title: Developments in the CCP4 molecular-graphics project.
abstract: Progress towards structure determination that is both high-throughput and high-value is dependent on the development of integrated and automatic tools for electron-density map interpretation and for the analysis of the resulting atomic models. Advances in map-interpretation algorithms are extending the resolution regime in which fully automatic tools can work reliably, but at present human intervention is required to interpret poor regions of macromolecular electron density, particularly where crystallographic data is only available to modest resolution [for example, I/sigma(I) < 2.0 for minimum resolution 2.5 A]. In such cases, a set of manual and semi-manual model-building molecular-graphics tools is needed. At the same time, converting the knowledge encapsulated in a molecular structure into understanding is dependent upon visualization tools, which must be able to communicate that understanding to others by means of both static and dynamic representations. CCP4 mg is a program designed to meet these needs in a way that is closely integrated with the ongoing development of CCP4 as a program suite suitable for both low- and high-intervention computational structural biology. As well as providing a carefully designed user interface to advanced algorithms of model building and analysis, CCP4 mg is intended to present a graphical toolkit to developers of novel algorithms in these fields.
authors.affiliation: Department of Chemistry, University of York, England. ccp4mg@ccp4.ac.uk
authors.forename: Liz
authors.initials: L
authors.lastname: Potterton
authors.forename: Stuart
authors.initials: S
authors.lastname: McNicholas
authors.forename: Eugene
authors.initials: E
authors.lastname: Krissinel
authors.forename: Jan
authors.initials: J
authors.lastname: Gruber
authors.forename: Kevin
authors.initials: K
authors.lastname: Cowtan
authors.forename: Paul
authors.initials: P
authors.lastname: Emsley
authors.forename: Garib N
authors.initials: GN
authors.lastname: Murshudov
authors.forename: Serge
authors.initials: S
authors.lastname: Cohen
authors.forename: Anastassis
authors.initials: A
authors.lastname: Perrakis
authors.forename: Martin
authors.initials: M
authors.lastname: Noble
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D018360:Crystallography, X-Ray; D004583:Electrons; D008024:Ligands; D008958:Models, Molecular; D009696:Nucleic Acids / Q000737:chemistry; D019151:Peptide Library; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*; D012984:Software; D055672:Static Electricity; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D009696:Nucleic Acids; D019151:Peptide Library; D011506:Proteins