title: Creating protein models from electron-density maps using particle-filtering methods.
abstract: BACKGROUND
  One bottleneck in high-throughput protein crystallography is interpreting an electron-density map, that is, fitting a molecular model to the 3D picture crystallography produces. Previously, we developed ACMI (Automatic Crystallographic Map Interpreter), an algorithm that uses a probabilistic model to infer an accurate protein backbone layout. Here, we use a sampling method known as particle filtering to produce a set of all-atom protein models. We use the output of ACMI to guide the particle filter's sampling, producing an accurate, physically feasible set of structures.
  
  
  RESULTS
  We test our algorithm on 10 poor-quality experimental density maps. We show that particle filtering produces accurate all-atom models, resulting in fewer chains, lower sidechain RMS error and reduced R factor, compared to simply placing the best-matching sidechains on ACMI's trace. We show that our approach produces a more accurate model than three leading methods--Textal, Resolve and ARP/WARP--in terms of main chain completeness, sidechain identification and crystallographic R factor.
  
  
  BACKGROUND
  Source code and experimental density maps available at http://ftp.cs.wisc.edu/machine-learning/shavlik-group/programs/acmi/
authors.affiliation: Department of Computer Sciences, University of Wisconsin, Madison, WI 53706, USA. dimaio@cs.wisc.edu
authors.forename: Frank
authors.initials: F
authors.lastname: DiMaio
authors.forename: Dmitry A
authors.initials: DA
authors.lastname: Kondrashov
authors.forename: Eduard
authors.initials: E
authors.lastname: Bitto
authors.forename: Ameet
authors.initials: A
authors.lastname: Soni
authors.forename: Craig A
authors.initials: CA
authors.lastname: Bingman
authors.forename: George N
authors.initials: GN
authors.lastname: Phillips
authors.forename: Jude W
authors.initials: JW
authors.lastname: Shavlik
mesh_terms: D015502:Absorptiometry, Photon / Q000379:methods*; D000465:Algorithms; D003198:Computer Simulation; D018360:Crystallography, X-Ray / Q000379:methods*; D005374:Filtration / Q000379:methods; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D010316:Particle Size; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000648:ultrastructure*
chemical_list: D011506:Proteins