autoBUSTER Example Application: Do -autoncs and TLS reveal an extra peptide in the 1osg structure?


TLS run improves extra peptide density

structure Rwork/Rfree MolProbity Ramachandran favored MolProbity score
pdb# 0.1845/0.2427 94.52% 2.81
001_control_noncs 0.1690/0.2469 95.39% 2.59
002_autoncs_initial 0.1839/0.2243 96.49% 2.22
003_followon 0.1808/0.2234 96.38% 2.23
004_TLS_from_003 0.1697/0.2107 96.49% 2.23

Fo-Fc difference maps

what map comment
EDS map for 1osg map_cf_zchain_eds.png No evidence for anything missing
000 BUSTER map for 1osg with B refinement map_cf_zchain_000buster_pdb.png Some density - but could be water?
001 BUSTER map after refinement without NCS map_cf_zchain_001_control.png Some density - but refinement without NCS does not help
003 BUSTER map with autoncs map_cf_zchain_003_autoncs.png Can interpret but weak
004 BUSTER map with autoncs & TLS map_cf_zchain_004_autoncsTLS.png Density now connected

Result pdb and mtz files

job pdb file mtz file
1osgBasicNCS_004_TLSfrom_003 1osgBasicNCS_004_TLSfrom_003_refine.pdb 1osgBasicNCS_004_TLSfrom_003_refine.mtz

Page by Oliver Smart original version 21 July 2009. Address problems, corrections and clarifications