishandles cross-interface disulfides
DescriptionInterfaceAnalyzer fails to treat cross-interface disulfides as broken in the separated state, leading to grossly incorrect dg_separated values, poisoned by about 6000 REU worth of disulfide energies. It is unclear how it should treat interfaces linked by a cross-chain disulfide.

A) Refuse to score such poses?

B) Perhaps score as disulfide in the complex case, and score as not-disulfide in the separated case (with repackable cysteines)?

C) Perhaps B but in both cases multiply the disulfide terms by zero post-scoring? (turning them off in the scorefunction may result in incorrect packing?)
TagsNo tags attached.
Application(s) AffectedInterfaceAnaylzerMover and its app
Command Line UsedInterfaceAnaylzer -s 1s78.pdb (an antibody FAB with cross-chain disulfides; use the CH1/CL subcomplex)
Developer OptionsConfirmed As Bug
Fixed in SVN Version
Attached Files

- Relationships

-  Notes
There are no notes attached to this issue.

- Issue History
Date Modified Username Field Change
2012-10-19 12:07 smlewis New Issue
2012-10-19 12:07 smlewis Status new => assigned
2012-10-19 12:07 smlewis Assigned To => smlewis


Copyright © 2000 - 2012 MantisBT Group
Powered by Mantis Bugtracker